FMO DATABASE

FMODB ID: R98G8

Calculation Name: 1YUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YUE

Chain ID: A

ChEMBL ID:

UniProt ID: P19896

Base Structure: X-ray

Registration Date: 2023-06-22

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	-5974172.739043
FMO2-HF: Nuclear repulsion	5824239.080466
FMO2-HF: Total energy	-149933.658577
FMO2-MP2: Total energy	-150375.456774

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-17.968	-7.207	6.144	-7.601	-9.304	-0.061

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.009

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	4	ILE	0	0.029	-0.002	3.091	-0.752	1.129	0.065	-0.830	-1.117	0.006
4	A	5	ASN	0	-0.054	-0.038	2.133	0.540	2.302	3.026	-1.816	-2.972	-0.008
5	A	6	GLU	-1	-0.866	-0.932	2.336	-11.405	-7.980	1.636	-2.531	-2.529	-0.031
6	A	7	LEU	0	0.051	0.028	5.183	1.075	1.194	-0.001	-0.009	-0.108	0.000
7	A	8	LEU	0	-0.038	0.006	6.960	0.564	0.564	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.917	0.940	6.589	1.022	1.022	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.764	-0.871	8.637	-1.449	-1.449	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.017	-0.007	10.977	0.250	0.250	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.051	-0.020	12.378	0.142	0.142	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.055	-0.011	13.652	0.081	0.081	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.018	-0.005	16.070	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.086	-0.054	19.461	0.020	0.020	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.028	0.004	17.755	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.017	-0.015	19.274	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.062	-0.012	19.102	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.026	-0.025	13.523	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.085	0.070	15.087	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.714	0.835	11.712	0.524	0.524	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.105	0.030	9.843	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.037	-0.034	6.101	0.061	0.061	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.010	0.005	9.740	0.148	0.148	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.001	0.028	12.757	0.119	0.119	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.011	0.007	12.129	0.106	0.106	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.067	0.027	11.963	0.091	0.091	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.070	-0.025	14.213	0.122	0.122	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.754	0.830	17.408	0.516	0.516	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.034	0.000	15.795	0.065	0.065	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.009	-0.037	17.405	0.055	0.055	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.043	-0.038	19.714	0.049	0.049	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.877	0.950	19.542	0.419	0.419	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.028	0.034	20.216	0.029	0.029	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.013	0.016	23.384	0.018	0.018	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.025	-0.017	26.253	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.004	-0.025	27.936	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.781	-0.858	30.572	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.062	-0.015	33.616	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.070	-0.033	32.072	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.029	0.017	35.011	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.027	-0.016	29.936	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.020	-0.024	32.505	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.931	0.967	26.004	0.229	0.229	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.003	0.002	28.763	0.018	0.018	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.057	0.029	27.412	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.035	-0.013	28.420	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.029	0.002	29.157	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.013	-0.005	30.328	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.004	0.015	32.285	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.021	-0.016	33.892	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.000	0.005	33.866	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.002	-0.035	38.207	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.060	0.038	40.835	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.065	-0.025	43.347	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.909	0.962	46.702	0.071	0.071	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.023	-0.027	49.349	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.011	-0.011	53.111	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.032	0.029	56.108	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.005	0.000	59.717	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.829	-0.900	61.819	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.022	0.003	63.212	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.964	-0.997	73.309	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	83	GLN	0	-0.043	-0.016	70.746	0.000	0.000	0.000	0.000	0.000	0.000
64	A	84	ILE	0	0.005	0.005	69.582	0.001	0.001	0.000	0.000	0.000	0.000
65	A	85	THR	0	0.038	0.016	71.113	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.941	-0.965	66.844	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	87	LEU	0	0.002	0.011	69.678	0.001	0.001	0.000	0.000	0.000	0.000
68	A	88	THR	0	0.018	-0.011	70.141	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	89	GLU	-1	-0.766	-0.888	72.519	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.903	-0.957	74.598	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	91	SER	0	-0.060	-0.015	74.274	0.001	0.001	0.000	0.000	0.000	0.000
72	A	92	LYS	1	0.856	0.903	74.683	0.033	0.033	0.000	0.000	0.000	0.000
73	A	93	LEU	0	-0.028	-0.007	76.889	0.000	0.000	0.000	0.000	0.000	0.000
74	A	94	THR	0	-0.080	-0.037	79.333	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.027	0.010	74.968	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.041	-0.026	79.616	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	LYS	1	0.899	0.932	80.118	0.027	0.027	0.000	0.000	0.000	0.000
78	A	98	GLY	0	-0.068	-0.039	79.105	0.000	0.000	0.000	0.000	0.000	0.000
79	A	99	ASP	-1	-0.804	-0.889	77.587	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	100	LEU	0	-0.035	-0.022	72.173	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	101	PHE	0	0.007	-0.012	70.547	0.000	0.000	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.811	0.900	65.868	0.041	0.041	0.000	0.000	0.000	0.000
83	A	103	TYR	0	0.024	-0.014	64.556	0.001	0.001	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.012	-0.011	61.051	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	105	ASN	0	-0.022	-0.027	58.528	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.019	0.015	60.653	0.000	0.000	0.000	0.000	0.000	0.000
87	A	107	VAL	0	0.033	0.009	63.816	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	TYR	0	-0.026	-0.029	65.028	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.862	0.940	70.129	0.034	0.034	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.015	0.035	73.603	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.019	-0.014	75.541	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.906	-0.931	78.729	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.827	-0.933	81.124	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	114	THR	0	-0.022	-0.009	81.921	0.000	0.000	0.000	0.000	0.000	0.000
95	A	115	PRO	0	0.008	0.014	77.680	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.003	-0.028	72.996	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.022	0.032	78.420	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.061	-0.050	80.466	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	ILE	0	-0.081	-0.021	75.224	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.881	-0.937	76.734	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.888	-0.927	71.943	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.078	-0.043	73.737	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.890	-0.951	68.005	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.023	0.013	68.627	0.000	0.000	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.801	-0.867	62.857	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	126	LEU	0	0.000	0.004	66.839	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.056	0.017	68.773	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	LEU	0	-0.032	-0.021	67.601	0.001	0.001	0.000	0.000	0.000	0.000
109	A	129	GLN	0	-0.034	-0.026	63.674	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.007	-0.005	68.620	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.019	0.012	71.730	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.070	-0.031	67.160	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.017	-0.006	69.644	0.000	0.000	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.062	-0.029	71.969	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	LEU	0	-0.030	-0.013	74.258	0.001	0.001	0.000	0.000	0.000	0.000
116	A	136	LYS	1	0.850	0.924	75.537	0.029	0.029	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.007	0.003	71.829	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.731	0.832	70.910	0.036	0.036	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.042	0.027	64.349	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	PHE	0	-0.003	-0.026	67.809	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	SER	0	-0.013	-0.014	64.861	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.841	-0.909	66.990	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.897	-0.907	66.398	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	156	ILE	0	-0.029	-0.019	62.986	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	ALA	0	0.001	0.002	61.139	0.001	0.001	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.891	-0.933	60.693	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	159	ALA	0	-0.053	-0.027	55.296	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.978	0.981	53.635	0.061	0.061	0.000	0.000	0.000	0.000
129	A	161	PHE	0	-0.020	-0.008	50.519	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	162	GLN	0	0.067	0.018	50.532	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.012	0.007	45.038	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	164	ASN	0	-0.042	-0.015	45.673	0.002	0.002	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.939	0.967	40.003	0.100	0.100	0.000	0.000	0.000	0.000
134	A	166	TRP	0	-0.018	-0.003	39.519	0.006	0.006	0.000	0.000	0.000	0.000
135	A	167	GLN	0	-0.036	-0.045	37.980	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	168	THR	0	0.031	0.042	35.115	0.005	0.005	0.000	0.000	0.000	0.000
137	A	169	ALA	0	0.017	0.014	33.246	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	170	VAL	0	-0.032	-0.025	27.814	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	LYS	1	0.830	0.918	28.077	0.166	0.166	0.000	0.000	0.000	0.000
140	A	172	SER	0	-0.004	-0.023	24.241	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	173	ARG	1	0.816	0.892	23.947	0.198	0.198	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.908	0.944	17.602	0.301	0.301	0.000	0.000	0.000	0.000
143	A	175	LEU	0	0.026	0.027	18.988	0.026	0.026	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.814	0.877	17.913	0.115	0.115	0.000	0.000	0.000	0.000
145	A	177	THR	0	0.057	0.016	14.237	0.019	0.019	0.000	0.000	0.000	0.000
146	A	178	GLY	0	-0.034	-0.003	16.651	0.018	0.018	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.010	-0.006	10.980	0.039	0.039	0.000	0.000	0.000	0.000
148	A	180	THR	0	0.073	0.019	12.026	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	181	VAL	0	-0.001	-0.035	6.070	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.896	-0.946	6.850	0.289	0.289	0.000	0.000	0.000	0.000
151	A	183	LEU	0	0.069	0.049	8.181	0.090	0.090	0.000	0.000	0.000	0.000
152	A	184	ALA	0	-0.020	-0.017	7.155	0.008	0.008	0.000	0.000	0.000	0.000
153	A	185	GLN	0	-0.010	-0.004	3.159	-0.665	-0.330	0.043	-0.100	-0.279	0.000
154	A	186	ASP	-1	-0.888	-0.935	4.698	0.228	0.317	-0.001	-0.005	-0.082	0.000
155	A	187	LEU	0	-0.023	-0.005	7.282	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.855	-0.915	2.580	-7.003	-3.853	1.376	-2.310	-2.217	-0.028
157	A	189	ALA	0	-0.040	-0.024	5.997	0.099	0.099	0.000	0.000	0.000	0.000
158	A	190	ASN	0	-0.142	-0.084	7.855	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	191	GLY	0	0.070	0.026	10.230	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	192	PHE	0	-0.058	-0.033	11.178	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.958	-0.979	13.156	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	194	ALA	0	-0.035	-0.014	13.651	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	195	PRO	0	0.015	0.004	10.892	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	196	ASN	0	-0.034	-0.004	9.894	-0.085	-0.085	0.000	0.000	0.000	0.000
165	A	197	PHE	0	0.079	0.049	11.042	0.012	0.012	0.000	0.000	0.000	0.000
166	A	198	LEU	0	-0.005	-0.003	6.305	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	199	GLU	-1	-0.848	-0.947	10.098	-1.084	-1.084	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.849	-0.928	11.888	-0.421	-0.421	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.038	-0.001	12.748	0.057	0.057	0.000	0.000	0.000	0.000
170	A	202	LEU	0	0.004	-0.002	10.712	0.033	0.033	0.000	0.000	0.000	0.000
171	A	203	ALA	0	0.009	0.007	14.815	0.059	0.059	0.000	0.000	0.000	0.000
172	A	204	THR	0	-0.025	-0.048	17.122	0.063	0.063	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.915	-0.960	16.766	-0.326	-0.326	0.000	0.000	0.000	0.000
174	A	206	MET	0	-0.079	-0.031	16.036	0.030	0.030	0.000	0.000	0.000	0.000
175	A	207	ALA	0	0.012	0.013	20.592	0.026	0.026	0.000	0.000	0.000	0.000
176	A	208	ASP	-1	-0.814	-0.893	22.638	-0.167	-0.167	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.823	-0.892	23.558	-0.181	-0.181	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.003	-0.009	24.161	0.020	0.020	0.000	0.000	0.000	0.000
179	A	211	ASN	0	0.024	0.001	26.386	0.019	0.019	0.000	0.000	0.000	0.000
180	A	212	LYS	1	0.808	0.899	27.641	0.189	0.189	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.766	-0.844	29.281	-0.152	-0.152	0.000	0.000	0.000	0.000
182	A	214	ILE	0	0.003	0.015	29.927	0.013	0.013	0.000	0.000	0.000	0.000
183	A	215	LEU	0	-0.003	0.006	31.759	0.011	0.011	0.000	0.000	0.000	0.000
184	A	216	GLN	0	-0.019	-0.002	33.387	0.010	0.010	0.000	0.000	0.000	0.000
185	A	217	SER	0	0.026	-0.023	34.591	0.009	0.009	0.000	0.000	0.000	0.000
186	A	218	LEU	0	-0.001	0.003	36.115	0.008	0.008	0.000	0.000	0.000	0.000
187	A	219	ILE	0	-0.027	0.004	37.610	0.008	0.008	0.000	0.000	0.000	0.000
188	A	220	THR	0	-0.030	-0.006	39.180	0.006	0.006	0.000	0.000	0.000	0.000
189	A	221	VAL	0	-0.041	-0.022	40.468	0.004	0.004	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.073	-0.057	41.966	0.004	0.004	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.775	0.913	44.329	0.071	0.071	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.964	0.982	47.520	0.060	0.060	0.000	0.000	0.000	0.000
193	A	225	TYR	0	0.038	0.007	50.049	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.794	0.878	52.548	0.057	0.057	0.000	0.000	0.000	0.000
195	A	227	VAL	0	0.025	0.010	55.977	0.001	0.001	0.000	0.000	0.000	0.000
196	A	228	THR	0	0.067	0.029	58.270	0.000	0.000	0.000	0.000	0.000	0.000
197	A	229	GLY	0	0.034	0.032	60.995	0.001	0.001	0.000	0.000	0.000	0.000
198	A	230	ILE	0	-0.066	-0.049	54.975	0.000	0.000	0.000	0.000	0.000	0.000
199	A	231	THR	0	-0.053	-0.034	53.691	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.866	-0.920	56.571	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.063	-0.024	58.943	0.001	0.001	0.000	0.000	0.000	0.000
202	A	234	GLY	0	-0.015	0.004	55.672	0.000	0.000	0.000	0.000	0.000	0.000
203	A	235	PHE	0	-0.041	-0.056	51.056	0.000	0.000	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.071	0.043	51.608	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.765	-0.829	52.066	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.038	-0.017	50.534	0.001	0.001	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.004	-0.042	51.300	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	240	TYR	0	-0.019	-0.015	53.057	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.011	0.008	56.367	0.001	0.001	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.017	-0.018	53.741	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	243	ALA	0	0.026	0.033	54.804	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	PRO	0	-0.007	0.002	51.001	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.888	-0.955	51.636	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	246	ALA	0	0.000	-0.025	49.678	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	247	GLY	0	0.063	0.028	49.040	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	248	ARG	1	0.873	0.926	49.813	0.045	0.045	0.000	0.000	0.000	0.000
217	A	249	SER	0	-0.011	-0.006	52.303	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.056	0.037	45.713	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	TYR	0	0.071	0.022	47.666	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.872	0.896	49.611	0.050	0.050	0.000	0.000	0.000	0.000
221	A	253	MET	0	0.001	0.025	50.585	0.001	0.001	0.000	0.000	0.000	0.000
222	A	254	VAL	0	0.014	0.004	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	255	CYS	0	-0.015	-0.009	48.952	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.816	-0.893	51.235	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	257	MET	0	-0.028	-0.004	46.667	0.001	0.001	0.000	0.000	0.000	0.000
226	A	258	VAL	0	0.016	0.010	47.238	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.036	-0.018	49.771	0.000	0.000	0.000	0.000	0.000	0.000
228	A	260	HIS	0	-0.016	-0.011	52.698	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	ILE	0	-0.009	0.011	47.599	0.001	0.001	0.000	0.000	0.000	0.000
230	A	262	GLN	0	-0.019	-0.004	51.014	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	LYS	1	0.792	0.877	52.507	0.052	0.052	0.000	0.000	0.000	0.000
232	A	264	GLU	-1	-0.859	-0.923	53.296	-0.059	-0.059	0.000	0.000	0.000	0.000
233	A	265	SER	0	-0.019	-0.014	50.495	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	266	THR	0	0.008	0.012	51.280	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	267	TYR	0	0.006	-0.004	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	268	THR	0	-0.002	0.010	47.259	0.000	0.000	0.000	0.000	0.000	0.000
237	A	269	ALA	0	-0.026	-0.006	45.098	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	270	THR	0	0.044	0.011	40.141	0.001	0.001	0.000	0.000	0.000	0.000
239	A	271	PHE	0	-0.010	0.005	38.457	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	272	CYS	0	-0.024	-0.008	39.725	0.007	0.007	0.000	0.000	0.000	0.000
241	A	273	VAL	0	0.046	0.037	36.346	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	274	ALA	0	0.021	0.024	38.421	0.007	0.007	0.000	0.000	0.000	0.000
243	A	275	SER	0	0.004	-0.011	38.089	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.075	0.028	35.781	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	277	ARG	1	0.767	0.881	37.679	0.067	0.067	0.000	0.000	0.000	0.000
246	A	278	ALA	0	-0.013	-0.023	41.151	0.002	0.002	0.000	0.000	0.000	0.000
247	A	279	ALA	0	0.023	0.010	39.068	0.001	0.001	0.000	0.000	0.000	0.000
248	A	280	ALA	0	0.010	0.002	37.208	0.001	0.001	0.000	0.000	0.000	0.000
249	A	281	ILE	0	-0.032	-0.028	38.996	0.002	0.002	0.000	0.000	0.000	0.000
250	A	282	LEU	0	0.005	0.016	42.365	0.002	0.002	0.000	0.000	0.000	0.000
251	A	283	ALA	0	0.048	0.026	43.527	0.002	0.002	0.000	0.000	0.000	0.000
252	A	284	ALA	0	-0.029	0.018	41.305	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.039	-0.023	43.435	0.004	0.004	0.000	0.000	0.000	0.000
254	A	286	GLY	0	-0.027	-0.006	46.282	0.003	0.003	0.000	0.000	0.000	0.000
255	A	287	TRP	0	-0.028	-0.017	46.956	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	LEU	0	-0.001	0.016	39.668	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	289	LYS	1	0.826	0.917	41.020	0.083	0.083	0.000	0.000	0.000	0.000
258	A	290	HIS	0	0.050	0.011	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	291	LYS	1	0.923	0.967	30.816	0.141	0.141	0.000	0.000	0.000	0.000
260	A	292	PRO	0	-0.023	-0.012	37.548	0.005	0.005	0.000	0.000	0.000	0.000
261	A	293	GLU	-1	-0.798	-0.898	39.633	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.918	-0.948	36.161	-0.097	-0.097	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.956	-0.980	33.081	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	296	LYS	1	0.818	0.904	35.101	0.082	0.082	0.000	0.000	0.000	0.000
265	A	297	TYR	0	-0.041	-0.018	35.158	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	LEU	0	0.029	0.000	34.358	0.006	0.006	0.000	0.000	0.000	0.000
267	A	299	SER	0	0.005	0.006	30.233	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.003	0.018	26.560	0.017	0.017	0.000	0.000	0.000	0.000
269	A	301	ASN	0	0.052	-0.001	26.663	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	302	ALA	0	-0.093	-0.040	29.677	0.006	0.006	0.000	0.000	0.000	0.000
271	A	303	TYR	0	-0.041	-0.014	33.424	0.001	0.001	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.009	-0.010	34.727	0.002	0.002	0.000	0.000	0.000	0.000
273	A	305	PHE	0	0.021	0.010	37.713	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	306	LEU	0	0.000	-0.001	40.259	0.005	0.005	0.000	0.000	0.000	0.000
275	A	307	ALA	0	-0.024	-0.006	43.557	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	ASN	0	-0.052	-0.032	46.729	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	309	GLY	0	0.017	0.013	44.490	0.001	0.001	0.000	0.000	0.000	0.000
278	A	310	LEU	0	-0.025	0.005	42.405	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	311	PRO	0	-0.005	-0.006	37.193	0.002	0.002	0.000	0.000	0.000	0.000
280	A	312	LEU	0	-0.002	-0.009	37.716	0.001	0.001	0.000	0.000	0.000	0.000
281	A	313	TYR	0	-0.042	-0.050	32.479	0.001	0.001	0.000	0.000	0.000	0.000
282	A	314	CYS	0	-0.018	-0.009	33.865	0.010	0.010	0.000	0.000	0.000	0.000
283	A	315	ASP	-1	-0.720	-0.814	33.250	-0.127	-0.127	0.000	0.000	0.000	0.000
284	A	316	THR	0	-0.069	-0.065	31.669	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	317	ASN	0	0.017	-0.002	29.024	0.009	0.009	0.000	0.000	0.000	0.000
286	A	318	SER	0	-0.013	-0.007	33.329	0.004	0.004	0.000	0.000	0.000	0.000
287	A	319	PRO	0	-0.081	-0.031	36.381	0.004	0.004	0.000	0.000	0.000	0.000
288	A	320	LEU	0	-0.013	-0.031	39.431	0.004	0.004	0.000	0.000	0.000	0.000
289	A	321	ASP	-1	-0.806	-0.871	41.195	-0.070	-0.070	0.000	0.000	0.000	0.000
290	A	322	TYR	0	-0.011	-0.047	37.376	0.005	0.005	0.000	0.000	0.000	0.000
291	A	323	VAL	0	-0.010	-0.031	42.510	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	324	ILE	0	0.024	0.014	39.916	0.004	0.004	0.000	0.000	0.000	0.000
293	A	325	VAL	0	-0.042	-0.024	42.407	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	326	GLY	0	0.080	0.030	42.346	0.003	0.003	0.000	0.000	0.000	0.000
295	A	327	VAL	0	-0.028	0.000	42.523	0.000	0.000	0.000	0.000	0.000	0.000
296	A	328	VAL	0	-0.016	0.005	36.657	0.001	0.001	0.000	0.000	0.000	0.000
297	A	329	GLU	-1	-0.884	-0.947	40.059	-0.104	-0.104	0.000	0.000	0.000	0.000
298	A	330	ASN	0	-0.075	-0.045	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	331	ILE	0	-0.007	0.004	41.216	0.005	0.005	0.000	0.000	0.000	0.000
300	A	332	GLY	0	-0.020	-0.013	41.161	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	333	GLU	-1	-0.944	-0.976	33.117	-0.163	-0.163	0.000	0.000	0.000	0.000
302	A	334	LYS	1	0.893	0.956	35.934	0.115	0.115	0.000	0.000	0.000	0.000
303	A	335	GLU	-1	-0.805	-0.904	33.864	-0.155	-0.155	0.000	0.000	0.000	0.000
304	A	336	ILE	0	-0.070	-0.043	38.192	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	337	VAL	0	0.009	0.010	41.027	0.005	0.005	0.000	0.000	0.000	0.000
306	A	338	GLY	0	0.072	0.032	39.965	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	339	SER	0	-0.071	-0.024	40.623	0.002	0.002	0.000	0.000	0.000	0.000
308	A	340	ILE	0	0.023	-0.004	35.271	0.002	0.002	0.000	0.000	0.000	0.000
309	A	341	PHE	0	-0.004	0.005	36.217	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	342	TYR	0	0.043	0.016	26.003	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	343	ALA	0	0.007	-0.006	30.837	0.000	0.000	0.000	0.000	0.000	0.000
312	A	344	PRO	0	0.014	0.030	25.335	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	345	TYR	0	-0.044	-0.030	23.191	0.005	0.005	0.000	0.000	0.000	0.000
314	A	346	THR	0	-0.017	-0.020	22.996	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	347	GLU	-1	-0.800	-0.870	18.680	-0.393	-0.393	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.019	0.011	22.286	0.006	0.006	0.000	0.000	0.000	0.000
317	A	349	LEU	0	-0.024	-0.028	21.369	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	350	ASP	-1	-0.786	-0.908	15.861	-0.592	-0.592	0.000	0.000	0.000	0.000
319	A	351	LEU	0	-0.132	-0.050	18.947	0.010	0.010	0.000	0.000	0.000	0.000
320	A	352	ASP	-1	-0.882	-0.935	16.158	-0.431	-0.431	0.000	0.000	0.000	0.000
321	A	353	ASP	-1	-0.811	-0.881	17.404	-0.430	-0.430	0.000	0.000	0.000	0.000
322	A	354	PRO	0	-0.055	-0.028	19.287	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	355	GLU	-1	-0.779	-0.880	18.674	-0.399	-0.399	0.000	0.000	0.000	0.000
324	A	356	HIS	0	-0.005	0.018	20.517	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	357	VAL	0	0.086	0.061	15.910	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	358	GLY	0	-0.004	-0.013	19.183	0.038	0.038	0.000	0.000	0.000	0.000
327	A	359	ALA	0	-0.004	0.024	20.166	0.001	0.001	0.000	0.000	0.000	0.000
328	A	360	PHE	0	0.026	0.008	17.589	0.030	0.030	0.000	0.000	0.000	0.000
329	A	361	LYS	1	0.828	0.907	15.019	0.435	0.435	0.000	0.000	0.000	0.000
330	A	362	VAL	0	0.045	0.047	9.921	0.083	0.083	0.000	0.000	0.000	0.000
331	A	363	VAL	0	-0.041	-0.050	12.561	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	364	VAL	0	0.032	0.014	10.989	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	365	ASP	-1	-0.844	-0.896	13.463	-0.149	-0.149	0.000	0.000	0.000	0.000
334	A	366	PRO	0	-0.019	-0.019	16.363	0.027	0.027	0.000	0.000	0.000	0.000
335	A	367	GLU	-1	-0.913	-0.942	18.453	-0.110	-0.110	0.000	0.000	0.000	0.000
336	A	368	SER	0	-0.019	-0.023	16.884	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	369	LEU	0	-0.034	-0.015	18.229	0.006	0.006	0.000	0.000	0.000	0.000
338	A	370	GLN	0	-0.058	-0.020	13.965	0.033	0.033	0.000	0.000	0.000	0.000
339	A	371	PRO	0	0.029	0.013	11.392	-0.034	-0.034	0.000	0.000	0.000	0.000
340	A	372	SER	0	0.006	0.015	11.914	0.012	0.012	0.000	0.000	0.000	0.000
341	A	373	ILE	0	0.000	0.013	8.487	-0.062	-0.062	0.000	0.000	0.000	0.000
342	A	374	GLY	0	0.012	0.016	12.622	0.065	0.065	0.000	0.000	0.000	0.000
343	A	375	LEU	0	0.055	0.032	13.496	-0.083	-0.083	0.000	0.000	0.000	0.000
344	A	376	LEU	0	-0.157	-0.088	16.266	0.071	0.071	0.000	0.000	0.000	0.000
345	A	377	VAL	0	0.073	0.034	18.712	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	378	ARG	1	0.761	0.868	20.424	0.370	0.370	0.000	0.000	0.000	0.000
347	A	379	TYR	0	0.007	-0.026	24.176	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	380	ALA	0	0.013	0.007	27.354	0.011	0.011	0.000	0.000	0.000	0.000
349	A	381	LEU	0	-0.056	-0.026	30.966	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	382	SER	0	-0.031	-0.014	33.114	0.009	0.009	0.000	0.000	0.000	0.000
351	A	383	ALA	0	0.117	0.078	36.868	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	384	ASN	0	0.012	0.001	40.233	0.002	0.002	0.000	0.000	0.000	0.000
353	A	385	PRO	0	0.119	0.044	42.414	0.004	0.004	0.000	0.000	0.000	0.000
354	A	386	TYR	0	0.006	0.003	45.067	0.003	0.003	0.000	0.000	0.000	0.000
355	A	387	THR	0	-0.049	-0.022	45.578	0.003	0.003	0.000	0.000	0.000	0.000
356	A	388	VAL	0	-0.010	-0.026	47.534	0.003	0.003	0.000	0.000	0.000	0.000
357	A	389	ALA	0	-0.029	0.004	49.051	0.003	0.003	0.000	0.000	0.000	0.000
358	A	390	LYS	1	0.804	0.885	50.849	0.057	0.057	0.000	0.000	0.000	0.000
359	A	391	ASP	-1	-0.858	-0.936	54.104	-0.057	-0.057	0.000	0.000	0.000	0.000
360	A	392	GLU	-1	-0.937	-0.992	49.892	-0.068	-0.068	0.000	0.000	0.000	0.000
361	A	393	LYS	1	0.928	0.966	50.438	0.055	0.055	0.000	0.000	0.000	0.000
362	A	394	GLU	-1	-0.784	-0.872	51.679	-0.060	-0.060	0.000	0.000	0.000	0.000
363	A	395	ALA	0	0.035	0.010	47.092	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	396	ARG	1	0.772	0.900	41.898	0.083	0.083	0.000	0.000	0.000	0.000
365	A	397	ILE	0	-0.034	-0.014	47.306	0.001	0.001	0.000	0.000	0.000	0.000
366	A	398	ILE	0	-0.062	-0.026	45.979	0.000	0.000	0.000	0.000	0.000	0.000
367	A	399	ASP	-1	-0.766	-0.885	39.750	-0.104	-0.104	0.000	0.000	0.000	0.000
368	A	400	GLY	0	0.032	0.020	40.874	0.002	0.002	0.000	0.000	0.000	0.000
369	A	401	GLY	0	0.016	-0.002	37.394	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	402	ASP	-1	-0.875	-0.908	38.229	-0.083	-0.083	0.000	0.000	0.000	0.000
371	A	403	MET	0	-0.001	-0.020	36.316	0.005	0.005	0.000	0.000	0.000	0.000
372	A	404	ASP	-1	-0.888	-0.931	40.456	-0.077	-0.077	0.000	0.000	0.000	0.000
373	A	405	LYS	1	0.760	0.862	43.598	0.079	0.079	0.000	0.000	0.000	0.000
374	A	406	MET	0	-0.090	-0.020	42.331	0.003	0.003	0.000	0.000	0.000	0.000
375	A	407	ALA	0	0.030	0.031	43.994	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	408	GLY	0	0.003	0.016	45.058	0.005	0.005	0.000	0.000	0.000	0.000
377	A	409	ARG	1	0.776	0.870	47.597	0.071	0.071	0.000	0.000	0.000	0.000
378	A	410	SER	0	0.083	0.054	43.758	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	411	ASP	-1	-0.840	-0.917	46.347	-0.071	-0.071	0.000	0.000	0.000	0.000
380	A	412	LEU	0	-0.007	-0.001	44.116	0.001	0.001	0.000	0.000	0.000	0.000
381	A	413	SER	0	0.037	-0.008	42.288	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	414	VAL	0	-0.072	-0.020	44.578	0.003	0.003	0.000	0.000	0.000	0.000
383	A	415	LEU	0	0.043	0.044	42.539	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	416	LEU	0	-0.053	-0.034	45.654	0.004	0.004	0.000	0.000	0.000	0.000
385	A	417	GLY	0	0.009	0.010	46.166	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	418	VAL	0	-0.004	-0.015	46.349	0.002	0.002	0.000	0.000	0.000	0.000
387	A	419	LYS	1	0.842	0.921	47.217	0.046	0.046	0.000	0.000	0.000	0.000
388	A	420	LEU	0	0.016	-0.003	44.934	0.002	0.002	0.000	0.000	0.000	0.000
389	A	421	PRO	0	0.018	-0.006	48.704	0.001	0.001	0.000	0.000	0.000	0.000
390	A	422	LYS	1	0.954	1.006	45.902	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)