FMO DATABASE

FMODB ID: 5J1MZ

Calculation Name: 1QE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QE0

Chain ID: A

ChEMBL ID:

UniProt ID: P60911

Base Structure: X-ray

Registration Date: 2023-09-24

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6209048.90214
FMO2-HF: Nuclear repulsion	6050058.655319
FMO2-HF: Total energy	-158990.246821
FMO2-MP2: Total energy	-159450.285478

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.
-10.206	-6.726	2.768	-2.061	-4.186	0.003

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 : 0.007 / q_NPA : -0.005

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	LYS	1	0.882	0.947	2.256	-8.926	-5.686	2.766	-2.005	-4.001	0.003
4	A	4	ILE	0	0.066	0.054	4.112	-0.053	0.187	0.002	-0.056	-0.185	0.000
5	A	5	PRO	0	0.024	0.005	7.331	0.191	0.191	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.964	0.967	10.418	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.003	0.002	11.951	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.044	0.027	11.791	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.028	0.030	11.174	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.887	-0.941	8.688	-1.059	-1.059	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.013	0.020	11.997	0.050	0.050	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.010	-0.006	9.635	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.023	-0.046	13.831	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.875	-0.911	16.169	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.770	-0.869	16.423	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.066	-0.023	17.949	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.845	0.912	19.659	0.092	0.092	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.892	0.923	19.859	0.094	0.094	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.013	-0.010	19.556	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.937	0.966	20.891	0.181	0.181	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.012	0.002	25.535	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.025	0.008	25.953	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.952	-0.998	23.951	-0.169	-0.169	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.038	-0.024	28.558	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.050	0.020	31.081	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.042	-0.022	29.777	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.834	-0.890	31.813	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.938	-0.956	34.544	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.022	0.007	36.495	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.046	-0.021	36.101	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.050	-0.021	38.688	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.067	-0.029	40.569	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.016	-0.001	40.849	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.048	-0.022	42.864	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.017	-0.020	39.334	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.838	0.907	39.228	0.066	0.066	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.779	-0.839	31.108	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.033	-0.003	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.794	0.854	29.078	0.142	0.142	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.002	0.005	29.928	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.011	-0.019	28.531	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.001	0.005	22.141	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.021	-0.019	24.593	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.753	-0.861	27.228	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.042	-0.032	30.293	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.049	0.005	30.057	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.863	-0.937	32.123	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.053	-0.003	33.281	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.043	-0.014	29.580	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.049	-0.002	33.466	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.794	0.909	35.423	0.079	0.079	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.907	-0.938	24.619	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	64	MET	0	0.011	-0.010	24.845	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	65	TYR	0	0.008	-0.001	17.622	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.010	-0.014	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.017	-0.019	23.115	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.808	0.918	26.265	0.125	0.125	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.835	-0.925	24.343	-0.238	-0.238	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.912	0.940	27.526	0.202	0.202	0.000	0.000	0.000	0.000
60	A	71	GLY	0	-0.021	-0.012	29.439	0.010	0.010	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.845	-0.919	30.121	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.941	0.982	31.505	0.136	0.136	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.020	0.000	30.570	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.036	0.001	26.307	0.007	0.007	0.000	0.000	0.000	0.000
65	A	76	THR	0	-0.011	-0.008	26.622	0.004	0.004	0.000	0.000	0.000	0.000
66	A	77	LEU	0	0.000	0.021	20.353	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	ARG	1	0.851	0.926	24.829	0.193	0.193	0.000	0.000	0.000	0.000
68	A	79	PRO	0	0.018	0.024	25.421	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.789	-0.925	26.928	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.030	0.017	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.008	0.000	31.370	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.008	0.004	34.004	0.002	0.002	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.006	-0.006	32.173	0.000	0.000	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.002	0.015	34.254	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.024	0.005	36.393	0.003	0.003	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.782	0.852	34.334	0.117	0.117	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.026	-0.024	36.575	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	TYR	0	0.092	0.027	38.583	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.016	0.015	41.622	0.003	0.003	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.874	-0.897	38.448	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	92	HIS	0	-0.089	-0.047	38.438	0.000	0.000	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.792	0.891	43.513	0.077	0.077	0.000	0.000	0.000	0.000
83	A	94	MET	0	0.003	0.016	40.255	0.003	0.003	0.000	0.000	0.000	0.000
84	A	95	GLN	0	0.099	0.058	46.206	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	GLY	0	-0.037	-0.010	48.926	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	ASN	0	-0.069	-0.036	46.694	0.003	0.003	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.002	-0.002	50.065	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.063	-0.031	47.179	0.004	0.004	0.000	0.000	0.000	0.000
89	A	100	GLN	0	0.004	0.016	48.788	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.028	0.004	46.971	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.045	-0.024	42.511	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.795	0.903	42.768	0.052	0.052	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.008	-0.009	38.057	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	105	TYR	0	-0.032	-0.049	33.022	0.005	0.005	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.009	-0.004	30.067	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	107	ASN	0	0.083	0.009	27.179	0.003	0.003	0.000	0.000	0.000	0.000
97	A	108	GLY	0	-0.011	0.012	25.009	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	109	PRO	0	-0.030	-0.014	20.702	0.010	0.010	0.000	0.000	0.000	0.000
99	A	110	MET	0	-0.084	-0.011	22.726	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	PHE	0	-0.004	-0.037	18.192	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.890	0.952	22.022	0.111	0.111	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.048	-0.031	17.974	0.006	0.006	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.038	-0.046	14.586	0.016	0.016	0.000	0.000	0.000	0.000
104	A	122	ARG	1	0.875	0.941	16.119	0.135	0.135	0.000	0.000	0.000	0.000
105	A	123	GLN	0	-0.050	-0.008	16.699	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	124	PHE	0	-0.030	-0.010	18.379	0.001	0.001	0.000	0.000	0.000	0.000
107	A	125	ASN	0	0.023	-0.008	20.991	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	126	GLN	0	0.007	0.016	23.307	0.010	0.010	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.081	0.019	26.994	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.013	0.003	29.933	0.006	0.006	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.003	0.002	33.476	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.800	-0.873	37.090	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	131	ALA	0	0.000	0.008	39.718	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	132	ILE	0	-0.036	-0.031	41.061	0.002	0.002	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.014	0.011	45.186	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	ALA	0	-0.044	-0.037	48.927	0.001	0.001	0.000	0.000	0.000	0.000
117	A	135	GLU	-1	-0.803	-0.893	50.013	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	136	ASN	0	0.035	0.029	50.904	0.003	0.003	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.076	0.054	51.071	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.019	-0.028	50.956	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.016	-0.017	46.855	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.711	-0.810	46.569	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.044	0.016	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.804	-0.865	45.284	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	143	VAL	0	-0.007	-0.014	41.782	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	144	LEU	0	-0.029	-0.008	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.057	0.018	42.863	0.001	0.001	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.028	0.012	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	VAL	0	-0.039	-0.009	36.862	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	148	MET	0	0.008	0.008	37.990	0.000	0.000	0.000	0.000	0.000	0.000
131	A	149	HIS	0	0.026	0.024	39.481	0.000	0.000	0.000	0.000	0.000	0.000
132	A	150	ILE	0	-0.001	-0.019	33.949	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	151	TYR	0	0.055	0.028	31.093	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.020	0.004	35.553	0.001	0.001	0.000	0.000	0.000	0.000
135	A	153	SER	0	-0.101	-0.047	35.973	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	PHE	0	-0.004	-0.012	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.028	0.026	33.885	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	LEU	0	-0.042	-0.003	31.585	0.005	0.005	0.000	0.000	0.000	0.000
139	A	157	LYS	1	0.856	0.888	35.475	0.013	0.013	0.000	0.000	0.000	0.000
140	A	158	HIS	0	-0.041	0.015	37.183	0.000	0.000	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.001	-0.007	35.667	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	LYS	1	0.818	0.890	38.920	0.008	0.008	0.000	0.000	0.000	0.000
143	A	161	LEU	0	0.010	0.017	40.370	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.012	-0.002	41.482	0.003	0.003	0.000	0.000	0.000	0.000
145	A	163	ILE	0	0.016	-0.004	42.865	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	164	ASN	0	0.001	-0.016	45.556	0.003	0.003	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.007	0.001	47.423	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	166	VAL	0	-0.046	-0.022	46.519	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	GLY	0	-0.008	-0.001	49.581	0.000	0.000	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.719	-0.852	51.132	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	169	MET	0	0.031	-0.006	50.501	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.046	-0.013	53.440	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	SER	0	0.032	-0.002	54.523	0.001	0.001	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.902	0.952	46.335	0.032	0.032	0.000	0.000	0.000	0.000
155	A	173	LYS	1	0.813	0.897	53.293	0.021	0.021	0.000	0.000	0.000	0.000
156	A	174	GLU	-1	-0.961	-0.990	55.596	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	175	TYR	0	-0.034	-0.017	50.208	0.001	0.001	0.000	0.000	0.000	0.000
158	A	176	ASN	0	0.022	-0.011	50.540	0.002	0.002	0.000	0.000	0.000	0.000
159	A	177	GLU	-1	-0.813	-0.894	54.042	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	178	ALA	0	-0.011	0.004	56.830	0.001	0.001	0.000	0.000	0.000	0.000
161	A	179	LEU	0	-0.003	-0.008	50.678	0.002	0.002	0.000	0.000	0.000	0.000
162	A	180	VAL	0	0.025	0.011	54.691	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.900	0.943	56.212	0.013	0.013	0.000	0.000	0.000	0.000
164	A	182	HIS	0	-0.024	-0.014	53.888	0.002	0.002	0.000	0.000	0.000	0.000
165	A	183	PHE	0	0.015	-0.004	50.228	0.001	0.001	0.000	0.000	0.000	0.000
166	A	184	GLU	-1	-0.885	-0.938	54.989	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	185	PRO	0	-0.072	-0.040	56.922	0.001	0.001	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.006	0.008	54.716	0.001	0.001	0.000	0.000	0.000	0.000
169	A	187	ILE	0	0.001	0.010	51.988	0.000	0.000	0.000	0.000	0.000	0.000
170	A	188	HIS	0	-0.092	-0.068	52.591	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	GLU	-1	-0.965	-0.968	52.768	0.000	0.000	0.000	0.000	0.000	0.000
172	A	190	PHE	0	-0.019	-0.005	47.703	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	CYS	0	-0.016	0.009	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	SER	0	0.095	0.026	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	ASP	-1	-0.861	-0.904	41.488	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	194	CYS	0	0.023	-0.014	44.564	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.022	0.001	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	196	SER	0	-0.062	-0.047	46.659	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.824	0.877	41.449	0.021	0.021	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.038	0.018	47.933	0.000	0.000	0.000	0.000	0.000	0.000
181	A	199	HIS	0	0.012	-0.023	51.424	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.062	-0.015	47.334	0.000	0.000	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.857	-0.929	45.389	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.039	0.035	47.698	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	MET	0	-0.008	0.021	46.173	0.001	0.001	0.000	0.000	0.000	0.000
186	A	204	ARG	1	0.942	0.975	38.131	0.035	0.035	0.000	0.000	0.000	0.000
187	A	205	ILE	0	-0.059	-0.029	43.974	0.001	0.001	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.106	-0.026	44.045	0.004	0.004	0.000	0.000	0.000	0.000
189	A	219	THR	0	-0.043	-0.036	50.963	0.000	0.000	0.000	0.000	0.000	0.000
190	A	220	ALA	0	0.024	0.028	51.915	0.000	0.000	0.000	0.000	0.000	0.000
191	A	221	PRO	0	-0.007	-0.009	53.255	0.000	0.000	0.000	0.000	0.000	0.000
192	A	222	ARG	1	0.957	0.996	49.274	0.006	0.006	0.000	0.000	0.000	0.000
193	A	223	ILE	0	0.043	0.008	48.685	0.000	0.000	0.000	0.000	0.000	0.000
194	A	224	THR	0	0.024	0.003	50.290	0.000	0.000	0.000	0.000	0.000	0.000
195	A	225	ASP	-1	-0.965	-0.966	52.986	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	226	PHE	0	-0.051	-0.049	55.317	0.001	0.001	0.000	0.000	0.000	0.000
197	A	227	LEU	0	-0.013	0.019	52.784	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	228	ASN	0	0.018	0.006	56.553	0.001	0.001	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.876	-0.938	59.635	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	230	GLU	-1	-0.917	-0.956	59.109	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	231	SER	0	0.012	-0.004	54.899	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	232	LYS	1	0.783	0.871	55.350	0.015	0.015	0.000	0.000	0.000	0.000
203	A	233	ALA	0	0.038	0.026	57.533	0.001	0.001	0.000	0.000	0.000	0.000
204	A	234	TYR	0	-0.036	-0.033	50.076	0.000	0.000	0.000	0.000	0.000	0.000
205	A	235	TYR	0	-0.040	-0.063	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	236	GLU	-1	-0.835	-0.921	53.565	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	237	GLN	0	-0.017	0.007	55.495	0.001	0.001	0.000	0.000	0.000	0.000
208	A	238	VAL	0	-0.050	-0.029	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.812	0.902	51.230	0.016	0.016	0.000	0.000	0.000	0.000
210	A	240	ALA	0	0.005	0.030	52.602	0.001	0.001	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.005	-0.013	52.073	0.000	0.000	0.000	0.000	0.000	0.000
212	A	242	LEU	0	-0.041	-0.013	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	243	ASP	-1	-0.838	-0.904	50.738	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	244	ASP	-1	-0.985	-0.988	53.616	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	245	LEU	0	-0.115	-0.074	48.743	0.000	0.000	0.000	0.000	0.000	0.000
216	A	246	GLY	0	-0.020	0.003	50.191	0.000	0.000	0.000	0.000	0.000	0.000
217	A	247	ILE	0	-0.068	-0.031	45.454	0.000	0.000	0.000	0.000	0.000	0.000
218	A	248	PRO	0	0.000	-0.008	45.934	0.001	0.001	0.000	0.000	0.000	0.000
219	A	249	TYR	0	-0.072	-0.058	46.006	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	250	THR	0	-0.036	-0.017	45.338	0.003	0.003	0.000	0.000	0.000	0.000
221	A	251	GLU	-1	-0.773	-0.863	46.462	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	252	ASP	-1	-0.813	-0.899	44.079	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	253	PRO	0	-0.004	-0.002	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	254	ASN	0	-0.047	-0.044	45.411	0.000	0.000	0.000	0.000	0.000	0.000
225	A	255	LEU	0	-0.011	0.027	40.359	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	256	VAL	0	-0.019	-0.006	43.520	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	257	ARG	1	0.899	0.949	37.676	0.041	0.041	0.000	0.000	0.000	0.000
228	A	258	GLY	0	0.008	-0.005	42.062	0.001	0.001	0.000	0.000	0.000	0.000
229	A	259	LEU	0	-0.030	-0.019	38.655	0.001	0.001	0.000	0.000	0.000	0.000
230	A	260	ASP	-1	-0.862	-0.936	42.848	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	261	TYR	0	0.032	0.038	39.293	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	TYR	0	-0.039	-0.018	38.085	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	263	THR	0	-0.009	-0.002	44.819	0.002	0.002	0.000	0.000	0.000	0.000
234	A	264	HIS	0	-0.037	-0.030	46.764	0.000	0.000	0.000	0.000	0.000	0.000
235	A	265	THR	0	0.014	-0.015	45.323	0.002	0.002	0.000	0.000	0.000	0.000
236	A	266	ALA	0	-0.024	0.013	43.132	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	267	PHE	0	0.022	-0.010	38.914	0.002	0.002	0.000	0.000	0.000	0.000
238	A	268	GLU	-1	-0.862	-0.939	36.938	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	269	LEU	0	-0.047	-0.001	36.518	0.003	0.003	0.000	0.000	0.000	0.000
240	A	270	MET	0	-0.062	-0.040	35.932	0.000	0.000	0.000	0.000	0.000	0.000
241	A	271	MET	0	0.003	0.023	32.596	0.000	0.000	0.000	0.000	0.000	0.000
242	A	272	ASP	-1	-0.807	-0.881	35.252	0.000	0.000	0.000	0.000	0.000	0.000
243	A	273	ASN	0	-0.015	-0.043	32.374	0.004	0.004	0.000	0.000	0.000	0.000
244	A	274	PRO	0	0.031	-0.002	33.147	0.001	0.001	0.000	0.000	0.000	0.000
245	A	275	ASN	0	-0.098	-0.029	29.137	0.009	0.009	0.000	0.000	0.000	0.000
246	A	276	TYR	0	0.042	0.021	27.769	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	277	ASP	-1	-0.961	-0.968	28.426	0.039	0.039	0.000	0.000	0.000	0.000
248	A	278	GLY	0	0.017	0.005	30.419	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	279	ALA	0	-0.100	-0.059	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	280	ILE	0	0.007	0.017	34.587	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	281	THR	0	-0.021	-0.016	29.618	0.000	0.000	0.000	0.000	0.000	0.000
252	A	282	THR	0	-0.023	-0.001	32.581	0.001	0.001	0.000	0.000	0.000	0.000
253	A	283	LEU	0	-0.042	-0.022	30.889	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	284	CYS	0	-0.110	-0.051	31.498	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	285	GLY	0	0.073	0.029	34.090	0.006	0.006	0.000	0.000	0.000	0.000
256	A	286	GLY	0	-0.056	-0.036	36.162	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	287	GLY	0	0.033	0.021	38.678	0.005	0.005	0.000	0.000	0.000	0.000
258	A	288	ARG	1	0.787	0.870	42.110	0.037	0.037	0.000	0.000	0.000	0.000
259	A	289	TYR	0	-0.094	-0.082	40.661	0.001	0.001	0.000	0.000	0.000	0.000
260	A	290	ASN	0	-0.026	-0.018	45.030	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	291	GLY	0	0.132	0.056	46.771	0.002	0.002	0.000	0.000	0.000	0.000
262	A	292	LEU	0	-0.051	-0.019	39.086	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	293	LEU	0	0.023	-0.012	42.622	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	294	GLU	-1	-0.834	-0.878	44.158	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	295	LEU	0	-0.018	0.009	42.303	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	296	LEU	0	-0.083	-0.041	38.135	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	297	ASP	-1	-0.879	-0.921	41.918	-0.071	-0.071	0.000	0.000	0.000	0.000
268	A	298	GLY	0	-0.020	-0.020	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	299	PRO	0	-0.049	-0.045	46.406	0.002	0.002	0.000	0.000	0.000	0.000
270	A	300	SER	0	0.005	-0.023	48.190	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	301	GLU	-1	-0.976	-0.983	47.086	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	302	THR	0	-0.017	0.012	47.680	0.000	0.000	0.000	0.000	0.000	0.000
273	A	303	GLY	0	0.014	-0.012	44.553	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	304	ILE	0	-0.023	0.009	42.843	0.002	0.002	0.000	0.000	0.000	0.000
275	A	305	GLY	0	0.059	0.048	39.177	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	306	PHE	0	-0.022	-0.026	35.207	0.004	0.004	0.000	0.000	0.000	0.000
277	A	307	ALA	0	-0.018	-0.007	31.457	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	308	LEU	0	0.029	0.030	29.220	0.007	0.007	0.000	0.000	0.000	0.000
279	A	309	SER	0	-0.041	-0.020	24.564	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	310	ILE	0	0.072	0.026	23.905	0.010	0.010	0.000	0.000	0.000	0.000
281	A	311	GLU	-1	-0.794	-0.882	20.389	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	312	ARG	1	0.928	0.953	23.096	0.055	0.055	0.000	0.000	0.000	0.000
283	A	313	LEU	0	-0.015	0.010	26.001	0.009	0.009	0.000	0.000	0.000	0.000
284	A	314	LEU	0	0.018	-0.004	22.365	0.006	0.006	0.000	0.000	0.000	0.000
285	A	315	LEU	0	0.002	0.005	22.897	0.008	0.008	0.000	0.000	0.000	0.000
286	A	316	ALA	0	-0.016	0.001	25.190	0.011	0.011	0.000	0.000	0.000	0.000
287	A	317	LEU	0	-0.008	-0.014	27.556	0.006	0.006	0.000	0.000	0.000	0.000
288	A	318	GLU	-1	-0.935	-0.959	22.537	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	319	GLU	-1	-0.858	-0.929	26.829	0.029	0.029	0.000	0.000	0.000	0.000
290	A	320	GLU	-1	-0.877	-0.947	29.106	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	321	GLY	0	-0.077	-0.029	29.840	0.002	0.002	0.000	0.000	0.000	0.000
292	A	322	ILE	0	-0.113	-0.064	29.866	0.000	0.000	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.919	-0.951	26.781	-0.036	-0.036	0.000	0.000	0.000	0.000
294	A	324	LEU	0	-0.042	-0.026	26.551	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	325	ASP	-1	-0.873	-0.918	29.433	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	326	ILE	0	-0.092	-0.068	25.119	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	327	GLU	-1	-0.842	-0.917	27.755	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	328	GLU	-1	-0.925	-0.964	22.180	-0.097	-0.097	0.000	0.000	0.000	0.000
299	A	329	ASN	0	0.014	0.023	25.857	0.011	0.011	0.000	0.000	0.000	0.000
300	A	330	LEU	0	-0.062	-0.018	26.643	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	331	ASP	-1	-0.758	-0.872	28.872	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	332	LEU	0	-0.006	-0.003	31.972	0.006	0.006	0.000	0.000	0.000	0.000
303	A	333	PHE	0	0.022	0.003	26.432	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	334	ILE	0	-0.030	-0.035	31.238	0.005	0.005	0.000	0.000	0.000	0.000
305	A	335	VAL	0	-0.036	-0.025	31.611	0.000	0.000	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.048	-0.024	33.133	0.001	0.001	0.000	0.000	0.000	0.000
307	A	337	MET	0	-0.050	-0.029	34.565	0.004	0.004	0.000	0.000	0.000	0.000
308	A	338	GLY	0	0.051	0.020	36.004	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	339	ASP	-1	-0.832	-0.909	36.120	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	340	GLN	0	-0.077	-0.040	37.154	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	341	ALA	0	0.094	0.051	38.294	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	342	ASP	-1	-0.802	-0.872	32.333	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	343	ARG	1	0.856	0.891	34.623	0.034	0.034	0.000	0.000	0.000	0.000
314	A	344	TYR	0	-0.036	-0.010	36.436	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	345	ALA	0	0.068	0.031	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	346	VAL	0	-0.046	-0.010	32.048	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	347	LYS	1	0.907	0.948	34.129	0.044	0.044	0.000	0.000	0.000	0.000
318	A	348	LEU	0	0.046	0.029	36.672	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	349	LEU	0	0.004	0.018	29.245	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	350	ASN	0	-0.017	-0.007	33.664	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	351	HIS	0	0.011	-0.001	34.540	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	352	LEU	0	0.047	0.037	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	353	ARG	1	0.876	0.921	27.088	0.093	0.093	0.000	0.000	0.000	0.000
324	A	354	HIS	0	-0.118	-0.048	33.680	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	355	ASN	0	-0.087	-0.072	36.429	0.004	0.004	0.000	0.000	0.000	0.000
326	A	356	GLY	0	0.008	0.019	34.888	0.003	0.003	0.000	0.000	0.000	0.000
327	A	357	ILE	0	-0.008	0.019	34.482	0.002	0.002	0.000	0.000	0.000	0.000
328	A	358	LYS	1	0.814	0.914	29.249	0.057	0.057	0.000	0.000	0.000	0.000
329	A	359	ALA	0	0.053	0.018	30.676	0.007	0.007	0.000	0.000	0.000	0.000
330	A	360	ASP	-1	-0.787	-0.899	25.099	-0.099	-0.099	0.000	0.000	0.000	0.000
331	A	361	LYS	1	0.835	0.932	28.106	0.058	0.058	0.000	0.000	0.000	0.000
332	A	362	ASP	-1	-0.767	-0.872	26.253	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	363	TYR	0	-0.018	-0.014	23.781	0.000	0.000	0.000	0.000	0.000	0.000
334	A	364	LEU	0	-0.042	-0.048	20.344	0.009	0.009	0.000	0.000	0.000	0.000
335	A	365	GLN	0	-0.011	0.017	24.462	0.012	0.012	0.000	0.000	0.000	0.000
336	A	366	ARG	1	0.866	0.930	21.708	0.020	0.020	0.000	0.000	0.000	0.000
337	A	367	LYS	1	0.967	0.974	28.476	-0.044	-0.044	0.000	0.000	0.000	0.000
338	A	368	ILE	0	0.155	0.076	30.353	0.002	0.002	0.000	0.000	0.000	0.000
339	A	369	LYS	1	0.929	0.973	30.059	-0.059	-0.059	0.000	0.000	0.000	0.000
340	A	370	GLY	0	-0.010	-0.015	27.221	0.002	0.002	0.000	0.000	0.000	0.000
341	A	371	GLN	0	-0.005	0.001	26.723	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	372	MET	0	0.044	0.014	28.507	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	373	LYS	1	0.928	0.961	25.671	-0.072	-0.072	0.000	0.000	0.000	0.000
344	A	374	GLN	0	0.028	0.046	21.695	0.014	0.014	0.000	0.000	0.000	0.000
345	A	375	ALA	0	0.015	0.010	25.361	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	376	ASP	-1	-0.927	-0.970	27.055	0.018	0.018	0.000	0.000	0.000	0.000
347	A	377	ARG	1	0.848	0.921	19.683	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	378	LEU	0	-0.074	-0.053	22.059	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	379	GLY	0	0.078	0.047	24.521	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	380	ALA	0	-0.093	-0.048	27.361	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	381	LYS	1	0.854	0.931	30.063	0.049	0.049	0.000	0.000	0.000	0.000
352	A	382	PHE	0	0.033	0.022	33.226	0.006	0.006	0.000	0.000	0.000	0.000
353	A	383	THR	0	-0.037	-0.044	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	384	ILE	0	0.034	0.028	34.997	0.001	0.001	0.000	0.000	0.000	0.000
355	A	385	VAL	0	-0.016	-0.023	35.581	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	386	ILE	0	-0.002	0.004	37.219	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	GLY	0	0.066	0.010	38.360	0.000	0.000	0.000	0.000	0.000	0.000
358	A	388	ASP	-1	-0.844	-0.926	40.938	-0.018	-0.018	0.000	0.000	0.000	0.000
359	A	389	GLN	0	-0.051	-0.015	43.943	0.000	0.000	0.000	0.000	0.000	0.000
360	A	390	GLU	-1	-0.828	-0.917	42.664	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	391	LEU	0	-0.057	-0.035	42.032	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	392	GLU	-1	-0.955	-0.966	45.051	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	393	ASN	0	-0.110	-0.069	48.777	0.000	0.000	0.000	0.000	0.000	0.000
364	A	394	ASN	0	-0.001	0.002	47.233	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	395	LYS	1	0.915	0.963	46.838	0.011	0.011	0.000	0.000	0.000	0.000
366	A	396	ILE	0	-0.057	-0.017	41.447	0.001	0.001	0.000	0.000	0.000	0.000
367	A	397	ASP	-1	-0.832	-0.897	42.915	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	398	VAL	0	-0.015	-0.034	39.120	0.000	0.000	0.000	0.000	0.000	0.000
369	A	399	LYS	1	0.830	0.919	37.263	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	400	ASN	0	0.056	0.023	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	401	MET	0	-0.037	-0.033	31.513	0.006	0.006	0.000	0.000	0.000	0.000
372	A	402	THR	0	-0.014	0.012	34.432	0.003	0.003	0.000	0.000	0.000	0.000
373	A	403	THR	0	-0.026	-0.031	36.348	0.004	0.004	0.000	0.000	0.000	0.000
374	A	404	GLY	0	-0.046	-0.024	38.784	0.003	0.003	0.000	0.000	0.000	0.000
375	A	405	GLU	-1	-0.888	-0.917	39.609	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	406	SER	0	-0.028	-0.027	41.709	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	407	GLU	-1	-0.816	-0.869	43.252	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	408	THR	0	-0.060	-0.048	44.437	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	409	ILE	0	-0.043	-0.006	43.218	0.000	0.000	0.000	0.000	0.000	0.000
380	A	410	GLU	-1	-0.914	-0.965	46.685	-0.022	-0.022	0.000	0.000	0.000	0.000
381	A	411	LEU	0	-0.034	-0.039	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	412	ASP	-1	-0.873	-0.925	43.956	-0.032	-0.032	0.000	0.000	0.000	0.000
383	A	413	ALA	0	-0.018	-0.002	45.200	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	414	LEU	0	-0.040	-0.004	38.378	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	415	VAL	0	0.037	-0.006	39.825	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	416	GLU	-1	-0.820	-0.905	41.477	-0.040	-0.040	0.000	0.000	0.000	0.000
387	A	417	TYR	0	-0.083	-0.083	41.848	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	418	PHE	0	-0.022	-0.010	36.538	0.001	0.001	0.000	0.000	0.000	0.000
389	A	419	LYS	1	0.791	0.909	40.218	0.044	0.044	0.000	0.000	0.000	0.000
390	A	420	LYS	1	0.926	0.973	41.430	0.034	0.034	0.000	0.000	0.000	0.000

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