FMO DATABASE

FMODB ID: 94YR2

Calculation Name: 5WYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WYL

Chain ID: A

ChEMBL ID:

UniProt ID: G0S5L1

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6493871.128822
FMO2-HF: Nuclear repulsion	6333970.638284
FMO2-HF: Total energy	-159900.490538
FMO2-MP2: Total energy	-160368.861825

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:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
-3.725	0.502	0.307	-1.757	-2.778	0.006

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.013

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	29	HIS	0	0.008	-0.002	2.514	-2.907	0.149	0.266	-1.421	-1.902	0.005
4	A	30	SER	0	-0.037	-0.013	3.162	-1.474	-0.808	0.013	-0.184	-0.495	0.000
5	A	31	LYS	1	0.919	0.963	5.060	0.004	0.122	-0.001	-0.012	-0.105	0.000
6	A	32	SER	0	-0.002	-0.028	7.920	0.162	0.162	0.000	0.000	0.000	0.000
7	A	33	LEU	0	-0.030	-0.028	11.033	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	34	ILE	0	-0.063	-0.020	13.909	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	35	TRP	0	-0.007	-0.005	11.696	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.883	-0.932	11.233	0.105	0.105	0.000	0.000	0.000	0.000
11	A	37	PRO	0	0.016	-0.012	6.788	0.090	0.090	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.943	0.961	5.375	0.519	0.519	0.000	0.000	0.000	0.000
13	A	39	VAL	0	0.053	0.037	9.076	0.065	0.065	0.000	0.000	0.000	0.000
14	A	40	ALA	0	-0.010	-0.001	7.644	0.104	0.104	0.000	0.000	0.000	0.000
15	A	41	VAL	0	-0.066	-0.048	3.498	-0.134	0.253	0.029	-0.140	-0.276	0.001
16	A	42	SER	0	-0.050	-0.022	5.552	0.203	0.203	0.000	0.000	0.000	0.000
17	A	43	GLN	0	0.067	0.059	8.598	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	44	THR	0	0.042	0.031	9.510	0.244	0.244	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.052	-0.004	8.111	0.006	0.006	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.054	0.041	12.554	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	47	GLU	-1	-0.873	-0.940	14.267	0.460	0.460	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.023	-0.017	10.304	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	49	TYR	0	-0.022	-0.024	14.813	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.007	0.005	17.245	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	51	GLN	0	0.027	0.011	16.680	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	52	CYS	0	-0.093	-0.057	16.584	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	53	TYR	0	-0.076	-0.048	19.470	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	54	GLU	-1	-0.881	-0.945	22.022	0.141	0.141	0.000	0.000	0.000	0.000
29	A	55	GLY	0	-0.076	-0.035	22.967	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	56	PHE	0	-0.002	-0.007	23.041	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.977	0.975	24.790	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.901	-0.949	27.431	0.076	0.076	0.000	0.000	0.000	0.000
33	A	59	LEU	0	-0.070	-0.044	24.914	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	60	CYS	0	-0.089	-0.035	28.279	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	61	HIS	0	-0.013	0.007	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.044	-0.006	30.789	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.812	-0.875	32.301	0.055	0.055	0.000	0.000	0.000	0.000
38	A	64	SER	0	0.106	0.045	32.424	0.004	0.004	0.000	0.000	0.000	0.000
39	A	65	ARG	1	0.807	0.873	32.701	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	66	PHE	0	-0.001	-0.011	26.650	0.002	0.002	0.000	0.000	0.000	0.000
41	A	67	VAL	0	0.040	0.012	28.466	0.008	0.008	0.000	0.000	0.000	0.000
42	A	68	PRO	0	-0.003	0.002	29.750	0.005	0.005	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.052	-0.032	24.700	0.003	0.003	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.853	-0.913	24.921	0.135	0.135	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.021	0.024	26.084	0.006	0.006	0.000	0.000	0.000	0.000
46	A	72	THR	0	-0.057	-0.036	24.115	0.002	0.002	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.039	-0.023	19.973	0.011	0.011	0.000	0.000	0.000	0.000
48	A	74	PHE	0	0.041	0.017	19.743	0.025	0.025	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.048	0.063	21.742	0.004	0.004	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.052	0.047	21.089	0.020	0.020	0.000	0.000	0.000	0.000
51	A	77	GLN	0	0.051	0.012	20.326	0.026	0.026	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.059	-0.051	18.166	0.022	0.022	0.000	0.000	0.000	0.000
53	A	79	GLN	0	0.011	-0.016	15.591	0.050	0.050	0.000	0.000	0.000	0.000
54	A	80	GLU	-1	-0.922	-0.949	14.254	0.379	0.379	0.000	0.000	0.000	0.000
55	A	81	VAL	0	-0.086	-0.019	15.067	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.826	-0.921	11.678	0.312	0.312	0.000	0.000	0.000	0.000
57	A	83	ARG	1	0.823	0.890	13.180	-0.169	-0.169	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.087	-0.056	11.268	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	85	GLN	0	-0.030	0.004	14.423	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	86	MET	0	-0.041	0.004	17.202	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	87	THR	0	0.011	-0.003	19.635	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	88	ALA	0	0.018	-0.004	21.549	0.005	0.005	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.937	-0.969	23.121	0.060	0.060	0.000	0.000	0.000	0.000
64	A	90	GLU	-1	-0.779	-0.887	22.228	0.087	0.087	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.033	-0.017	17.609	0.018	0.018	0.000	0.000	0.000	0.000
66	A	92	ALA	0	0.048	0.042	20.705	0.004	0.004	0.000	0.000	0.000	0.000
67	A	93	ALA	0	0.005	-0.002	23.635	0.000	0.000	0.000	0.000	0.000	0.000
68	A	94	LEU	0	-0.070	-0.041	17.022	0.004	0.004	0.000	0.000	0.000	0.000
69	A	95	ASP	-1	-0.824	-0.924	19.518	0.087	0.087	0.000	0.000	0.000	0.000
70	A	96	LYS	1	0.874	0.956	21.655	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	97	ARG	1	0.989	0.980	22.114	-0.111	-0.111	0.000	0.000	0.000	0.000
72	A	98	VAL	0	0.034	0.023	18.640	0.003	0.003	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.851	-0.937	21.804	0.057	0.057	0.000	0.000	0.000	0.000
74	A	100	SER	0	-0.086	-0.042	24.190	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	101	PHE	0	0.069	0.024	22.401	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.023	-0.012	20.190	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	103	HIS	1	0.827	0.906	24.246	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	104	LEU	0	-0.026	0.014	27.726	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	105	VAL	0	-0.007	-0.014	23.364	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	106	GLY	0	0.066	0.041	26.786	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	107	SER	0	-0.037	0.016	27.714	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.911	0.946	28.326	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.023	0.023	23.090	0.006	0.006	0.000	0.000	0.000	0.000
84	A	110	ARG	1	0.938	0.966	25.176	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	111	LEU	0	-0.010	0.002	27.291	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	112	MET	0	0.070	0.031	20.955	0.010	0.010	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.030	0.008	22.833	0.016	0.016	0.000	0.000	0.000	0.000
88	A	114	ALA	0	0.049	0.030	23.460	0.011	0.011	0.000	0.000	0.000	0.000
89	A	115	ILE	0	-0.025	-0.008	19.062	0.011	0.011	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.975	0.986	19.023	-0.148	-0.148	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.031	0.027	18.630	0.028	0.028	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.010	-0.017	17.543	0.013	0.013	0.000	0.000	0.000	0.000
93	A	119	GLU	-1	-0.728	-0.833	12.895	0.447	0.447	0.000	0.000	0.000	0.000
94	A	120	TRP	0	0.037	0.018	14.016	0.087	0.087	0.000	0.000	0.000	0.000
95	A	121	LEU	0	-0.001	0.000	14.353	0.031	0.031	0.000	0.000	0.000	0.000
96	A	122	ILE	0	-0.045	-0.027	11.170	0.000	0.000	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.784	0.891	7.735	-1.185	-1.185	0.000	0.000	0.000	0.000
98	A	124	ARG	1	0.874	0.945	9.515	-0.365	-0.365	0.000	0.000	0.000	0.000
99	A	125	PHE	0	-0.025	-0.001	11.929	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.918	0.961	7.473	-0.310	-0.310	0.000	0.000	0.000	0.000
101	A	127	ILE	0	0.043	0.025	11.443	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	128	HIS	0	0.001	-0.002	8.969	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.944	-0.970	8.297	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	130	PHE	0	-0.024	-0.020	11.732	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	131	ASN	0	0.021	0.009	16.061	0.008	0.008	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.010	0.002	16.393	0.003	0.003	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.048	0.016	18.348	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	134	THR	0	-0.004	0.000	22.079	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.029	0.025	16.513	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	LEU	0	0.000	0.002	20.115	0.000	0.000	0.000	0.000	0.000	0.000
111	A	137	ALA	0	-0.023	-0.004	22.248	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	138	THR	0	-0.035	-0.031	23.524	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	PHE	0	0.001	-0.011	20.738	0.000	0.000	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.017	0.020	24.512	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	141	PRO	0	-0.023	-0.026	26.822	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	142	TYR	0	-0.088	-0.079	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	143	HIS	0	-0.017	-0.008	25.893	0.002	0.002	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.036	-0.021	26.669	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	145	ILE	0	-0.020	-0.002	24.641	0.000	0.000	0.000	0.000	0.000	0.000
120	A	146	PRO	0	0.070	0.016	22.957	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	147	ALA	0	0.053	0.021	20.453	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	148	PHE	0	0.007	0.018	19.913	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	VAL	0	0.019	0.006	19.338	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	150	THR	0	-0.001	0.008	15.471	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	151	LEU	0	0.028	0.016	15.517	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.030	-0.027	15.741	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	153	SER	0	-0.074	-0.022	14.119	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	154	ILE	0	-0.055	-0.026	10.810	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	155	LEU	0	-0.019	-0.001	11.509	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.004	0.014	10.599	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.066	0.007	12.523	0.038	0.038	0.000	0.000	0.000	0.000
132	A	158	GLN	0	-0.052	-0.020	14.050	0.040	0.040	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.927	0.964	13.325	0.081	0.081	0.000	0.000	0.000	0.000
134	A	160	ILE	0	-0.040	0.002	16.363	0.021	0.021	0.000	0.000	0.000	0.000
135	A	161	PRO	0	0.013	0.009	19.031	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	162	ILE	0	0.068	0.028	22.350	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	163	GLU	-1	-0.878	-0.936	25.009	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	164	TYR	0	-0.015	-0.040	23.158	0.005	0.005	0.000	0.000	0.000	0.000
139	A	165	ARG	1	0.839	0.896	20.143	0.091	0.091	0.000	0.000	0.000	0.000
140	A	166	PHE	0	0.010	0.014	24.043	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.011	-0.015	22.576	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	ASP	-1	-0.813	-0.882	21.136	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	169	PRO	0	0.002	-0.012	21.897	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	170	TYR	0	0.013	0.004	23.468	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.004	0.001	17.227	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.890	0.952	17.906	0.125	0.125	0.000	0.000	0.000	0.000
147	A	173	SER	0	-0.022	-0.001	20.140	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.000	0.011	16.338	0.006	0.006	0.000	0.000	0.000	0.000
149	A	175	THR	0	-0.005	-0.002	20.705	0.013	0.013	0.000	0.000	0.000	0.000
150	A	176	PRO	0	0.011	-0.012	24.233	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	177	PRO	0	-0.012	0.015	24.875	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	178	PRO	0	0.041	0.021	27.868	0.006	0.006	0.000	0.000	0.000	0.000
153	A	179	ARG	1	0.890	0.907	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	180	ALA	0	0.024	0.003	33.549	0.000	0.000	0.000	0.000	0.000	0.000
155	A	181	ALA	0	-0.008	0.002	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	182	ILE	0	0.007	0.005	29.204	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.019	0.019	31.969	0.000	0.000	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.005	0.025	34.961	0.000	0.000	0.000	0.000	0.000	0.000
159	A	185	GLN	0	0.028	0.011	29.772	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.017	-0.007	33.359	0.000	0.000	0.000	0.000	0.000	0.000
161	A	187	THR	0	-0.068	-0.064	34.779	0.001	0.001	0.000	0.000	0.000	0.000
162	A	188	ASN	0	-0.018	-0.002	35.861	0.002	0.002	0.000	0.000	0.000	0.000
163	A	189	ARG	1	0.897	0.956	32.426	0.024	0.024	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.011	0.000	34.008	0.001	0.001	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.814	-0.902	30.300	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	192	LEU	0	0.026	0.021	28.563	0.003	0.003	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.009	0.005	31.114	0.004	0.004	0.000	0.000	0.000	0.000
168	A	194	SER	0	-0.021	-0.024	33.459	0.004	0.004	0.000	0.000	0.000	0.000
169	A	195	ALA	0	-0.018	-0.003	28.601	0.003	0.003	0.000	0.000	0.000	0.000
170	A	196	ILE	0	0.025	-0.001	30.499	0.005	0.005	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.027	-0.016	31.815	0.004	0.004	0.000	0.000	0.000	0.000
172	A	198	ARG	1	0.982	1.001	30.235	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	199	TYR	0	0.019	0.013	26.402	0.001	0.001	0.000	0.000	0.000	0.000
174	A	200	THR	0	0.022	-0.016	30.970	0.004	0.004	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.002	-0.011	33.808	0.002	0.002	0.000	0.000	0.000	0.000
176	A	202	ASP	-1	-0.864	-0.903	31.399	0.028	0.028	0.000	0.000	0.000	0.000
177	A	203	SER	0	-0.004	0.000	31.645	0.004	0.004	0.000	0.000	0.000	0.000
178	A	204	CYS	0	-0.081	-0.020	33.342	0.001	0.001	0.000	0.000	0.000	0.000
179	A	205	ARG	1	0.823	0.883	35.043	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	206	ALA	0	-0.029	0.004	33.406	0.000	0.000	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.838	0.909	35.359	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	208	GLN	0	-0.063	-0.046	30.090	0.001	0.001	0.000	0.000	0.000	0.000
183	A	209	GLU	-1	-0.832	-0.902	32.933	0.035	0.035	0.000	0.000	0.000	0.000
184	A	210	TYR	0	0.033	0.010	30.433	0.002	0.002	0.000	0.000	0.000	0.000
185	A	211	PRO	0	0.067	0.019	35.808	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.020	0.019	34.536	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	213	LEU	0	0.007	0.021	31.577	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.006	0.006	34.285	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	215	SER	0	-0.017	-0.031	37.765	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	216	PHE	0	-0.016	0.002	31.003	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	217	TRP	0	0.019	-0.002	35.308	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.037	0.019	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	219	GLY	0	0.003	-0.004	38.929	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	220	ILE	0	-0.037	-0.020	33.864	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	221	MET	0	0.007	0.013	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	222	ALA	0	-0.022	-0.008	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.800	-0.888	39.678	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	224	ALA	0	0.020	0.026	38.213	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	225	VAL	0	0.028	0.009	40.280	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ASN	0	0.004	-0.001	43.381	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	GLY	0	0.017	-0.003	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	228	MET	0	-0.041	-0.042	39.053	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	ILE	0	-0.019	-0.006	43.800	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.927	-0.970	46.665	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	231	LYS	1	0.837	0.937	43.318	0.010	0.010	0.000	0.000	0.000	0.000
206	A	232	MET	0	-0.044	-0.003	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.935	0.980	48.682	0.007	0.007	0.000	0.000	0.000	0.000
208	A	248	LEU	0	0.059	0.015	43.647	0.000	0.000	0.000	0.000	0.000	0.000
209	A	249	GLN	0	-0.012	-0.013	44.946	0.001	0.001	0.000	0.000	0.000	0.000
210	A	250	GLN	0	0.005	0.006	36.885	0.001	0.001	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.058	0.015	39.817	0.001	0.001	0.000	0.000	0.000	0.000
212	A	252	GLY	0	0.005	0.016	41.731	0.001	0.001	0.000	0.000	0.000	0.000
213	A	253	PRO	0	0.018	-0.014	41.847	0.001	0.001	0.000	0.000	0.000	0.000
214	A	254	VAL	0	0.018	0.024	38.601	0.001	0.001	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.019	0.008	41.416	0.002	0.002	0.000	0.000	0.000	0.000
216	A	256	SER	0	-0.029	-0.024	44.319	0.001	0.001	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.831	-0.892	40.383	0.018	0.018	0.000	0.000	0.000	0.000
218	A	258	ALA	0	0.010	0.000	42.002	0.001	0.001	0.000	0.000	0.000	0.000
219	A	259	MET	0	-0.035	-0.015	43.458	0.001	0.001	0.000	0.000	0.000	0.000
220	A	260	VAL	0	-0.027	-0.017	45.930	0.000	0.000	0.000	0.000	0.000	0.000
221	A	261	MET	0	-0.014	0.004	39.162	0.002	0.002	0.000	0.000	0.000	0.000
222	A	262	LYS	1	0.925	0.969	44.734	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	263	ASP	-1	-0.883	-0.924	43.273	0.025	0.025	0.000	0.000	0.000	0.000
224	A	264	VAL	0	-0.084	-0.053	39.884	0.002	0.002	0.000	0.000	0.000	0.000
225	A	265	PRO	0	0.131	0.058	43.069	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	266	GLY	0	-0.009	-0.004	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	267	ILE	0	0.034	0.008	38.729	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	268	GLN	0	-0.003	0.025	42.190	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	269	ILE	0	0.047	0.024	45.825	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	270	ALA	0	-0.022	-0.001	42.125	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	271	SER	0	-0.047	-0.057	44.053	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	272	TYR	0	0.008	-0.010	45.102	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	273	MET	0	-0.009	0.001	42.873	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	274	VAL	0	-0.022	-0.001	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	275	VAL	0	0.010	-0.008	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	276	ALA	0	-0.001	0.005	49.132	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	277	ILE	0	-0.024	-0.011	46.264	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	278	LEU	0	-0.021	-0.022	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	279	ALA	0	0.002	0.003	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	280	ALA	0	-0.034	-0.014	53.203	0.000	0.000	0.000	0.000	0.000	0.000
241	A	281	LYS	1	0.923	0.968	50.287	0.003	0.003	0.000	0.000	0.000	0.000
242	A	282	GLY	0	0.019	0.004	53.470	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	SER	0	-0.030	0.006	50.615	0.000	0.000	0.000	0.000	0.000	0.000
244	A	284	LEU	0	-0.043	-0.027	50.411	0.000	0.000	0.000	0.000	0.000	0.000
245	A	285	ASN	0	0.077	0.044	54.380	0.000	0.000	0.000	0.000	0.000	0.000
246	A	286	ASP	-1	-0.671	-0.839	57.176	0.001	0.001	0.000	0.000	0.000	0.000
247	A	287	ASN	0	-0.030	-0.029	58.345	0.001	0.001	0.000	0.000	0.000	0.000
248	A	288	ILE	0	-0.010	-0.002	51.855	0.001	0.001	0.000	0.000	0.000	0.000
249	A	289	LEU	0	0.033	0.019	54.431	0.001	0.001	0.000	0.000	0.000	0.000
250	A	290	THR	0	-0.044	-0.022	56.243	0.001	0.001	0.000	0.000	0.000	0.000
251	A	291	ALA	0	0.033	0.022	53.837	0.001	0.001	0.000	0.000	0.000	0.000
252	A	292	PHE	0	0.035	0.024	48.155	0.001	0.001	0.000	0.000	0.000	0.000
253	A	293	MET	0	-0.025	0.011	53.173	0.001	0.001	0.000	0.000	0.000	0.000
254	A	294	GLU	-1	-0.923	-0.982	56.094	0.007	0.007	0.000	0.000	0.000	0.000
255	A	295	GLN	0	-0.006	0.000	48.871	0.000	0.000	0.000	0.000	0.000	0.000
256	A	296	LEU	0	0.022	0.002	51.973	0.001	0.001	0.000	0.000	0.000	0.000
257	A	297	VAL	0	-0.049	-0.031	52.992	0.001	0.001	0.000	0.000	0.000	0.000
258	A	298	HIS	0	-0.065	-0.021	51.944	0.000	0.000	0.000	0.000	0.000	0.000
259	A	299	GLY	0	-0.005	-0.004	50.704	0.001	0.001	0.000	0.000	0.000	0.000
260	A	300	TRP	0	-0.061	-0.017	50.906	0.001	0.001	0.000	0.000	0.000	0.000
261	A	301	THR	0	0.016	-0.008	50.556	0.000	0.000	0.000	0.000	0.000	0.000
262	A	302	VAL	0	0.049	0.008	53.270	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	303	ASP	-1	-0.897	-0.936	50.075	0.019	0.019	0.000	0.000	0.000	0.000
264	A	304	THR	0	0.007	-0.003	48.872	0.000	0.000	0.000	0.000	0.000	0.000
265	A	305	LEU	0	-0.042	-0.001	51.665	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	306	ARG	1	1.035	1.010	55.386	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	307	PRO	0	0.017	-0.003	51.188	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	308	GLY	0	0.067	0.022	53.372	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	309	LEU	0	-0.001	0.006	54.088	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	310	VAL	0	0.032	0.006	54.765	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	311	CYS	0	-0.003	0.017	51.908	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	312	LEU	0	-0.014	-0.008	54.877	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	313	THR	0	-0.088	-0.038	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	314	MET	0	0.019	0.013	53.743	0.000	0.000	0.000	0.000	0.000	0.000
275	A	315	LEU	0	0.014	-0.004	53.662	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	316	ALA	0	0.012	-0.013	57.333	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	317	GLN	0	-0.025	0.000	60.313	0.000	0.000	0.000	0.000	0.000	0.000
278	A	318	HIS	0	-0.014	-0.003	58.032	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	319	ARG	1	0.880	0.961	60.259	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	320	SER	0	-0.004	-0.025	61.890	0.000	0.000	0.000	0.000	0.000	0.000
281	A	321	ALA	0	-0.076	-0.034	64.413	0.000	0.000	0.000	0.000	0.000	0.000
282	A	322	LYS	1	0.947	0.958	65.777	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	323	GLN	0	0.004	0.002	67.565	0.001	0.001	0.000	0.000	0.000	0.000
284	A	324	LEU	0	-0.026	0.003	62.469	0.000	0.000	0.000	0.000	0.000	0.000
285	A	325	SER	0	0.050	0.034	61.203	0.000	0.000	0.000	0.000	0.000	0.000
286	A	326	GLY	0	0.059	0.011	64.388	0.000	0.000	0.000	0.000	0.000	0.000
287	A	327	ARG	1	0.873	0.934	59.168	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	328	VAL	0	0.074	0.042	59.195	0.000	0.000	0.000	0.000	0.000	0.000
289	A	329	ALA	0	0.053	0.031	61.684	0.000	0.000	0.000	0.000	0.000	0.000
290	A	330	LYS	1	0.908	0.942	64.151	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	331	ALA	0	-0.010	-0.003	59.915	0.000	0.000	0.000	0.000	0.000	0.000
292	A	332	VAL	0	0.066	0.025	60.990	0.000	0.000	0.000	0.000	0.000	0.000
293	A	333	ILE	0	-0.051	-0.022	62.851	0.000	0.000	0.000	0.000	0.000	0.000
294	A	334	LYS	1	0.891	0.945	62.405	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	335	VAL	0	-0.009	0.012	60.989	0.001	0.001	0.000	0.000	0.000	0.000
296	A	336	PRO	0	-0.014	-0.001	62.449	0.000	0.000	0.000	0.000	0.000	0.000
297	A	337	ASP	-1	-0.776	-0.856	65.482	0.008	0.008	0.000	0.000	0.000	0.000
298	A	338	LEU	0	0.033	0.015	64.373	0.000	0.000	0.000	0.000	0.000	0.000
299	A	339	VAL	0	0.018	0.005	66.441	0.000	0.000	0.000	0.000	0.000	0.000
300	A	340	SER	0	-0.040	-0.073	68.084	0.000	0.000	0.000	0.000	0.000	0.000
301	A	341	SER	0	-0.013	0.007	62.956	0.000	0.000	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.039	-0.029	63.138	0.000	0.000	0.000	0.000	0.000	0.000
303	A	343	ARG	1	0.979	0.989	65.042	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	344	ASP	-1	-0.946	-0.951	62.564	0.008	0.008	0.000	0.000	0.000	0.000
305	A	345	ILE	0	-0.021	-0.019	59.769	0.000	0.000	0.000	0.000	0.000	0.000
306	A	346	SER	0	-0.095	-0.063	61.878	0.000	0.000	0.000	0.000	0.000	0.000
307	A	347	LYS	1	0.913	0.964	63.312	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	348	GLU	-1	-0.950	-0.960	57.978	0.005	0.005	0.000	0.000	0.000	0.000
309	A	349	HIS	0	-0.032	-0.015	55.681	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	GLN	0	-0.005	0.006	61.065	0.000	0.000	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.045	0.013	62.929	0.000	0.000	0.000	0.000	0.000	0.000
312	A	352	ASP	-1	-0.840	-0.920	64.939	0.003	0.003	0.000	0.000	0.000	0.000
313	A	353	LYS	1	0.835	0.926	64.441	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	354	LEU	0	-0.006	0.008	61.609	0.000	0.000	0.000	0.000	0.000	0.000
315	A	355	ALA	0	0.052	0.025	64.918	0.000	0.000	0.000	0.000	0.000	0.000
316	A	356	ASN	0	0.035	0.005	68.297	0.000	0.000	0.000	0.000	0.000	0.000
317	A	357	GLY	0	-0.035	-0.037	67.020	0.000	0.000	0.000	0.000	0.000	0.000
318	A	358	LEU	0	0.004	0.008	65.296	0.000	0.000	0.000	0.000	0.000	0.000
319	A	359	VAL	0	0.040	0.032	68.618	0.000	0.000	0.000	0.000	0.000	0.000
320	A	360	LEU	0	-0.004	-0.005	70.679	0.000	0.000	0.000	0.000	0.000	0.000
321	A	361	ALA	0	0.028	0.034	68.302	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	PHE	0	-0.065	-0.042	68.201	0.000	0.000	0.000	0.000	0.000	0.000
323	A	363	VAL	0	0.029	0.006	72.690	0.000	0.000	0.000	0.000	0.000	0.000
324	A	364	ASP	-1	-0.897	-0.951	72.318	0.004	0.004	0.000	0.000	0.000	0.000
325	A	365	ARG	1	0.875	0.934	70.869	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	366	LEU	0	-0.061	-0.020	74.060	0.000	0.000	0.000	0.000	0.000	0.000
327	A	367	ALA	0	0.029	0.007	77.577	0.000	0.000	0.000	0.000	0.000	0.000
328	A	368	LYS	1	0.880	0.955	72.539	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	369	LYS	1	0.901	0.949	73.644	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	370	GLY	0	0.040	0.033	77.798	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	ASP	-1	-0.878	-0.953	75.084	0.006	0.006	0.000	0.000	0.000	0.000
332	A	372	ILE	0	0.067	0.014	78.054	0.000	0.000	0.000	0.000	0.000	0.000
333	A	373	ARG	1	0.940	0.972	71.830	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	374	THR	0	-0.015	-0.008	73.882	0.000	0.000	0.000	0.000	0.000	0.000
335	A	375	LEU	0	0.013	0.021	75.589	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	PRO	0	0.014	-0.003	75.705	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	VAL	0	-0.006	0.010	70.972	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	ILE	0	0.029	0.003	73.907	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	ASN	0	0.016	0.012	75.729	0.000	0.000	0.000	0.000	0.000	0.000
340	A	380	SER	0	-0.030	-0.008	73.509	0.000	0.000	0.000	0.000	0.000	0.000
341	A	381	LEU	0	0.044	0.013	69.535	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	LEU	0	-0.015	0.031	73.613	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	LEU	0	-0.016	-0.007	76.566	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	SER	0	-0.075	-0.078	72.385	0.000	0.000	0.000	0.000	0.000	0.000
345	A	385	GLU	-1	-0.912	-0.954	73.843	0.004	0.004	0.000	0.000	0.000	0.000
346	A	386	LEU	0	-0.047	-0.019	68.550	0.000	0.000	0.000	0.000	0.000	0.000
347	A	387	LEU	0	-0.079	-0.039	70.931	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	GLN	0	0.076	0.031	70.334	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-0.843	-0.919	74.684	0.001	0.001	0.000	0.000	0.000	0.000
350	A	390	LYS	1	0.987	0.969	76.606	0.000	0.000	0.000	0.000	0.000	0.000
351	A	391	GLN	0	-0.031	0.003	69.822	0.000	0.000	0.000	0.000	0.000	0.000
352	A	392	ALA	0	0.092	0.046	75.343	0.000	0.000	0.000	0.000	0.000	0.000
353	A	393	LYS	1	0.892	0.960	77.747	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	394	VAL	0	-0.066	-0.023	75.948	0.000	0.000	0.000	0.000	0.000	0.000
355	A	395	ALA	0	-0.022	-0.014	75.973	0.000	0.000	0.000	0.000	0.000	0.000
356	A	396	TYR	0	0.013	-0.008	77.610	0.000	0.000	0.000	0.000	0.000	0.000
357	A	397	LYS	1	0.912	0.954	81.224	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	398	ALA	0	-0.040	-0.021	78.053	0.000	0.000	0.000	0.000	0.000	0.000
359	A	399	LEU	0	-0.024	-0.016	79.476	0.000	0.000	0.000	0.000	0.000	0.000
360	A	400	LEU	0	0.024	0.019	80.980	0.000	0.000	0.000	0.000	0.000	0.000
361	A	401	LEU	0	0.000	0.010	81.823	0.000	0.000	0.000	0.000	0.000	0.000
362	A	402	ALA	0	-0.024	-0.027	79.790	0.000	0.000	0.000	0.000	0.000	0.000
363	A	403	ALA	0	-0.003	0.004	81.733	0.000	0.000	0.000	0.000	0.000	0.000
364	A	404	HIS	0	-0.027	-0.011	84.768	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LYS	1	0.892	0.969	79.783	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	406	ILE	0	-0.025	0.008	81.961	0.000	0.000	0.000	0.000	0.000	0.000
367	A	407	ASP	-1	-0.940	-0.976	85.004	0.003	0.003	0.000	0.000	0.000	0.000
368	A	415	ASN	0	0.034	0.004	88.370	0.000	0.000	0.000	0.000	0.000	0.000
369	A	416	ILE	0	0.044	0.006	83.307	0.000	0.000	0.000	0.000	0.000	0.000
370	A	417	ARG	1	0.870	0.920	86.209	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	418	LYS	1	0.973	1.009	88.650	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	419	GLN	0	0.044	0.005	84.695	0.000	0.000	0.000	0.000	0.000	0.000
373	A	420	VAL	0	0.022	0.012	82.758	0.000	0.000	0.000	0.000	0.000	0.000
374	A	421	GLY	0	0.049	0.038	85.130	0.000	0.000	0.000	0.000	0.000	0.000
375	A	422	SER	0	0.033	0.017	87.914	0.000	0.000	0.000	0.000	0.000	0.000
376	A	423	ALA	0	-0.062	-0.040	82.861	0.000	0.000	0.000	0.000	0.000	0.000
377	A	424	LEU	0	-0.009	-0.009	84.724	0.000	0.000	0.000	0.000	0.000	0.000
378	A	425	VAL	0	0.067	0.038	86.199	0.000	0.000	0.000	0.000	0.000	0.000
379	A	426	ARG	1	0.943	0.986	81.935	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	427	LEU	0	-0.067	-0.037	80.674	0.000	0.000	0.000	0.000	0.000	0.000
381	A	428	SER	0	-0.032	-0.027	84.778	0.000	0.000	0.000	0.000	0.000	0.000
382	A	429	GLN	0	0.001	-0.006	87.667	0.000	0.000	0.000	0.000	0.000	0.000
383	A	430	ALA	0	-0.048	-0.012	83.519	0.000	0.000	0.000	0.000	0.000	0.000
384	A	431	GLU	-1	-0.886	-0.960	84.827	0.004	0.004	0.000	0.000	0.000	0.000
385	A	432	GLY	0	0.024	0.017	83.146	0.000	0.000	0.000	0.000	0.000	0.000
386	A	433	ASP	-1	-0.837	-0.906	80.146	0.003	0.003	0.000	0.000	0.000	0.000
387	A	434	VAL	0	-0.063	-0.047	78.279	0.000	0.000	0.000	0.000	0.000	0.000
388	A	435	GLY	0	0.019	0.013	81.058	0.000	0.000	0.000	0.000	0.000	0.000
389	A	436	ASP	-1	-0.794	-0.881	84.541	0.002	0.002	0.000	0.000	0.000	0.000
390	A	437	ALA	0	-0.048	-0.009	81.548	0.000	0.000	0.000	0.000	0.000	0.000
391	A	438	ILE	0	-0.060	-0.036	81.553	0.000	0.000	0.000	0.000	0.000	0.000
392	A	439	ARG	1	0.889	0.936	84.456	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	440	THR	0	-0.006	-0.010	85.871	0.000	0.000	0.000	0.000	0.000	0.000
394	A	441	ALA	0	-0.103	-0.057	83.724	0.000	0.000	0.000	0.000	0.000	0.000
395	A	442	ILE	0	-0.027	-0.023	85.821	0.000	0.000	0.000	0.000	0.000	0.000
396	A	443	GLN	0	0.027	0.018	88.761	0.000	0.000	0.000	0.000	0.000	0.000
397	A	444	GLU	-1	-0.874	-0.951	85.452	0.001	0.001	0.000	0.000	0.000	0.000
398	A	445	VAL	0	-0.126	-0.050	86.909	0.000	0.000	0.000	0.000	0.000	0.000
399	A	446	ASP	-1	-0.885	-0.926	88.973	0.001	0.001	0.000	0.000	0.000	0.000
400	A	447	PHE	0	-0.031	-0.025	90.054	0.000	0.000	0.000	0.000	0.000	0.000
401	A	448	ASN	0	0.053	0.016	92.087	0.000	0.000	0.000	0.000	0.000	0.000
402	A	449	ILE	0	0.037	0.015	90.682	0.000	0.000	0.000	0.000	0.000	0.000
403	A	450	GLU	-1	-0.859	-0.923	93.231	0.002	0.002	0.000	0.000	0.000	0.000
404	A	451	GLU	-1	-0.884	-0.936	96.779	0.002	0.002	0.000	0.000	0.000	0.000
405	A	452	LEU	0	-0.031	-0.008	90.267	0.000	0.000	0.000	0.000	0.000	0.000
406	A	453	GLU	-1	-0.948	-0.972	94.442	0.003	0.003	0.000	0.000	0.000	0.000
407	A	454	LEU	0	-0.011	-0.021	95.279	0.000	0.000	0.000	0.000	0.000	0.000
408	A	455	LYS	1	0.899	0.951	94.726	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	456	LEU	0	-0.187	-0.106	91.502	0.000	0.000	0.000	0.000	0.000	0.000
410	A	457	GLY	0	0.018	0.016	95.117	0.000	0.000	0.000	0.000	0.000	0.000
411	A	458	ALA	0	-0.059	-0.018	97.805	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)