FMO DATABASE

FMODB ID: YYJ12

Calculation Name: 1LRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LRZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A0A5

Base Structure: X-ray

Registration Date: 2023-06-19

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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6989659.856077
FMO2-HF: Nuclear repulsion	6827221.373485
FMO2-HF: Total energy	-162438.482591
FMO2-MP2: Total energy	-162919.366074

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.
-10.806	-3.916	17.291	-8.83	-15.352	-0.032

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 : 0.034 / q_NPA : 0.028

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	PHE	0	0.049	0.024	3.798	-0.947	1.861	-0.031	-1.426	-1.351	0.008
4	A	4	THR	0	-0.070	-0.050	6.006	-0.217	-0.217	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.004	0.001	9.217	0.236	0.236	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	-0.010	9.105	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.022	-0.034	12.863	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.078	0.016	15.798	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.965	0.985	17.942	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.796	-0.863	12.423	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.019	-0.002	13.974	0.072	0.072	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.052	0.013	15.084	0.049	0.049	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	0.005	15.872	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.005	0.000	10.095	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.009	-0.007	14.117	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.787	-0.841	15.971	0.278	0.278	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.110	-0.056	15.179	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.025	-0.003	11.854	0.090	0.090	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.012	0.009	15.722	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.004	-0.026	17.170	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.007	0.007	16.998	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.035	0.007	18.505	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.070	0.032	21.114	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.005	21.688	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.043	-0.022	16.504	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.051	0.017	18.814	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.020	-0.003	20.080	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.074	0.047	21.996	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.032	0.012	22.577	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.005	-0.009	20.594	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.850	-0.929	22.907	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.032	0.001	26.086	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.871	0.925	24.735	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.024	-0.003	23.565	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.026	0.000	27.107	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.878	-0.937	29.992	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.004	0.000	30.323	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.026	-0.012	25.860	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.757	-0.833	22.416	-0.177	-0.177	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.031	-0.043	20.732	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.027	16.535	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.017	0.031	15.358	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.013	0.002	11.006	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.051	0.009	8.764	0.186	0.186	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.049	-0.008	2.164	-0.988	-1.609	3.557	-0.734	-2.202	-0.001
46	A	46	LYS	1	0.856	0.931	3.985	0.221	0.612	-0.001	-0.123	-0.268	0.000
47	A	47	ASN	0	0.022	-0.009	2.173	-3.867	-3.461	7.495	-4.813	-3.087	-0.026
48	A	48	ASN	0	0.019	-0.013	3.351	-2.403	-1.830	0.088	0.020	-0.682	-0.001
49	A	49	ASN	0	-0.071	-0.030	4.471	-1.073	-1.051	-0.001	-0.009	-0.012	0.000
50	A	50	ASN	0	-0.081	-0.043	6.134	-0.534	-0.534	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.778	-0.855	7.127	1.498	1.498	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.042	-0.029	6.337	0.265	0.265	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.001	-0.002	2.438	-0.542	0.181	0.461	-0.186	-0.998	-0.002
54	A	54	ALA	0	0.016	-0.004	6.543	0.238	0.238	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.012	-0.001	7.994	-0.257	-0.257	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.058	-0.005	10.898	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.035	0.015	13.857	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.024	14.447	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.014	0.023	18.474	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.031	-0.019	21.712	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.040	0.020	23.526	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.003	0.009	27.100	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.022	0.013	27.603	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.005	-0.001	29.996	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.921	0.961	32.109	0.072	0.072	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.001	0.002	29.523	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.048	-0.018	25.783	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.839	0.905	22.810	0.202	0.202	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.013	-0.008	24.147	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.030	-0.010	18.514	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.004	-0.015	21.279	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.003	-0.028	16.792	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.004	-0.009	18.464	0.037	0.037	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.910	0.984	20.491	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.014	0.033	16.379	0.045	0.045	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.044	-0.041	11.616	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.035	0.019	12.917	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.022	-0.033	6.809	0.107	0.107	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.808	-0.907	9.255	1.321	1.321	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.041	-0.059	9.970	0.160	0.160	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.863	-0.912	12.413	0.516	0.516	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.017	0.005	6.222	-0.292	-0.292	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.074	0.016	8.312	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.933	-0.963	4.718	0.021	0.069	-0.001	-0.003	-0.044	0.000
85	A	85	LEU	0	-0.016	-0.010	3.031	-0.676	-0.570	1.870	-0.339	-1.637	0.000
86	A	86	VAL	0	0.017	0.007	4.876	-0.300	-0.239	-0.001	0.005	-0.065	0.000
87	A	87	HIS	0	0.003	-0.003	6.527	-0.152	-0.152	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.008	-0.015	2.605	-4.719	-2.421	3.856	-1.217	-4.937	-0.010
89	A	89	PHE	0	0.051	0.014	4.998	-0.544	-0.469	-0.001	-0.005	-0.069	0.000
90	A	90	PHE	0	0.079	0.030	7.186	-0.330	-0.330	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.035	0.001	7.717	0.060	0.060	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.835	-0.905	5.731	-1.910	-1.910	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.029	0.035	8.782	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.000	-0.004	11.486	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.779	0.863	8.363	1.622	1.622	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.054	-0.029	11.702	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.060	0.017	13.604	0.038	0.038	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.922	0.967	16.321	0.441	0.441	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.890	0.955	12.701	0.921	0.921	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.038	-0.008	16.868	0.049	0.049	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.946	0.971	20.575	0.245	0.245	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.004	0.029	19.525	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.015	0.000	22.154	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.023	-0.004	22.335	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.014	0.000	15.628	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.023	-0.003	20.254	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.010	-0.013	16.016	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.735	-0.846	19.468	0.109	0.109	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.015	0.015	16.457	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.088	-0.066	18.503	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.007	-0.010	16.148	0.042	0.042	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.005	0.006	19.419	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.004	-0.001	21.316	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.016	-0.023	23.760	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.030	0.036	24.585	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.007	0.004	29.478	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.037	0.020	33.161	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.032	-0.048	35.597	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.844	-0.889	38.429	0.082	0.082	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.034	-0.024	36.989	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.894	-0.924	37.154	0.089	0.089	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.024	-0.025	31.129	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.029	-0.029	32.629	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.010	0.004	29.731	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.051	-0.035	24.167	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.002	-0.020	22.421	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.023	0.030	21.293	0.031	0.031	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.028	-0.029	17.720	0.066	0.066	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.825	-0.903	18.605	0.173	0.173	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.024	0.007	12.321	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.009	-0.011	13.484	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.001	-0.006	16.384	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.844	-0.915	17.999	0.023	0.023	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.843	0.947	9.472	-0.190	-0.190	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.036	-0.010	12.535	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.028	0.024	16.047	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.053	-0.044	15.344	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.060	-0.011	10.805	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.027	-0.018	15.134	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.052	-0.044	13.652	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.824	-0.911	18.744	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.021	-0.010	22.323	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.010	-0.015	23.481	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.051	0.034	26.348	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.037	-0.025	25.442	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.063	-0.023	27.727	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.920	0.949	31.508	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.055	-0.029	34.199	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.034	-0.020	34.421	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.815	-0.887	32.410	0.022	0.022	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.038	-0.024	34.123	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.049	-0.023	29.063	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.067	-0.032	27.285	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.005	0.006	25.744	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.022	-0.002	28.478	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.775	0.869	26.650	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.021	-0.017	28.026	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.021	0.025	26.322	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.043	0.038	30.589	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.042	-0.040	28.235	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.021	0.012	31.533	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.805	-0.896	29.799	0.237	0.237	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.050	-0.034	30.804	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.832	0.917	27.267	-0.278	-0.278	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.942	-0.973	30.688	0.240	0.240	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.773	0.905	32.737	-0.207	-0.207	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.012	-0.022	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.077	0.013	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.931	-0.975	40.803	0.104	0.104	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.839	-0.888	39.323	0.138	0.138	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.001	0.002	36.249	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.002	-0.019	40.321	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.894	0.937	43.834	-0.118	-0.118	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.013	0.005	39.336	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.028	0.038	41.929	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.761	-0.858	43.811	0.081	0.081	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.004	-0.028	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.017	-0.006	48.981	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.915	0.950	43.995	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.867	0.971	46.441	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.925	0.963	48.037	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.046	-0.035	49.063	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.057	0.026	44.904	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.903	0.940	47.832	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.836	0.930	50.568	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.012	47.580	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.881	0.972	46.035	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.843	0.919	50.353	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.042	-0.039	53.229	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.063	0.034	54.812	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.057	-0.003	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.787	0.881	49.403	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.003	-0.010	43.124	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.735	0.833	44.803	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.010	-0.025	38.613	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.029	0.000	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.029	0.027	40.705	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.935	-0.995	39.934	0.033	0.033	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.827	-0.920	41.628	0.044	0.044	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.836	-0.894	44.589	0.049	0.049	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.009	0.003	39.930	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.006	-0.023	43.431	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.045	0.037	46.382	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.003	0.008	39.294	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.850	0.908	41.222	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.066	-0.031	44.700	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.053	-0.020	45.101	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.098	-0.022	40.322	0.001	0.001	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.845	-0.941	38.053	0.019	0.019	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.843	-0.918	39.037	0.033	0.033	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.953	0.961	37.892	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	224	PHE	0	0.000	0.014	31.711	0.002	0.002	0.000	0.000	0.000	0.000
213	A	225	TYR	0	0.042	0.003	34.542	0.003	0.003	0.000	0.000	0.000	0.000
214	A	226	TYR	0	0.009	0.022	36.126	0.003	0.003	0.000	0.000	0.000	0.000
215	A	227	ASN	0	-0.043	-0.038	32.832	0.002	0.002	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.837	0.945	30.184	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	229	LEU	0	0.046	0.025	32.153	0.007	0.007	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.912	0.967	34.037	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	231	TYR	0	-0.017	-0.028	28.921	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.057	-0.042	26.804	0.006	0.006	0.000	0.000	0.000	0.000
221	A	233	LYS	1	0.822	0.917	28.115	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	234	ASP	-1	-0.873	-0.925	29.523	0.134	0.134	0.000	0.000	0.000	0.000
223	A	235	ARG	1	0.754	0.842	22.445	-0.207	-0.207	0.000	0.000	0.000	0.000
224	A	236	VAL	0	-0.056	-0.027	29.496	0.004	0.004	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.011	0.028	32.440	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.001	-0.011	35.866	0.001	0.001	0.000	0.000	0.000	0.000
227	A	239	PRO	0	-0.018	0.015	38.326	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	240	LEU	0	0.017	0.001	41.285	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.005	-0.008	44.872	0.001	0.001	0.000	0.000	0.000	0.000
230	A	242	TYR	0	-0.020	-0.032	47.329	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	243	ILE	0	0.031	0.020	50.824	0.002	0.002	0.000	0.000	0.000	0.000
232	A	244	ASN	0	0.061	0.056	54.326	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	245	PHE	0	0.033	-0.017	56.091	0.001	0.001	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.848	-0.914	59.690	0.037	0.037	0.000	0.000	0.000	0.000
235	A	247	GLU	-1	-0.928	-0.959	55.057	0.053	0.053	0.000	0.000	0.000	0.000
236	A	248	TYR	0	0.011	0.009	57.966	0.001	0.001	0.000	0.000	0.000	0.000
237	A	249	ILE	0	0.021	-0.010	59.464	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	LYS	1	0.815	0.907	61.219	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.840	-0.917	57.102	0.054	0.054	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.009	-0.002	61.719	0.000	0.000	0.000	0.000	0.000	0.000
241	A	253	ASN	0	-0.034	-0.031	63.994	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.783	-0.862	62.718	0.046	0.046	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.942	-0.971	61.418	0.051	0.051	0.000	0.000	0.000	0.000
244	A	256	ARG	1	0.789	0.873	65.562	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	257	ASP	-1	-0.888	-0.936	68.947	0.037	0.037	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.063	-0.037	65.426	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.002	-0.001	67.466	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	ASN	0	0.072	0.037	70.696	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.930	0.981	72.169	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.835	-0.919	71.613	0.042	0.042	0.000	0.000	0.000	0.000
251	A	263	LEU	0	0.042	0.020	73.763	0.000	0.000	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.007	-0.024	76.067	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	265	LYS	1	0.795	0.904	72.195	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	266	ALA	0	-0.002	-0.008	76.698	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	267	LEU	0	0.013	0.004	78.700	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	LYS	1	0.990	1.002	81.236	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.907	-0.953	80.553	0.034	0.034	0.000	0.000	0.000	0.000
258	A	270	ILE	0	-0.043	-0.021	80.993	0.000	0.000	0.000	0.000	0.000	0.000
259	A	271	GLU	-1	-0.891	-0.936	84.402	0.028	0.028	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.821	0.907	82.567	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	273	ARG	1	0.893	0.933	81.777	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	274	PRO	0	0.057	0.055	85.965	0.001	0.001	0.000	0.000	0.000	0.000
263	A	275	GLU	-1	-0.899	-0.937	87.543	0.029	0.029	0.000	0.000	0.000	0.000
264	A	276	ASN	0	-0.033	-0.030	81.173	0.001	0.001	0.000	0.000	0.000	0.000
265	A	277	LYS	1	0.992	0.990	80.253	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	278	LYS	1	0.958	0.975	74.001	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	279	ALA	0	0.031	0.013	77.643	0.001	0.001	0.000	0.000	0.000	0.000
268	A	280	HIS	0	0.018	0.013	79.140	0.001	0.001	0.000	0.000	0.000	0.000
269	A	281	ASN	0	0.013	0.004	75.899	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	282	LYS	1	0.855	0.936	71.261	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.858	0.901	74.738	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	284	ASP	-1	-0.833	-0.894	76.132	0.033	0.033	0.000	0.000	0.000	0.000
273	A	285	ASN	0	-0.051	-0.031	69.207	0.000	0.000	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.018	-0.016	70.676	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	GLN	0	-0.025	-0.017	72.295	0.000	0.000	0.000	0.000	0.000	0.000
276	A	288	GLN	0	0.033	0.026	70.145	0.001	0.001	0.000	0.000	0.000	0.000
277	A	289	GLN	0	-0.038	-0.024	66.533	0.000	0.000	0.000	0.000	0.000	0.000
278	A	290	LEU	0	0.008	0.007	68.782	0.001	0.001	0.000	0.000	0.000	0.000
279	A	291	ASP	-1	-0.780	-0.865	70.880	0.034	0.034	0.000	0.000	0.000	0.000
280	A	292	ALA	0	-0.014	-0.008	66.424	0.000	0.000	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.070	-0.039	65.728	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	GLU	-1	-0.840	-0.928	67.263	0.033	0.033	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.030	0.015	67.971	0.000	0.000	0.000	0.000	0.000	0.000
284	A	296	LYS	1	0.908	0.969	60.959	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.014	-0.006	64.517	0.000	0.000	0.000	0.000	0.000	0.000
286	A	298	GLU	-1	-0.964	-0.976	66.492	0.031	0.031	0.000	0.000	0.000	0.000
287	A	299	GLU	-1	-0.937	-0.979	61.823	0.041	0.041	0.000	0.000	0.000	0.000
288	A	300	GLY	0	0.004	-0.006	62.367	0.000	0.000	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.957	0.973	63.353	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	302	ARG	1	0.917	0.959	62.934	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.053	-0.025	59.577	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	304	GLN	0	-0.048	-0.030	61.464	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.986	-0.989	62.517	0.027	0.027	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.906	-0.931	62.352	0.030	0.030	0.000	0.000	0.000	0.000
295	A	307	HIS	0	-0.100	-0.067	58.166	0.000	0.000	0.000	0.000	0.000	0.000
296	A	308	GLY	0	0.029	0.035	58.854	0.000	0.000	0.000	0.000	0.000	0.000
297	A	309	ASN	0	0.038	-0.004	58.335	0.001	0.001	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.845	-0.885	51.460	0.052	0.052	0.000	0.000	0.000	0.000
299	A	311	LEU	0	0.032	0.025	54.825	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	312	PRO	0	0.019	0.023	49.754	0.003	0.003	0.000	0.000	0.000	0.000
301	A	313	ILE	0	-0.020	-0.026	49.733	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	314	SER	0	-0.051	-0.055	45.608	0.002	0.002	0.000	0.000	0.000	0.000
303	A	315	ALA	0	0.025	0.035	43.237	0.000	0.000	0.000	0.000	0.000	0.000
304	A	316	GLY	0	-0.016	-0.010	39.581	0.000	0.000	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.015	0.000	33.726	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.012	-0.014	33.630	0.002	0.002	0.000	0.000	0.000	0.000
307	A	319	PHE	0	0.000	0.005	28.391	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	320	ILE	0	-0.029	-0.022	29.112	0.008	0.008	0.000	0.000	0.000	0.000
309	A	321	ASN	0	0.021	0.000	23.565	0.000	0.000	0.000	0.000	0.000	0.000
310	A	322	PRO	0	0.073	0.029	22.177	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	323	PHE	0	0.008	0.030	21.273	0.010	0.010	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.715	-0.825	23.347	0.231	0.231	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.007	0.022	26.732	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.045	-0.026	27.517	0.001	0.001	0.000	0.000	0.000	0.000
315	A	327	TYR	0	-0.002	-0.001	30.660	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.029	-0.016	30.558	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	329	ALA	0	0.007	0.001	33.643	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.030	0.003	37.260	0.003	0.003	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.033	0.031	40.693	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	332	THR	0	-0.061	-0.035	44.382	0.003	0.003	0.000	0.000	0.000	0.000
321	A	333	SER	0	0.055	0.044	47.603	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	334	ASN	0	0.025	-0.010	51.201	0.004	0.004	0.000	0.000	0.000	0.000
323	A	335	ALA	0	0.018	0.020	53.198	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	PHE	0	0.063	0.033	53.835	0.000	0.000	0.000	0.000	0.000	0.000
325	A	337	ARG	1	0.943	0.970	47.767	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.030	0.005	52.649	0.004	0.004	0.000	0.000	0.000	0.000
327	A	339	PHE	0	0.051	0.019	53.608	0.002	0.002	0.000	0.000	0.000	0.000
328	A	340	ALA	0	-0.072	-0.048	49.908	0.003	0.003	0.000	0.000	0.000	0.000
329	A	341	GLY	0	0.116	0.051	48.642	0.003	0.003	0.000	0.000	0.000	0.000
330	A	342	SER	0	-0.024	-0.006	44.242	0.004	0.004	0.000	0.000	0.000	0.000
331	A	343	TYR	0	0.020	-0.017	43.913	0.004	0.004	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.013	0.020	44.373	0.005	0.005	0.000	0.000	0.000	0.000
333	A	345	VAL	0	0.040	0.018	40.605	0.004	0.004	0.000	0.000	0.000	0.000
334	A	346	GLN	0	-0.001	0.018	38.502	0.011	0.011	0.000	0.000	0.000	0.000
335	A	347	TRP	0	-0.009	-0.003	39.484	0.007	0.007	0.000	0.000	0.000	0.000
336	A	348	GLU	-1	-0.870	-0.925	40.028	0.107	0.107	0.000	0.000	0.000	0.000
337	A	349	MET	0	0.009	0.007	34.689	0.004	0.004	0.000	0.000	0.000	0.000
338	A	350	ILE	0	-0.032	-0.008	35.568	0.009	0.009	0.000	0.000	0.000	0.000
339	A	351	ASN	0	-0.027	-0.055	36.095	0.009	0.009	0.000	0.000	0.000	0.000
340	A	352	TYR	0	-0.004	0.020	31.807	0.008	0.008	0.000	0.000	0.000	0.000
341	A	353	ALA	0	0.000	-0.015	31.773	0.006	0.006	0.000	0.000	0.000	0.000
342	A	354	LEU	0	-0.038	-0.009	32.444	0.009	0.009	0.000	0.000	0.000	0.000
343	A	355	ASN	0	-0.052	-0.029	34.615	0.005	0.005	0.000	0.000	0.000	0.000
344	A	356	HIS	0	-0.061	-0.028	32.008	0.004	0.004	0.000	0.000	0.000	0.000
345	A	357	GLY	0	0.003	0.014	29.578	0.009	0.009	0.000	0.000	0.000	0.000
346	A	358	ILE	0	-0.029	0.018	27.151	0.017	0.017	0.000	0.000	0.000	0.000
347	A	359	ASP	-1	-0.781	-0.897	26.894	0.260	0.260	0.000	0.000	0.000	0.000
348	A	360	ARG	1	0.843	0.909	25.284	-0.260	-0.260	0.000	0.000	0.000	0.000
349	A	361	TYR	0	0.033	-0.009	28.798	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	362	ASN	0	0.024	-0.008	27.210	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	363	PHE	0	-0.028	-0.030	30.894	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	364	TYR	0	0.030	-0.010	26.898	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	365	GLY	0	-0.038	-0.017	31.963	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.026	-0.003	33.165	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	367	SER	0	0.023	-0.032	34.132	0.003	0.003	0.000	0.000	0.000	0.000
356	A	368	GLY	0	0.069	0.037	34.497	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	369	LYS	1	0.893	0.946	35.317	-0.050	-0.050	0.000	0.000	0.000	0.000
358	A	370	PHE	0	0.024	0.013	34.979	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	371	THR	0	-0.006	-0.014	40.368	0.000	0.000	0.000	0.000	0.000	0.000
360	A	372	GLU	-1	-0.826	-0.901	43.975	0.060	0.060	0.000	0.000	0.000	0.000
361	A	373	ASP	-1	-0.921	-0.944	46.528	0.045	0.045	0.000	0.000	0.000	0.000
362	A	374	ALA	0	-0.028	0.006	41.893	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	375	GLU	-1	-0.911	-0.966	41.510	0.049	0.049	0.000	0.000	0.000	0.000
364	A	376	ASP	-1	-0.782	-0.868	38.689	0.075	0.075	0.000	0.000	0.000	0.000
365	A	377	ALA	0	0.050	0.027	42.111	0.006	0.006	0.000	0.000	0.000	0.000
366	A	378	GLY	0	-0.028	-0.024	44.056	0.003	0.003	0.000	0.000	0.000	0.000
367	A	379	VAL	0	0.002	-0.009	39.820	0.003	0.003	0.000	0.000	0.000	0.000
368	A	380	VAL	0	0.048	0.026	38.577	0.006	0.006	0.000	0.000	0.000	0.000
369	A	381	LYS	1	0.854	0.903	40.786	-0.057	-0.057	0.000	0.000	0.000	0.000
370	A	382	PHE	0	-0.070	-0.041	41.204	0.002	0.002	0.000	0.000	0.000	0.000
371	A	383	LYS	1	0.864	0.935	35.494	-0.102	-0.102	0.000	0.000	0.000	0.000
372	A	384	LYS	1	0.852	0.913	39.281	-0.084	-0.084	0.000	0.000	0.000	0.000
373	A	385	GLY	0	-0.012	-0.011	40.442	0.003	0.003	0.000	0.000	0.000	0.000
374	A	386	TYR	0	-0.051	-0.050	39.039	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.055	-0.018	37.294	0.001	0.001	0.000	0.000	0.000	0.000
376	A	388	ALA	0	-0.043	-0.003	34.732	0.008	0.008	0.000	0.000	0.000	0.000
377	A	389	GLU	-1	-0.891	-0.948	29.546	0.192	0.192	0.000	0.000	0.000	0.000
378	A	390	ILE	0	-0.069	-0.041	31.600	0.001	0.001	0.000	0.000	0.000	0.000
379	A	391	ILE	0	0.001	0.012	25.442	0.008	0.008	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.751	-0.845	27.346	0.108	0.108	0.000	0.000	0.000	0.000
381	A	393	TYR	0	-0.004	-0.020	22.468	0.025	0.025	0.000	0.000	0.000	0.000
382	A	394	VAL	0	-0.001	0.000	19.454	-0.026	-0.026	0.000	0.000	0.000	0.000
383	A	395	GLY	0	0.002	0.006	22.832	-0.024	-0.024	0.000	0.000	0.000	0.000
384	A	396	ASP	-1	-0.783	-0.886	22.343	0.089	0.089	0.000	0.000	0.000	0.000
385	A	397	PHE	0	0.008	-0.001	19.379	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	398	ILE	0	0.005	-0.003	21.018	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	399	LYS	1	0.848	0.934	14.565	0.279	0.279	0.000	0.000	0.000	0.000
388	A	400	PRO	0	-0.039	-0.026	20.343	-0.019	-0.019	0.000	0.000	0.000	0.000
389	A	401	ILE	0	-0.068	-0.038	18.325	-0.030	-0.030	0.000	0.000	0.000	0.000
390	A	402	ASN	0	-0.020	-0.013	21.798	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	403	LYS	1	0.933	0.941	23.198	0.147	0.147	0.000	0.000	0.000	0.000
392	A	404	PRO	0	0.048	0.032	27.047	0.012	0.012	0.000	0.000	0.000	0.000
393	A	405	VAL	0	0.013	0.008	28.966	0.011	0.011	0.000	0.000	0.000	0.000
394	A	406	TYR	0	0.053	0.016	26.986	0.008	0.008	0.000	0.000	0.000	0.000
395	A	407	ALA	0	0.008	0.008	29.130	0.011	0.011	0.000	0.000	0.000	0.000
396	A	408	ALA	0	-0.018	-0.009	31.855	0.008	0.008	0.000	0.000	0.000	0.000
397	A	409	TYR	0	-0.022	-0.046	29.510	0.005	0.005	0.000	0.000	0.000	0.000
398	A	410	THR	0	-0.003	-0.012	30.525	0.007	0.007	0.000	0.000	0.000	0.000
399	A	411	ALA	0	-0.041	-0.002	33.325	0.007	0.007	0.000	0.000	0.000	0.000
400	A	412	LEU	0	-0.083	-0.020	35.787	0.009	0.009	0.000	0.000	0.000	0.000

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