FMO DATABASE

FMODB ID: PL7G9

Calculation Name: 1TUA-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YE16

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2364103.836392
FMO2-HF: Nuclear repulsion	2280014.948054
FMO2-HF: Total energy	-84088.888337
FMO2-MP2: Total energy	-84328.140578

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-1.416	1.537	1.35	-2.041	-2.26	-0.009

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.004

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	2	LYS	1	0.903	0.965	3.270	0.511	2.180	0.021	-0.697	-0.991	0.003
4	A	3	PRO	0	0.019	0.016	6.123	0.297	0.297	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.839	0.903	3.046	1.027	1.478	0.009	-0.183	-0.277	0.000
6	A	5	ILE	0	-0.002	0.008	10.602	0.079	0.079	0.000	0.000	0.000	0.000
7	A	6	TYR	0	0.002	0.001	10.231	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.008	-0.011	15.366	0.003	0.003	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.906	0.949	18.830	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.023	-0.020	21.201	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.842	0.935	23.544	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.085	0.041	26.269	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.868	-0.937	27.266	0.001	0.001	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.780	0.870	27.659	0.023	0.023	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.053	0.037	21.334	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.011	0.001	24.747	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.017	0.001	27.233	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.032	0.009	21.632	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.013	0.009	21.536	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.041	0.021	23.510	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.011	-0.006	26.341	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.880	0.934	26.567	0.045	0.045	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.015	0.013	23.058	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.855	-0.927	23.154	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.031	0.027	24.279	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.933	0.971	17.057	0.106	0.106	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.009	0.001	20.109	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.825	-0.894	21.105	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.023	-0.012	19.479	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.074	0.005	16.135	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.902	0.941	18.109	0.104	0.104	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.864	0.921	20.479	0.098	0.098	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.043	-0.018	18.125	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.074	0.059	16.175	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.041	-0.041	13.173	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.013	0.005	10.715	0.034	0.034	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.015	-0.024	12.630	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.038	-0.020	10.703	0.044	0.044	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.025	-0.036	13.990	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.794	-0.871	15.817	0.113	0.113	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.035	-0.028	17.525	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-1.023	-0.980	20.589	0.085	0.085	0.000	0.000	0.000	0.000
43	A	42	ASN	0	0.013	0.015	17.605	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.075	-0.048	20.986	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.021	-0.001	16.298	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.010	0.000	16.597	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.004	0.007	10.166	0.015	0.015	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.004	0.006	13.302	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.787	-0.894	6.979	-0.822	-0.822	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.012	0.027	8.450	0.078	0.078	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.825	-0.890	8.917	-0.445	-0.445	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.002	-0.006	9.045	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.952	-0.996	7.741	-0.642	-0.642	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.010	-0.003	9.356	0.042	0.042	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.038	0.010	12.364	0.053	0.053	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.036	0.022	13.830	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.082	0.014	15.319	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.038	0.019	16.652	0.008	0.008	0.000	0.000	0.000	0.000
59	A	58	ASN	0	0.025	0.021	16.924	0.029	0.029	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.031	0.022	12.450	0.011	0.011	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.027	-0.030	15.963	0.020	0.020	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.869	0.932	18.794	0.121	0.121	0.000	0.000	0.000	0.000
63	A	62	ALA	0	0.037	0.029	17.460	0.016	0.016	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.005	-0.009	17.638	0.016	0.016	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.836	-0.932	19.462	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.011	0.002	22.720	0.014	0.014	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.015	0.006	19.400	0.012	0.012	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.894	0.937	22.655	0.051	0.051	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.008	-0.004	24.293	0.010	0.010	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.012	0.004	24.960	0.007	0.007	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.015	0.012	24.867	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.039	-0.025	26.973	0.006	0.006	0.000	0.000	0.000	0.000
73	A	72	GLY	0	-0.017	0.018	29.903	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.008	0.002	30.535	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.030	-0.005	30.661	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.080	0.019	28.041	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.836	-0.908	29.460	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.842	0.914	31.865	0.036	0.036	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.020	0.012	27.510	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.044	0.011	25.005	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.852	0.932	27.896	0.045	0.045	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.058	-0.029	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.030	-0.020	22.406	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.908	-0.960	25.559	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.923	-0.962	28.084	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.892	-0.946	28.912	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.009	0.041	29.424	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.026	-0.008	28.342	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.013	-0.006	26.723	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.012	-0.003	29.532	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.008	-0.009	29.883	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.039	-0.011	32.845	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.788	-0.901	33.573	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.004	-0.024	35.702	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.899	0.951	35.773	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.026	0.002	35.135	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.038	-0.003	39.146	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.061	-0.041	42.292	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.045	0.032	40.913	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.786	-0.897	39.525	0.016	0.016	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.006	0.009	41.865	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	GLN	0	0.098	0.034	41.497	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	ASN	0	0.004	-0.001	44.723	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	HIS	0	0.042	0.033	46.602	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.041	0.044	40.218	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.929	0.950	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.908	0.945	46.185	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.020	0.018	42.979	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.890	0.956	40.349	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.020	0.023	44.768	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.844	0.900	48.170	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.033	0.020	42.193	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.019	0.010	43.261	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.025	0.004	45.942	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.905	-0.946	49.508	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.037	0.011	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	GLY	0	-0.023	-0.034	46.907	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.956	0.981	47.198	0.012	0.012	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.016	0.025	47.902	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.864	0.941	40.804	0.022	0.022	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.890	0.951	44.105	0.018	0.018	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.042	0.030	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.013	0.000	42.626	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.739	-0.846	40.019	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.937	-0.959	42.599	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	125	MET	0	-0.029	0.002	45.228	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.032	-0.040	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.853	-0.900	39.873	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.004	0.009	37.248	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.053	-0.035	33.855	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.020	-0.012	36.197	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.054	-0.026	34.647	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.025	-0.013	36.510	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.069	0.040	35.383	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.928	-0.976	35.180	0.006	0.006	0.000	0.000	0.000	0.000
136	A	135	TYR	0	-0.040	-0.049	31.506	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.769	-0.838	30.858	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.014	-0.013	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.001	0.021	31.869	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.004	-0.018	33.445	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ILE	0	0.022	0.013	30.659	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.039	0.011	32.831	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.754	-0.846	32.953	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	143	TYR	0	0.022	-0.016	32.724	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.800	-0.913	34.454	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.780	0.859	37.970	0.043	0.043	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.012	0.008	34.772	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	MET	0	0.009	0.007	35.714	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.001	0.007	38.034	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ALA	0	0.019	-0.003	39.041	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.913	0.969	34.767	0.022	0.022	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.104	0.077	39.408	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.018	-0.014	42.567	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.010	-0.016	40.160	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.823	-0.900	39.622	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	155	MET	0	-0.008	-0.002	43.115	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.088	-0.037	45.900	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.006	0.010	43.492	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.869	-0.929	45.586	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	GLY	0	-0.010	0.003	48.011	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.901	0.971	50.251	0.008	0.008	0.000	0.000	0.000	0.000
162	A	161	MET	0	0.026	-0.001	52.090	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	HIS	0	0.044	0.002	49.734	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	SER	0	0.026	0.021	52.548	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	THR	0	-0.009	0.000	52.589	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.039	0.023	47.728	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	TYR	0	0.015	-0.022	48.909	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.951	0.966	51.242	0.011	0.011	0.000	0.000	0.000	0.000
169	A	168	HIS	0	-0.069	-0.034	46.669	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.046	0.024	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.945	-0.969	47.888	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.854	0.929	50.317	0.014	0.014	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.065	0.035	44.407	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	MET	0	0.041	0.025	42.937	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.843	0.911	46.497	0.018	0.018	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.939	-0.961	46.611	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	176	ILE	0	0.027	0.016	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.999	0.998	44.650	0.029	0.029	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.868	0.953	46.127	0.022	0.022	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.879	0.937	43.016	0.030	0.030	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.753	-0.819	40.793	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.927	0.972	44.492	0.025	0.025	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.054	-0.031	47.598	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	LYS	1	0.912	0.957	40.754	0.038	0.038	0.000	0.000	0.000	0.000
185	A	184	MET	0	0.035	0.014	43.664	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.002	-0.025	45.825	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.025	-0.013	47.534	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.860	0.951	41.807	0.043	0.043	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.941	-0.954	45.069	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	189	NME	0	-0.027	-0.006	48.203	0.001	0.001	0.000	0.000	0.000	0.000
191	A	302	HOH	0	-0.065	-0.042	14.976	0.012	0.012	0.000	0.000	0.000	0.000
192	A	303	HOH	0	-0.039	-0.033	33.337	0.000	0.000	0.000	0.000	0.000	0.000
193	A	304	HOH	0	-0.060	-0.044	16.735	0.011	0.011	0.000	0.000	0.000	0.000
194	A	305	HOH	0	-0.003	-0.011	28.426	0.002	0.002	0.000	0.000	0.000	0.000
195	A	306	HOH	0	0.001	-0.015	32.159	0.001	0.001	0.000	0.000	0.000	0.000
196	A	307	HOH	0	-0.010	-0.012	37.073	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	308	HOH	0	-0.011	-0.012	10.071	0.043	0.043	0.000	0.000	0.000	0.000
198	A	309	HOH	0	-0.030	-0.019	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	310	HOH	0	-0.036	-0.029	20.866	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	311	HOH	0	-0.035	-0.019	11.699	0.012	0.012	0.000	0.000	0.000	0.000
201	A	312	HOH	0	-0.035	-0.028	18.811	0.005	0.005	0.000	0.000	0.000	0.000
202	A	314	HOH	0	-0.028	-0.015	40.453	0.000	0.000	0.000	0.000	0.000	0.000
203	A	315	HOH	0	-0.018	0.007	49.629	0.000	0.000	0.000	0.000	0.000	0.000
204	A	316	HOH	0	-0.003	0.002	26.108	0.003	0.003	0.000	0.000	0.000	0.000
205	A	317	HOH	0	-0.005	-0.012	9.853	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	318	HOH	0	-0.022	-0.019	9.245	0.030	0.030	0.000	0.000	0.000	0.000
207	A	319	HOH	0	0.028	0.026	11.029	0.002	0.002	0.000	0.000	0.000	0.000
208	A	320	HOH	0	0.028	0.016	26.888	0.001	0.001	0.000	0.000	0.000	0.000
209	A	321	HOH	0	0.028	0.000	33.341	0.001	0.001	0.000	0.000	0.000	0.000
210	A	322	HOH	0	-0.002	0.002	40.479	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	323	HOH	0	-0.030	-0.022	51.310	0.000	0.000	0.000	0.000	0.000	0.000
212	A	324	HOH	0	0.025	0.016	38.953	0.000	0.000	0.000	0.000	0.000	0.000
213	A	326	HOH	0	0.051	0.039	52.491	0.000	0.000	0.000	0.000	0.000	0.000
214	A	327	HOH	0	-0.031	-0.024	3.657	-0.089	0.086	0.003	-0.082	-0.095	0.000
215	A	328	HOH	0	0.012	0.010	15.377	0.015	0.015	0.000	0.000	0.000	0.000
216	A	329	HOH	0	-0.045	-0.024	12.383	0.012	0.012	0.000	0.000	0.000	0.000
217	A	331	HOH	0	-0.027	-0.020	41.240	0.000	0.000	0.000	0.000	0.000	0.000
218	A	332	HOH	0	0.004	0.010	20.709	0.003	0.003	0.000	0.000	0.000	0.000
219	A	333	HOH	0	-0.046	-0.013	41.962	0.000	0.000	0.000	0.000	0.000	0.000
220	A	334	HOH	0	0.004	0.002	30.017	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	335	HOH	0	-0.040	-0.021	39.271	0.000	0.000	0.000	0.000	0.000	0.000
222	A	337	HOH	0	0.033	0.022	2.579	-1.410	-0.766	1.318	-1.077	-0.885	-0.012
223	A	338	HOH	0	-0.053	-0.044	37.075	0.000	0.000	0.000	0.000	0.000	0.000
224	A	339	HOH	0	-0.026	-0.011	38.176	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	340	HOH	0	-0.016	-0.004	28.876	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	343	HOH	0	0.023	0.028	27.617	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	345	HOH	0	0.014	0.016	38.167	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	346	HOH	0	0.003	0.016	26.819	0.003	0.003	0.000	0.000	0.000	0.000
229	A	349	HOH	0	-0.009	-0.016	45.357	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	350	HOH	0	-0.025	-0.028	48.194	0.000	0.000	0.000	0.000	0.000	0.000
231	A	351	HOH	0	-0.041	-0.034	44.545	0.000	0.000	0.000	0.000	0.000	0.000
232	A	352	HOH	0	0.014	-0.009	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	353	HOH	0	-0.024	-0.021	39.657	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	354	HOH	0	0.030	0.020	26.338	0.001	0.001	0.000	0.000	0.000	0.000
235	A	355	HOH	0	-0.041	-0.034	30.217	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	356	HOH	0	-0.013	-0.005	25.768	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	357	HOH	0	-0.019	-0.022	7.532	-0.084	-0.084	0.000	0.000	0.000	0.000
238	A	358	HOH	0	-0.034	-0.020	51.331	0.000	0.000	0.000	0.000	0.000	0.000
239	A	359	HOH	0	0.034	0.036	38.979	0.000	0.000	0.000	0.000	0.000	0.000
240	A	360	HOH	0	0.003	-0.001	19.084	0.006	0.006	0.000	0.000	0.000	0.000
241	A	361	HOH	0	-0.009	-0.012	25.545	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	362	HOH	0	-0.079	-0.059	31.150	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	363	HOH	0	-0.050	-0.050	43.572	0.001	0.001	0.000	0.000	0.000	0.000
244	A	364	HOH	0	0.036	0.038	52.746	0.000	0.000	0.000	0.000	0.000	0.000
245	A	365	HOH	0	-0.008	-0.012	4.852	-0.415	-0.401	-0.001	-0.002	-0.012	0.000
246	A	367	HOH	0	-0.042	-0.028	54.730	0.000	0.000	0.000	0.000	0.000	0.000
247	A	368	HOH	0	-0.025	-0.013	21.512	0.004	0.004	0.000	0.000	0.000	0.000
248	A	370	HOH	0	-0.036	-0.021	40.146	0.000	0.000	0.000	0.000	0.000	0.000
249	A	371	HOH	0	-0.026	-0.015	36.731	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	372	HOH	0	-0.026	-0.014	47.630	0.000	0.000	0.000	0.000	0.000	0.000
251	A	373	HOH	0	0.030	0.030	44.493	0.000	0.000	0.000	0.000	0.000	0.000
252	A	377	HOH	0	-0.032	-0.017	8.718	0.034	0.034	0.000	0.000	0.000	0.000
253	A	380	HOH	0	-0.005	0.000	31.412	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	381	HOH	0	-0.034	-0.039	43.374	0.000	0.000	0.000	0.000	0.000	0.000
255	A	382	HOH	0	-0.023	-0.022	55.129	0.000	0.000	0.000	0.000	0.000	0.000
256	A	383	HOH	0	0.018	0.007	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	384	HOH	0	-0.014	-0.020	34.345	0.001	0.001	0.000	0.000	0.000	0.000
258	A	385	HOH	0	-0.008	-0.003	46.201	0.000	0.000	0.000	0.000	0.000	0.000
259	A	386	HOH	0	0.044	0.031	28.714	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	387	HOH	0	-0.043	-0.042	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	388	HOH	0	0.043	0.024	15.542	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	389	HOH	0	0.042	0.029	48.837	0.000	0.000	0.000	0.000	0.000	0.000
263	A	390	HOH	0	-0.028	-0.014	41.833	0.000	0.000	0.000	0.000	0.000	0.000
264	A	395	HOH	0	0.036	0.025	7.986	0.012	0.012	0.000	0.000	0.000	0.000
265	A	396	HOH	0	-0.073	-0.050	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	397	HOH	0	-0.029	-0.012	36.668	0.000	0.000	0.000	0.000	0.000	0.000
267	A	398	HOH	0	-0.032	-0.021	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	399	HOH	0	-0.004	0.003	29.991	0.002	0.002	0.000	0.000	0.000	0.000
269	A	400	HOH	0	-0.026	-0.014	43.465	0.000	0.000	0.000	0.000	0.000	0.000
270	A	401	HOH	0	-0.025	-0.020	28.510	0.002	0.002	0.000	0.000	0.000	0.000
271	A	403	HOH	0	0.020	0.017	36.620	0.001	0.001	0.000	0.000	0.000	0.000
272	A	406	HOH	0	0.029	0.010	42.459	0.000	0.000	0.000	0.000	0.000	0.000
273	A	407	HOH	0	-0.015	-0.023	20.835	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	410	HOH	0	0.038	0.018	41.151	0.000	0.000	0.000	0.000	0.000	0.000
275	A	417	HOH	0	0.013	0.007	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	420	HOH	0	0.038	0.027	56.289	0.000	0.000	0.000	0.000	0.000	0.000
277	A	422	HOH	0	0.035	0.027	33.404	0.000	0.000	0.000	0.000	0.000	0.000
278	A	426	HOH	0	0.035	0.022	49.701	0.000	0.000	0.000	0.000	0.000	0.000
279	A	428	HOH	0	0.017	0.002	18.998	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	433	HOH	0	0.027	0.012	53.597	0.000	0.000	0.000	0.000	0.000	0.000
281	A	434	HOH	0	0.050	0.030	58.864	0.000	0.000	0.000	0.000	0.000	0.000
282	A	438	HOH	0	-0.011	-0.004	38.086	0.000	0.000	0.000	0.000	0.000	0.000
283	A	439	HOH	0	-0.004	-0.008	47.953	0.000	0.000	0.000	0.000	0.000	0.000
284	A	441	HOH	0	-0.006	-0.012	42.116	0.000	0.000	0.000	0.000	0.000	0.000
285	A	447	HOH	0	-0.039	-0.031	49.039	0.000	0.000	0.000	0.000	0.000	0.000
286	A	448	HOH	0	-0.027	-0.022	44.798	0.000	0.000	0.000	0.000	0.000	0.000
287	A	450	HOH	0	0.018	0.020	30.404	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	451	HOH	0	-0.021	-0.027	18.578	0.010	0.010	0.000	0.000	0.000	0.000
289	A	456	HOH	0	0.035	0.024	10.906	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	457	HOH	0	-0.027	-0.016	24.585	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	458	HOH	0	-0.021	-0.007	36.573	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	460	HOH	0	-0.030	-0.018	25.772	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	461	HOH	0	-0.027	-0.020	23.664	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	464	HOH	0	0.007	0.008	43.243	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)