FMO DATABASE

FMODB ID: 9Y542

Calculation Name: 3HXL-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q24QE6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	427
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6648350.008408
FMO2-HF: Nuclear repulsion	6489255.794909
FMO2-HF: Total energy	-159094.213498
FMO2-MP2: Total energy	-159566.522234

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:14:ACE )

Summations of interaction energy for fragment #1(A:14:ACE )

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.
1.193	2.048	-0.006	-0.445	-0.403	0

Interaction energy analysis for fragmet #1(A:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.006

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].
3	A	16	VAL	0	-0.001	-0.001	3.840	0.995	1.850	-0.006	-0.445	-0.403
4	A	17	TYR	0	-0.003	0.005	7.252	0.065	0.065	0.000	0.000	0.000
5	A	18	ILE	0	0.016	0.007	9.328	0.117	0.117	0.000	0.000	0.000
6	A	19	ASN	0	-0.065	-0.025	12.975	0.019	0.019	0.000	0.000	0.000
7	A	20	PHE	0	0.049	0.013	16.073	0.014	0.014	0.000	0.000	0.000
8	A	21	LYS	1	0.951	0.966	19.724	0.068	0.068	0.000	0.000	0.000
9	A	22	SER	0	0.005	0.007	22.733	0.000	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.934	-0.958	26.051	-0.041	-0.041	0.000	0.000	0.000
11	A	24	PRO	0	-0.040	-0.012	28.088	0.002	0.002	0.000	0.000	0.000
12	A	25	GLN	0	0.038	0.022	31.723	0.000	0.000	0.000	0.000	0.000
13	A	26	ALA	0	-0.005	-0.021	34.564	0.001	0.001	0.000	0.000	0.000
14	A	27	ALA	0	-0.021	-0.013	38.287	-0.001	-0.001	0.000	0.000	0.000
15	A	28	GLY	0	0.060	0.048	41.817	0.001	0.001	0.000	0.000	0.000
16	A	29	THR	0	-0.018	-0.016	44.016	-0.001	-0.001	0.000	0.000	0.000
17	A	30	LEU	0	0.035	0.024	46.082	0.000	0.000	0.000	0.000	0.000
18	A	31	GLY	0	-0.006	0.004	49.450	0.001	0.001	0.000	0.000	0.000
19	A	32	GLU	-1	-0.986	-0.980	49.913	-0.011	-0.011	0.000	0.000	0.000
20	A	33	ARG	1	0.807	0.885	52.740	0.011	0.011	0.000	0.000	0.000
21	A	34	GLY	0	-0.003	0.003	55.975	0.000	0.000	0.000	0.000	0.000
22	A	35	ILE	0	0.043	0.028	54.911	0.001	0.001	0.000	0.000	0.000
23	A	36	VAL	0	0.012	0.008	59.378	0.000	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.006	0.025	62.801	0.000	0.000	0.000	0.000	0.000
25	A	38	MET	0	-0.004	-0.014	64.669	0.000	0.000	0.000	0.000	0.000
26	A	39	PRO	0	-0.039	0.008	68.302	0.000	0.000	0.000	0.000	0.000
27	A	40	LEU	0	0.027	-0.012	70.449	0.000	0.000	0.000	0.000	0.000
28	A	41	ILE	0	-0.008	0.008	72.987	0.000	0.000	0.000	0.000	0.000
29	A	42	LEU	0	0.005	0.004	70.838	0.000	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.022	-0.019	75.388	0.000	0.000	0.000	0.000	0.000
31	A	44	TRP	0	0.008	-0.010	71.365	0.000	0.000	0.000	0.000	0.000
32	A	45	GLY	0	0.052	0.040	69.862	0.000	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.959	-0.976	64.298	-0.001	-0.001	0.000	0.000	0.000
34	A	47	PRO	0	-0.039	-0.021	68.399	0.000	0.000	0.000	0.000	0.000
35	A	48	GLY	0	-0.011	-0.005	68.453	0.000	0.000	0.000	0.000	0.000
36	A	49	LYS	1	0.932	0.962	61.978	0.002	0.002	0.000	0.000	0.000
37	A	50	MET	0	-0.046	0.002	61.179	0.000	0.000	0.000	0.000	0.000
38	A	51	ILE	0	0.000	0.005	61.374	0.000	0.000	0.000	0.000	0.000
39	A	52	THR	0	-0.028	-0.007	56.940	-0.001	-0.001	0.000	0.000	0.000
40	A	53	ILE	0	-0.064	-0.037	60.255	0.001	0.001	0.000	0.000	0.000
41	A	54	GLU	-1	-0.802	-0.885	56.058	-0.005	-0.005	0.000	0.000	0.000
42	A	55	ALA	0	0.003	-0.005	59.311	0.000	0.000	0.000	0.000	0.000
43	A	56	GLY	0	-0.054	-0.029	60.033	0.000	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.866	-0.923	59.141	-0.001	-0.001	0.000	0.000	0.000
45	A	58	ASP	-1	-0.883	-0.944	61.815	0.001	0.001	0.000	0.000	0.000
46	A	59	VAL	0	-0.029	-0.031	64.048	0.000	0.000	0.000	0.000	0.000
47	A	60	PHE	0	-0.003	0.014	66.434	0.000	0.000	0.000	0.000	0.000
48	A	61	PRO	0	-0.016	-0.011	64.433	0.000	0.000	0.000	0.000	0.000
49	A	62	LYS	1	0.898	0.952	59.673	0.001	0.001	0.000	0.000	0.000
50	A	63	LEU	0	-0.011	-0.029	66.386	0.000	0.000	0.000	0.000	0.000
51	A	64	GLY	0	-0.007	0.023	69.675	0.000	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.022	-0.004	71.513	0.000	0.000	0.000	0.000	0.000
53	A	66	SER	0	0.054	0.011	71.065	0.000	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.018	0.008	67.872	0.000	0.000	0.000	0.000	0.000
55	A	68	MET	0	-0.043	-0.032	70.806	0.000	0.000	0.000	0.000	0.000
56	A	69	ASP	-1	-0.811	-0.874	74.127	0.000	0.000	0.000	0.000	0.000
57	A	70	ALA	0	0.003	-0.015	75.799	0.000	0.000	0.000	0.000	0.000
58	A	71	GLN	0	0.013	0.001	76.616	0.000	0.000	0.000	0.000	0.000
59	A	72	LEU	0	-0.020	-0.003	70.499	0.000	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.927	0.978	72.473	0.002	0.002	0.000	0.000	0.000
61	A	74	LEU	0	0.014	-0.014	72.802	0.000	0.000	0.000	0.000	0.000
62	A	75	ILE	0	0.015	0.014	67.335	0.000	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.006	0.002	68.312	0.000	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.790	-0.881	69.145	-0.004	-0.004	0.000	0.000	0.000
65	A	78	ALA	0	0.002	0.002	67.039	0.000	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.016	-0.022	62.707	0.000	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.742	0.873	64.952	0.004	0.004	0.000	0.000	0.000
68	A	81	ARG	1	0.773	0.873	64.344	0.006	0.006	0.000	0.000	0.000
69	A	82	ALA	0	-0.039	-0.004	61.856	-0.001	-0.001	0.000	0.000	0.000
70	A	83	LYS	1	0.861	0.928	57.027	0.007	0.007	0.000	0.000	0.000
71	A	84	THR	0	0.032	0.002	56.948	0.000	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.025	-0.007	59.502	-0.001	-0.001	0.000	0.000	0.000
73	A	86	LEU	0	-0.032	-0.010	58.428	0.000	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.033	0.006	62.452	0.000	0.000	0.000	0.000	0.000
75	A	88	TYR	0	0.036	0.020	65.339	0.000	0.000	0.000	0.000	0.000
76	A	89	ARG	1	0.790	0.905	67.587	0.001	0.001	0.000	0.000	0.000
77	A	90	LEU	0	-0.022	-0.023	70.709	0.000	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.022	-0.015	73.084	0.000	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.041	0.000	74.122	0.000	0.000	0.000	0.000	0.000
80	A	93	GLY	0	-0.011	0.004	75.082	0.000	0.000	0.000	0.000	0.000
81	A	94	THR	0	-0.041	-0.021	78.426	0.000	0.000	0.000	0.000	0.000
82	A	95	LYS	1	0.932	0.962	73.082	0.000	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.033	0.044	79.215	0.000	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.004	-0.019	80.341	0.000	0.000	0.000	0.000	0.000
85	A	98	VAL	0	0.035	0.030	82.504	0.000	0.000	0.000	0.000	0.000
86	A	99	THR	0	0.007	0.005	83.713	0.000	0.000	0.000	0.000	0.000
87	A	100	VAL	0	-0.006	0.008	85.486	0.000	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.010	0.006	86.166	0.000	0.000	0.000	0.000	0.000
89	A	102	ASN	0	-0.067	-0.039	84.483	0.000	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.001	0.010	79.197	0.000	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.024	-0.012	80.705	0.000	0.000	0.000	0.000	0.000
92	A	105	VAL	0	0.015	0.008	78.142	0.000	0.000	0.000	0.000	0.000
93	A	106	THR	0	-0.019	-0.020	77.291	0.000	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.031	0.022	76.329	0.000	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.937	0.975	66.120	-0.002	-0.002	0.000	0.000	0.000
96	A	109	TRP	0	-0.031	-0.021	67.068	0.000	0.000	0.000	0.000	0.000
97	A	110	GLY	0	0.018	0.005	73.654	0.000	0.000	0.000	0.000	0.000
98	A	111	GLY	0	0.046	0.001	76.111	0.000	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.047	-0.030	78.662	0.000	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.779	0.896	75.572	0.000	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.017	-0.002	78.720	0.000	0.000	0.000	0.000	0.000
102	A	115	ASN	0	-0.058	-0.046	79.517	0.000	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.849	-0.890	80.148	0.000	0.000	0.000	0.000	0.000
104	A	117	ILE	0	-0.039	-0.012	76.989	0.000	0.000	0.000	0.000	0.000
105	A	118	THR	0	-0.050	-0.035	80.698	0.000	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.024	0.008	80.423	0.000	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.003	0.003	81.867	0.000	0.000	0.000	0.000	0.000
108	A	121	ILE	0	-0.040	-0.010	82.058	0.000	0.000	0.000	0.000	0.000
109	A	122	GLN	0	0.012	0.002	83.517	0.000	0.000	0.000	0.000	0.000
110	A	123	GLU	-1	-0.922	-0.954	83.712	0.005	0.005	0.000	0.000	0.000
111	A	124	ASN	0	-0.066	-0.035	79.377	0.000	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.028	-0.025	83.044	0.000	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.982	-0.984	80.472	0.006	0.006	0.000	0.000	0.000
114	A	127	ASP	-1	-0.868	-0.931	80.491	0.007	0.007	0.000	0.000	0.000
115	A	128	GLU	-1	-0.847	-0.918	82.743	0.006	0.006	0.000	0.000	0.000
116	A	129	THR	0	-0.182	-0.101	82.183	0.000	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.835	0.920	76.542	-0.007	-0.007	0.000	0.000	0.000
118	A	131	PHE	0	0.011	0.006	80.490	0.000	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.847	-0.917	79.151	0.005	0.005	0.000	0.000	0.000
120	A	133	VAL	0	-0.035	-0.030	77.773	0.000	0.000	0.000	0.000	0.000
121	A	134	SER	0	0.008	-0.007	77.389	0.000	0.000	0.000	0.000	0.000
122	A	135	THR	0	-0.044	-0.021	75.815	0.000	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.028	-0.024	77.333	0.000	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.018	0.005	75.815	0.000	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.826	-0.900	78.973	0.001	0.001	0.000	0.000	0.000
126	A	139	GLY	0	-0.067	-0.034	81.643	0.000	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.011	-0.001	77.825	0.000	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.864	-0.939	76.476	0.004	0.004	0.000	0.000	0.000
129	A	142	LEU	0	-0.050	-0.026	72.906	0.000	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.850	-0.933	71.556	0.004	0.004	0.000	0.000	0.000
131	A	144	LYS	1	0.945	0.982	73.347	-0.005	-0.005	0.000	0.000	0.000
132	A	145	GLN	0	-0.065	-0.037	72.166	0.001	0.001	0.000	0.000	0.000
133	A	146	THR	0	-0.016	-0.008	74.553	0.000	0.000	0.000	0.000	0.000
134	A	147	VAL	0	-0.056	-0.020	74.437	0.000	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.015	-0.002	76.919	0.000	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.891	-0.957	77.602	0.005	0.005	0.000	0.000	0.000
137	A	150	ILE	0	0.009	-0.009	77.863	0.000	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.046	-0.010	75.016	0.000	0.000	0.000	0.000	0.000
139	A	152	GLY	0	-0.043	-0.014	73.314	0.000	0.000	0.000	0.000	0.000
140	A	153	LEU	0	-0.030	-0.003	72.848	0.000	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.004	0.005	68.837	0.000	0.000	0.000	0.000	0.000
142	A	155	ALA	0	-0.049	-0.023	69.368	0.000	0.000	0.000	0.000	0.000
143	A	156	ASN	0	0.069	0.063	69.263	0.000	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.972	-0.993	66.669	0.003	0.003	0.000	0.000	0.000
145	A	158	TRP	0	-0.033	-0.025	69.371	-0.001	-0.001	0.000	0.000	0.000
146	A	159	VAL	0	-0.017	-0.022	73.031	0.000	0.000	0.000	0.000	0.000
147	A	160	ILE	0	-0.039	-0.018	70.574	0.000	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.036	0.018	73.929	0.000	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.044	-0.022	75.456	0.000	0.000	0.000	0.000	0.000
150	A	163	GLY	0	0.073	0.035	77.971	0.000	0.000	0.000	0.000	0.000
151	A	164	THR	0	-0.054	-0.040	79.014	0.000	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.032	0.021	80.995	0.000	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.027	0.004	81.891	0.000	0.000	0.000	0.000	0.000
154	A	167	LEU	0	0.030	0.018	79.862	0.000	0.000	0.000	0.000	0.000
155	A	168	THR	0	-0.054	-0.028	84.290	0.000	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.821	-0.900	86.415	0.004	0.004	0.000	0.000	0.000
157	A	170	THR	0	-0.073	-0.053	85.998	0.000	0.000	0.000	0.000	0.000
158	A	171	ALA	0	0.064	0.033	87.163	0.000	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.014	-0.001	86.771	0.000	0.000	0.000	0.000	0.000
160	A	173	ALA	0	-0.067	-0.017	85.882	0.000	0.000	0.000	0.000	0.000
161	A	174	PRO	0	0.020	-0.002	84.950	0.000	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.042	0.000	79.659	0.000	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.012	-0.013	84.017	0.000	0.000	0.000	0.000	0.000
164	A	177	ASN	0	-0.035	-0.029	84.789	0.000	0.000	0.000	0.000	0.000
165	A	178	GLY	0	0.030	0.029	82.287	0.000	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.045	-0.030	81.625	0.000	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.728	-0.833	79.576	-0.001	-0.001	0.000	0.000	0.000
168	A	181	GLY	0	-0.031	-0.010	80.003	0.000	0.000	0.000	0.000	0.000
169	A	182	ALA	0	0.003	-0.001	82.406	0.000	0.000	0.000	0.000	0.000
170	A	183	VAL	0	0.011	0.010	76.598	0.000	0.000	0.000	0.000	0.000
171	A	184	THR	0	0.017	0.010	77.176	0.000	0.000	0.000	0.000	0.000
172	A	185	ASN	0	0.084	0.014	77.416	0.000	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.003	0.000	73.219	0.000	0.000	0.000	0.000	0.000
174	A	187	ALA	0	0.018	0.016	73.524	0.000	0.000	0.000	0.000	0.000
175	A	188	TYR	0	0.008	-0.017	71.968	0.000	0.000	0.000	0.000	0.000
176	A	189	ILE	0	-0.038	-0.006	70.933	0.000	0.000	0.000	0.000	0.000
177	A	190	ASP	-1	-0.880	-0.950	69.005	-0.005	-0.005	0.000	0.000	0.000
178	A	191	TYR	0	-0.027	-0.050	65.945	0.000	0.000	0.000	0.000	0.000
179	A	192	LEU	0	-0.029	-0.017	66.113	0.000	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.020	0.017	65.022	0.000	0.000	0.000	0.000	0.000
181	A	194	ALA	0	-0.015	-0.008	62.751	0.000	0.000	0.000	0.000	0.000
182	A	195	VAL	0	0.005	-0.010	61.397	0.000	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.880	-0.940	60.755	-0.010	-0.010	0.000	0.000	0.000
184	A	197	ILE	0	-0.036	-0.004	56.545	-0.001	-0.001	0.000	0.000	0.000
185	A	198	PHE	0	-0.020	-0.005	56.318	0.000	0.000	0.000	0.000	0.000
186	A	199	ASP	-1	-0.914	-0.937	52.665	-0.012	-0.012	0.000	0.000	0.000
187	A	200	PHE	0	-0.021	-0.041	56.084	0.001	0.001	0.000	0.000	0.000
188	A	201	ASN	0	-0.021	-0.001	56.921	0.000	0.000	0.000	0.000	0.000
189	A	202	THR	0	-0.032	-0.037	60.441	0.000	0.000	0.000	0.000	0.000
190	A	203	ILE	0	0.032	0.027	64.128	0.000	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.012	0.010	66.831	0.000	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.008	-0.006	70.136	0.000	0.000	0.000	0.000	0.000
193	A	206	PRO	0	-0.016	0.006	72.807	0.000	0.000	0.000	0.000	0.000
194	A	207	SER	0	-0.020	-0.026	75.795	0.000	0.000	0.000	0.000	0.000
195	A	208	THR	0	0.032	0.008	78.558	0.000	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.884	-0.948	79.820	-0.005	-0.005	0.000	0.000	0.000
197	A	210	ASP	-1	-0.836	-0.939	79.985	-0.006	-0.006	0.000	0.000	0.000
198	A	211	ALA	0	-0.036	-0.011	80.353	0.000	0.000	0.000	0.000	0.000
199	A	212	LEU	0	-0.043	-0.016	75.670	0.000	0.000	0.000	0.000	0.000
200	A	213	LYS	1	0.834	0.941	75.592	0.005	0.005	0.000	0.000	0.000
201	A	214	ALA	0	0.004	0.024	75.547	0.000	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.013	-0.006	72.841	0.000	0.000	0.000	0.000	0.000
203	A	216	PHE	0	0.032	-0.003	70.539	0.000	0.000	0.000	0.000	0.000
204	A	217	THR	0	-0.007	-0.010	70.673	0.000	0.000	0.000	0.000	0.000
205	A	218	ALA	0	-0.042	-0.022	71.130	0.000	0.000	0.000	0.000	0.000
206	A	219	PHE	0	-0.019	-0.011	64.421	0.000	0.000	0.000	0.000	0.000
207	A	220	ALA	0	0.030	0.006	66.602	0.000	0.000	0.000	0.000	0.000
208	A	221	LYS	1	0.929	0.960	66.076	0.009	0.009	0.000	0.000	0.000
209	A	222	ARG	1	0.885	0.976	64.088	0.009	0.009	0.000	0.000	0.000
210	A	223	LEU	0	0.019	0.003	61.808	-0.001	-0.001	0.000	0.000	0.000
211	A	224	ARG	1	0.743	0.866	61.565	0.011	0.011	0.000	0.000	0.000
212	A	225	ASP	-1	-0.899	-0.939	61.837	-0.014	-0.014	0.000	0.000	0.000
213	A	226	ASP	-1	-0.927	-0.946	63.175	-0.013	-0.013	0.000	0.000	0.000
214	A	227	GLU	-1	-0.945	-0.967	59.565	-0.013	-0.013	0.000	0.000	0.000
215	A	228	GLY	0	-0.071	-0.017	57.683	-0.001	-0.001	0.000	0.000	0.000
216	A	229	LYS	1	0.823	0.904	57.065	0.010	0.010	0.000	0.000	0.000
217	A	230	LYS	1	0.828	0.915	58.280	0.015	0.015	0.000	0.000	0.000
218	A	231	ILE	0	0.024	0.027	59.650	0.000	0.000	0.000	0.000	0.000
219	A	232	GLN	0	-0.054	-0.042	62.306	0.000	0.000	0.000	0.000	0.000
220	A	233	VAL	0	-0.007	0.011	65.835	0.000	0.000	0.000	0.000	0.000
221	A	234	VAL	0	-0.010	-0.006	68.757	0.000	0.000	0.000	0.000	0.000
222	A	235	LEU	0	-0.001	-0.010	71.331	0.000	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.788	-0.889	74.907	-0.005	-0.005	0.000	0.000	0.000
224	A	237	ASN	0	-0.105	-0.077	78.339	0.000	0.000	0.000	0.000	0.000
225	A	238	TYR	0	0.025	-0.004	77.081	0.000	0.000	0.000	0.000	0.000
226	A	239	PRO	0	0.069	0.023	78.079	0.000	0.000	0.000	0.000	0.000
227	A	240	ALA	0	-0.023	-0.011	78.896	0.000	0.000	0.000	0.000	0.000
228	A	241	ALA	0	-0.030	-0.011	74.649	0.000	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.778	-0.834	75.596	-0.010	-0.010	0.000	0.000	0.000
230	A	243	TYR	0	-0.056	-0.062	66.853	0.000	0.000	0.000	0.000	0.000
231	A	244	GLU	-1	-0.773	-0.888	66.777	-0.012	-0.012	0.000	0.000	0.000
232	A	245	GLY	0	-0.033	-0.018	67.163	0.000	0.000	0.000	0.000	0.000
233	A	246	VAL	0	-0.015	-0.009	68.088	0.000	0.000	0.000	0.000	0.000
234	A	247	ILE	0	0.008	0.018	68.250	0.000	0.000	0.000	0.000	0.000
235	A	248	SER	0	0.034	0.028	72.325	0.000	0.000	0.000	0.000	0.000
236	A	249	VAL	0	0.009	0.006	74.683	0.000	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.830	0.920	77.132	0.006	0.006	0.000	0.000	0.000
238	A	251	ASN	0	-0.039	-0.033	80.428	0.000	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.033	0.010	79.709	0.000	0.000	0.000	0.000	0.000
240	A	253	VAL	0	-0.046	-0.015	77.493	0.000	0.000	0.000	0.000	0.000
241	A	254	VAL	0	-0.013	0.003	80.745	0.000	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.009	-0.002	76.946	0.000	0.000	0.000	0.000	0.000
243	A	256	ALA	0	0.019	0.006	78.750	0.000	0.000	0.000	0.000	0.000
244	A	257	ASP	-1	-0.846	-0.896	79.716	-0.002	-0.002	0.000	0.000	0.000
245	A	258	GLY	0	-0.027	-0.012	81.590	0.000	0.000	0.000	0.000	0.000
246	A	259	THR	0	-0.059	-0.056	80.017	0.000	0.000	0.000	0.000	0.000
247	A	260	ILE	0	-0.033	-0.004	82.148	0.000	0.000	0.000	0.000	0.000
248	A	261	LEU	0	-0.029	-0.010	76.753	0.000	0.000	0.000	0.000	0.000
249	A	262	THR	0	0.033	-0.001	80.875	0.000	0.000	0.000	0.000	0.000
250	A	263	ALA	0	0.047	0.021	79.559	0.000	0.000	0.000	0.000	0.000
251	A	264	ALA	0	0.035	0.007	77.862	0.000	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.027	0.019	76.576	0.000	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.025	0.020	75.261	0.000	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.039	-0.024	73.098	0.000	0.000	0.000	0.000	0.000
255	A	268	ALA	0	0.032	0.019	70.781	0.000	0.000	0.000	0.000	0.000
256	A	269	TRP	0	-0.002	-0.004	69.427	0.000	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.007	0.008	69.098	0.000	0.000	0.000	0.000	0.000
258	A	271	ALA	0	0.015	0.018	67.400	-0.001	-0.001	0.000	0.000	0.000
259	A	272	GLY	0	0.054	0.037	65.112	0.000	0.000	0.000	0.000	0.000
260	A	273	ALA	0	0.009	-0.018	64.323	0.000	0.000	0.000	0.000	0.000
261	A	274	THR	0	-0.043	-0.027	64.481	-0.001	-0.001	0.000	0.000	0.000
262	A	275	ALA	0	-0.017	-0.004	61.373	-0.001	-0.001	0.000	0.000	0.000
263	A	276	GLY	0	-0.001	-0.003	60.215	0.000	0.000	0.000	0.000	0.000
264	A	277	ALA	0	-0.040	0.008	60.257	0.000	0.000	0.000	0.000	0.000
265	A	278	ARG	1	0.932	0.965	56.319	0.009	0.009	0.000	0.000	0.000
266	A	279	VAL	0	0.012	-0.008	55.351	0.000	0.000	0.000	0.000	0.000
267	A	280	ASN	0	0.013	0.004	57.160	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.860	-0.934	59.730	-0.009	-0.009	0.000	0.000	0.000
269	A	282	SER	0	-0.019	-0.004	62.627	0.000	0.000	0.000	0.000	0.000
270	A	283	LEU	0	0.017	-0.014	66.233	0.000	0.000	0.000	0.000	0.000
271	A	284	THR	0	-0.034	-0.024	68.728	0.000	0.000	0.000	0.000	0.000
272	A	285	TYR	0	-0.013	-0.014	71.166	0.000	0.000	0.000	0.000	0.000
273	A	286	GLN	0	0.015	0.044	65.744	0.001	0.001	0.000	0.000	0.000
274	A	287	GLY	0	0.016	-0.001	71.442	0.000	0.000	0.000	0.000	0.000
275	A	288	TYR	0	-0.057	-0.054	71.953	0.000	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.779	-0.873	69.284	-0.005	-0.005	0.000	0.000	0.000
277	A	290	GLU	-1	-0.865	-0.924	72.337	-0.003	-0.003	0.000	0.000	0.000
278	A	291	ALA	0	-0.020	-0.002	75.230	0.000	0.000	0.000	0.000	0.000
279	A	292	VAL	0	-0.009	-0.016	77.923	0.000	0.000	0.000	0.000	0.000
280	A	293	ASP	-1	-0.833	-0.901	80.905	-0.004	-0.004	0.000	0.000	0.000
281	A	294	VAL	0	-0.049	-0.024	80.657	0.000	0.000	0.000	0.000	0.000
282	A	295	ALA	0	-0.034	0.014	82.996	0.000	0.000	0.000	0.000	0.000
283	A	296	PRO	0	0.011	-0.015	84.221	0.000	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.922	0.940	85.407	0.004	0.004	0.000	0.000	0.000
285	A	298	TYR	0	0.038	0.013	83.534	0.000	0.000	0.000	0.000	0.000
286	A	299	THR	0	0.000	-0.013	87.951	0.000	0.000	0.000	0.000	0.000
287	A	300	ASN	0	0.077	0.022	86.589	0.000	0.000	0.000	0.000	0.000
288	A	301	ALA	0	0.000	-0.002	87.068	0.000	0.000	0.000	0.000	0.000
289	A	302	GLN	0	0.014	0.011	88.095	0.000	0.000	0.000	0.000	0.000
290	A	303	ILE	0	0.050	0.040	82.222	0.000	0.000	0.000	0.000	0.000
291	A	304	ILE	0	0.022	0.012	83.175	0.000	0.000	0.000	0.000	0.000
292	A	305	ALA	0	-0.029	-0.016	83.705	0.000	0.000	0.000	0.000	0.000
293	A	306	ALA	0	0.021	0.012	82.439	0.000	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.008	-0.002	77.913	0.000	0.000	0.000	0.000	0.000
295	A	308	GLN	0	-0.073	-0.025	79.351	0.000	0.000	0.000	0.000	0.000
296	A	309	ALA	0	-0.038	-0.016	81.103	0.000	0.000	0.000	0.000	0.000
297	A	310	GLY	0	0.014	0.007	77.339	0.000	0.000	0.000	0.000	0.000
298	A	311	GLU	-1	-0.880	-0.944	76.921	-0.006	-0.006	0.000	0.000	0.000
299	A	312	PHE	0	-0.006	0.009	71.096	0.000	0.000	0.000	0.000	0.000
300	A	313	LEU	0	-0.010	-0.014	76.315	0.000	0.000	0.000	0.000	0.000
301	A	314	PHE	0	0.009	-0.003	74.393	0.000	0.000	0.000	0.000	0.000
302	A	315	THR	0	-0.014	-0.043	79.056	0.000	0.000	0.000	0.000	0.000
303	A	316	ALA	0	-0.030	-0.007	80.322	0.000	0.000	0.000	0.000	0.000
304	A	317	SER	0	-0.052	-0.036	80.184	0.000	0.000	0.000	0.000	0.000
305	A	318	ASP	-1	-0.922	-0.961	79.755	-0.004	-0.004	0.000	0.000	0.000
306	A	319	ASN	0	-0.040	-0.013	80.759	0.000	0.000	0.000	0.000	0.000
307	A	320	GLN	0	0.023	0.028	74.907	0.000	0.000	0.000	0.000	0.000
308	A	321	ALA	0	0.011	0.014	77.725	0.000	0.000	0.000	0.000	0.000
309	A	322	LEU	0	0.008	-0.004	75.425	0.000	0.000	0.000	0.000	0.000
310	A	323	VAL	0	-0.021	0.014	72.046	0.000	0.000	0.000	0.000	0.000
311	A	324	GLU	-1	-0.864	-0.910	75.117	-0.007	-0.007	0.000	0.000	0.000
312	A	325	GLN	0	0.003	-0.030	74.167	0.000	0.000	0.000	0.000	0.000
313	A	326	ASP	-1	-0.782	-0.862	67.856	-0.009	-0.009	0.000	0.000	0.000
314	A	327	ILE	0	-0.042	-0.029	70.386	-0.001	-0.001	0.000	0.000	0.000
315	A	328	ASN	0	-0.029	-0.024	68.782	0.000	0.000	0.000	0.000	0.000
316	A	329	THR	0	-0.011	-0.020	72.122	0.000	0.000	0.000	0.000	0.000
317	A	330	LEU	0	-0.088	-0.008	70.725	0.000	0.000	0.000	0.000	0.000
318	A	331	THR	0	-0.016	-0.021	74.093	0.000	0.000	0.000	0.000	0.000
319	A	332	SER	0	-0.088	-0.090	76.737	0.000	0.000	0.000	0.000	0.000
320	A	333	PHE	0	-0.062	-0.023	73.375	0.000	0.000	0.000	0.000	0.000
321	A	334	THR	0	-0.022	-0.018	72.383	0.000	0.000	0.000	0.000	0.000
322	A	335	ALA	0	-0.033	-0.027	72.401	0.000	0.000	0.000	0.000	0.000
323	A	336	ASP	-1	-0.903	-0.948	68.184	-0.015	-0.015	0.000	0.000	0.000
324	A	337	LYS	1	0.826	0.924	67.869	0.012	0.012	0.000	0.000	0.000
325	A	338	GLY	0	0.089	0.045	69.723	0.001	0.001	0.000	0.000	0.000
326	A	339	LYS	1	0.994	0.978	71.051	0.011	0.011	0.000	0.000	0.000
327	A	340	GLN	0	-0.056	-0.028	66.860	0.001	0.001	0.000	0.000	0.000
328	A	341	PHE	0	0.026	0.004	64.473	0.000	0.000	0.000	0.000	0.000
329	A	342	ALA	0	0.053	0.043	68.449	0.000	0.000	0.000	0.000	0.000
330	A	343	LYS	1	0.881	0.956	68.016	0.012	0.012	0.000	0.000	0.000
331	A	344	ASN	0	0.073	0.009	66.617	-0.001	-0.001	0.000	0.000	0.000
332	A	345	ARG	1	0.899	0.972	62.465	0.012	0.012	0.000	0.000	0.000
333	A	346	VAL	0	-0.006	0.002	62.455	-0.001	-0.001	0.000	0.000	0.000
334	A	347	ILE	0	0.000	0.004	62.266	-0.001	-0.001	0.000	0.000	0.000
335	A	348	ARG	1	0.780	0.891	60.018	0.010	0.010	0.000	0.000	0.000
336	A	349	VAL	0	0.006	0.007	57.066	-0.001	-0.001	0.000	0.000	0.000
337	A	350	LEU	0	-0.031	-0.016	57.239	-0.001	-0.001	0.000	0.000	0.000
338	A	351	ASP	-1	-0.756	-0.884	57.809	-0.014	-0.014	0.000	0.000	0.000
339	A	352	GLY	0	-0.014	-0.004	55.152	0.000	0.000	0.000	0.000	0.000
340	A	353	ILE	0	0.025	0.018	53.332	-0.001	-0.001	0.000	0.000	0.000
341	A	354	ASN	0	-0.074	-0.037	52.997	-0.001	-0.001	0.000	0.000	0.000
342	A	355	ASN	0	0.039	0.005	53.215	-0.001	-0.001	0.000	0.000	0.000
343	A	356	ASP	-1	-0.770	-0.855	49.478	-0.018	-0.018	0.000	0.000	0.000
344	A	357	PHE	0	-0.003	0.000	48.739	-0.001	-0.001	0.000	0.000	0.000
345	A	358	VAL	0	0.028	0.030	48.467	-0.001	-0.001	0.000	0.000	0.000
346	A	359	ARG	1	0.822	0.911	45.614	0.019	0.019	0.000	0.000	0.000
347	A	360	ILE	0	-0.009	-0.025	43.472	-0.001	-0.001	0.000	0.000	0.000
348	A	361	PHE	0	0.014	-0.015	43.631	-0.002	-0.002	0.000	0.000	0.000
349	A	362	SER	0	0.012	-0.009	44.204	-0.002	-0.002	0.000	0.000	0.000
350	A	363	LYS	1	0.899	0.961	41.226	0.021	0.021	0.000	0.000	0.000
351	A	364	PHE	0	-0.057	-0.030	38.574	-0.001	-0.001	0.000	0.000	0.000
352	A	365	TYR	0	0.039	0.017	39.197	-0.003	-0.003	0.000	0.000	0.000
353	A	366	ILE	0	-0.013	-0.008	41.413	-0.001	-0.001	0.000	0.000	0.000
354	A	367	GLY	0	-0.011	0.004	40.157	0.000	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.881	0.933	34.485	0.039	0.039	0.000	0.000	0.000
356	A	369	VAL	0	0.015	0.030	37.537	-0.004	-0.004	0.000	0.000	0.000
357	A	370	SER	0	-0.026	-0.025	39.619	0.000	0.000	0.000	0.000	0.000
358	A	371	ASN	0	-0.011	-0.027	41.429	-0.001	-0.001	0.000	0.000	0.000
359	A	372	ASN	0	0.091	0.045	38.715	0.002	0.002	0.000	0.000	0.000
360	A	373	ALA	0	-0.017	0.004	41.327	0.001	0.001	0.000	0.000	0.000
361	A	374	ASP	-1	-0.873	-0.937	37.353	-0.061	-0.061	0.000	0.000	0.000
362	A	375	GLY	0	0.009	0.016	39.519	0.001	0.001	0.000	0.000	0.000
363	A	376	ARG	1	0.851	0.883	40.557	0.042	0.042	0.000	0.000	0.000
364	A	377	ASN	0	0.007	0.007	40.848	0.005	0.005	0.000	0.000	0.000
365	A	378	LEU	0	0.016	0.013	36.702	0.001	0.001	0.000	0.000	0.000
366	A	379	LEU	0	0.009	0.010	40.442	0.002	0.002	0.000	0.000	0.000
367	A	380	LYS	1	0.945	0.969	43.475	0.037	0.037	0.000	0.000	0.000
368	A	381	SER	0	-0.019	-0.009	40.872	0.002	0.002	0.000	0.000	0.000
369	A	382	GLU	-1	-0.920	-0.960	39.885	-0.037	-0.037	0.000	0.000	0.000
370	A	383	CYS	0	-0.054	-0.019	43.321	0.003	0.003	0.000	0.000	0.000
371	A	384	ILE	0	-0.013	0.010	45.861	0.002	0.002	0.000	0.000	0.000
372	A	385	ASN	0	0.002	-0.002	41.513	0.002	0.002	0.000	0.000	0.000
373	A	386	TYR	0	-0.061	-0.051	45.536	0.001	0.001	0.000	0.000	0.000
374	A	387	MET	0	-0.016	-0.022	47.727	0.002	0.002	0.000	0.000	0.000
375	A	388	ASN	0	-0.005	-0.017	46.781	0.002	0.002	0.000	0.000	0.000
376	A	389	THR	0	0.030	0.028	47.086	0.001	0.001	0.000	0.000	0.000
377	A	390	LEU	0	-0.016	-0.015	49.414	0.001	0.001	0.000	0.000	0.000
378	A	391	GLN	0	-0.019	-0.002	52.688	0.002	0.002	0.000	0.000	0.000
379	A	392	ASP	-1	-0.895	-0.936	49.046	-0.021	-0.021	0.000	0.000	0.000
380	A	393	ILE	0	-0.111	-0.037	51.872	0.001	0.001	0.000	0.000	0.000
381	A	394	ASP	-1	-0.900	-0.944	54.398	-0.014	-0.014	0.000	0.000	0.000
382	A	395	ALA	0	-0.026	-0.025	56.012	0.001	0.001	0.000	0.000	0.000
383	A	396	ILE	0	-0.085	-0.043	54.268	0.000	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.888	0.955	57.688	0.015	0.015	0.000	0.000	0.000
385	A	398	ASN	0	-0.085	-0.053	58.534	0.000	0.000	0.000	0.000	0.000
386	A	399	PHE	0	0.025	0.019	50.345	0.000	0.000	0.000	0.000	0.000
387	A	400	ASP	-1	-0.814	-0.920	53.028	-0.027	-0.027	0.000	0.000	0.000
388	A	401	GLY	0	0.026	0.000	49.641	0.000	0.000	0.000	0.000	0.000
389	A	402	GLN	0	-0.099	-0.053	49.153	-0.002	-0.002	0.000	0.000	0.000
390	A	403	THR	0	-0.088	-0.068	50.973	0.000	0.000	0.000	0.000	0.000
391	A	404	ASP	-1	-0.894	-0.907	53.846	-0.023	-0.023	0.000	0.000	0.000
392	A	405	LEU	0	0.019	0.001	48.978	0.001	0.001	0.000	0.000	0.000
393	A	406	THR	0	-0.091	-0.035	50.373	-0.002	-0.002	0.000	0.000	0.000
394	A	407	VAL	0	0.061	0.014	46.834	0.001	0.001	0.000	0.000	0.000
395	A	408	GLN	0	0.008	0.013	48.923	-0.002	-0.002	0.000	0.000	0.000
396	A	409	SER	0	0.011	0.021	48.626	0.000	0.000	0.000	0.000	0.000
397	A	410	GLY	0	-0.046	-0.038	50.221	0.001	0.001	0.000	0.000	0.000
398	A	411	ASN	0	-0.027	-0.017	52.859	-0.001	-0.001	0.000	0.000	0.000
399	A	412	ASP	-1	-0.931	-0.956	52.455	-0.026	-0.026	0.000	0.000	0.000
400	A	413	VAL	0	0.032	0.007	47.141	-0.001	-0.001	0.000	0.000	0.000
401	A	414	ASP	-1	-0.914	-0.944	47.060	-0.032	-0.032	0.000	0.000	0.000
402	A	415	ALA	0	0.001	0.006	48.155	0.001	0.001	0.000	0.000	0.000
403	A	416	VAL	0	-0.029	-0.016	46.221	-0.001	-0.001	0.000	0.000	0.000
404	A	417	TYR	0	-0.018	-0.015	49.636	0.002	0.002	0.000	0.000	0.000
405	A	418	ILE	0	0.009	-0.001	48.422	-0.001	-0.001	0.000	0.000	0.000
406	A	419	GLU	-1	-0.863	-0.885	52.158	-0.022	-0.022	0.000	0.000	0.000
407	A	420	ALA	0	0.020	-0.003	53.579	-0.001	-0.001	0.000	0.000	0.000
408	A	421	TYR	0	-0.026	-0.007	55.434	0.001	0.001	0.000	0.000	0.000
409	A	422	ALA	0	0.065	0.032	56.891	-0.001	-0.001	0.000	0.000	0.000
410	A	423	TRP	0	-0.009	-0.016	58.313	0.001	0.001	0.000	0.000	0.000
411	A	424	PRO	0	0.034	0.026	60.487	0.000	0.000	0.000	0.000	0.000
412	A	425	VAL	0	0.051	0.021	60.342	0.000	0.000	0.000	0.000	0.000
413	A	426	ASP	-1	-0.912	-0.968	62.977	-0.012	-0.012	0.000	0.000	0.000
414	A	427	SER	0	-0.008	-0.022	65.280	0.001	0.001	0.000	0.000	0.000
415	A	428	ILE	0	-0.038	-0.016	65.956	0.000	0.000	0.000	0.000	0.000
416	A	429	GLU	-1	-0.915	-0.944	67.116	-0.014	-0.014	0.000	0.000	0.000
417	A	430	LYS	1	0.922	0.965	61.630	0.019	0.019	0.000	0.000	0.000
418	A	431	ILE	0	0.039	0.016	61.330	0.000	0.000	0.000	0.000	0.000
419	A	432	TYR	0	-0.064	-0.058	58.968	-0.001	-0.001	0.000	0.000	0.000
420	A	433	VAL	0	0.013	0.016	55.548	0.001	0.001	0.000	0.000	0.000
421	A	434	ARG	1	0.945	0.969	56.584	0.021	0.021	0.000	0.000	0.000
422	A	435	VAL	0	0.007	0.004	51.121	0.001	0.001	0.000	0.000	0.000
423	A	436	ARG	1	0.952	0.976	53.444	0.020	0.020	0.000	0.000	0.000
424	A	437	ILE	0	0.001	0.004	47.267	0.001	0.001	0.000	0.000	0.000
425	A	438	LYS	1	0.945	0.974	50.132	0.024	0.024	0.000	0.000	0.000
426	A	439	LEU	0	-0.007	0.001	43.494	0.000	0.000	0.000	0.000	0.000
427	A	440	NME	0	0.002	0.013	45.293	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE )