FMO DATABASE

FMODB ID: LZLK9

Calculation Name: 1URU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1URU

Chain ID: A

ChEMBL ID:

UniProt ID: Q7KLE5

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136903.460668
FMO2-HF: Nuclear repulsion	2049242.510615
FMO2-HF: Total energy	-87660.950054
FMO2-MP2: Total energy	-87919.254999

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:26:GLN)

Summations of interaction energy for fragment #1(A:26:GLN)

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.
-3.137	-0.383	-0.033	-1.453	-1.269	0.001

Interaction energy analysis for fragmet #1(A:26:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.024

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	28	LEU	0	0.037	0.017	3.814	-1.797	0.957	-0.033	-1.453	-1.269	0.001
4	A	29	GLY	0	0.044	0.027	6.394	0.050	0.050	0.000	0.000	0.000	0.000
5	A	30	LYS	1	0.882	0.941	5.451	-1.518	-1.518	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.028	-0.001	7.899	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	32	ASP	-1	-0.928	-0.956	10.597	0.433	0.433	0.000	0.000	0.000	0.000
8	A	33	ARG	1	0.888	0.967	9.730	-0.435	-0.435	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.007	0.014	13.488	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.031	-0.006	16.288	0.019	0.019	0.000	0.000	0.000	0.000
11	A	36	ASP	-1	-0.882	-0.955	18.406	0.093	0.093	0.000	0.000	0.000	0.000
12	A	37	GLU	-1	-0.868	-0.935	13.748	0.134	0.134	0.000	0.000	0.000	0.000
13	A	38	ILE	0	-0.039	-0.016	13.902	0.018	0.018	0.000	0.000	0.000	0.000
14	A	39	PHE	0	-0.001	-0.012	14.962	0.011	0.011	0.000	0.000	0.000	0.000
15	A	40	ASP	-1	-0.909	-0.958	15.549	0.065	0.065	0.000	0.000	0.000	0.000
16	A	41	ASP	-1	-0.877	-0.932	10.649	0.250	0.250	0.000	0.000	0.000	0.000
17	A	42	HIS	0	-0.026	-0.021	13.616	0.036	0.036	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.005	0.003	16.327	0.006	0.006	0.000	0.000	0.000	0.000
19	A	44	ASN	0	-0.026	-0.008	12.767	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	45	ASN	0	-0.029	-0.026	12.638	0.020	0.020	0.000	0.000	0.000	0.000
21	A	46	PHE	0	0.050	0.040	15.785	0.020	0.020	0.000	0.000	0.000	0.000
22	A	47	ASN	0	0.015	0.006	18.790	0.000	0.000	0.000	0.000	0.000	0.000
23	A	48	ARG	1	0.889	0.943	13.164	-0.429	-0.429	0.000	0.000	0.000	0.000
24	A	49	GLN	0	-0.025	-0.019	18.111	0.014	0.014	0.000	0.000	0.000	0.000
25	A	50	GLN	0	0.036	0.014	19.871	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.051	-0.026	20.611	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	52	SER	0	-0.055	-0.037	19.222	0.001	0.001	0.000	0.000	0.000	0.000
28	A	53	ALA	0	0.022	0.017	21.923	0.002	0.002	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.047	0.020	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	55	ARG	1	0.936	0.972	20.999	-0.210	-0.210	0.000	0.000	0.000	0.000
31	A	56	LEU	0	0.017	0.011	24.941	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.026	-0.013	26.912	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.887	0.952	29.670	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	59	GLU	-1	-0.910	-0.974	27.497	0.117	0.117	0.000	0.000	0.000	0.000
35	A	60	PHE	0	0.017	0.023	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	61	ASN	0	0.034	0.005	31.960	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	62	ASN	0	-0.073	-0.036	33.372	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	63	TYR	0	-0.053	-0.068	33.033	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	64	ILE	0	0.056	0.040	35.088	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	65	ARG	1	0.918	0.960	37.805	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	66	CYS	0	-0.074	-0.037	37.470	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	67	VAL	0	0.040	0.038	37.390	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	68	ARG	1	0.939	0.965	40.253	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	69	ALA	0	-0.014	-0.010	43.073	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	70	ALA	0	-0.003	0.006	42.024	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	71	GLN	0	0.040	0.024	44.074	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	72	ALA	0	-0.045	-0.027	45.978	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	73	ALA	0	-0.007	-0.010	47.030	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	74	SER	0	0.030	0.009	46.812	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.888	0.971	48.853	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	76	THR	0	-0.027	-0.023	51.775	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.005	0.016	49.990	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	78	MET	0	0.026	-0.001	51.405	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.852	-0.935	54.148	0.052	0.052	0.000	0.000	0.000	0.000
55	A	80	SER	0	-0.019	-0.014	56.331	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.058	-0.016	54.391	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	CYS	0	-0.072	-0.052	57.083	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-1.010	-0.993	59.729	0.036	0.036	0.000	0.000	0.000	0.000
59	A	84	ILE	0	0.006	0.010	59.791	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	85	TYR	0	-0.091	-0.046	59.667	0.000	0.000	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.853	-0.927	62.823	0.034	0.034	0.000	0.000	0.000	0.000
62	A	87	PRO	0	0.002	-0.026	66.180	0.001	0.001	0.000	0.000	0.000	0.000
63	A	88	GLN	0	-0.072	-0.050	67.820	0.001	0.001	0.000	0.000	0.000	0.000
64	A	89	TRP	0	-0.031	0.009	63.340	0.000	0.000	0.000	0.000	0.000	0.000
65	A	90	SER	0	0.037	0.017	64.710	0.002	0.002	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.019	-0.001	61.739	0.001	0.001	0.000	0.000	0.000	0.000
67	A	92	TYR	0	0.030	0.046	61.223	0.002	0.002	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.880	-0.953	62.008	0.046	0.046	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.061	-0.043	59.224	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	LEU	0	0.023	0.030	56.670	0.003	0.003	0.000	0.000	0.000	0.000
71	A	96	GLN	0	0.050	0.011	57.114	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	ALA	0	-0.043	-0.017	57.579	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	GLN	0	-0.016	-0.017	52.606	0.006	0.006	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.041	0.020	52.598	0.004	0.004	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.019	0.013	52.840	0.002	0.002	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.027	-0.019	51.393	0.003	0.003	0.000	0.000	0.000	0.000
77	A	102	SER	0	0.027	0.005	48.683	0.006	0.006	0.000	0.000	0.000	0.000
78	A	103	GLU	-1	-0.943	-0.977	48.249	0.067	0.067	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.048	-0.022	49.069	0.001	0.001	0.000	0.000	0.000	0.000
80	A	105	LEU	0	0.031	0.035	44.837	0.004	0.004	0.000	0.000	0.000	0.000
81	A	106	TRP	0	0.007	-0.010	42.030	0.008	0.008	0.000	0.000	0.000	0.000
82	A	107	ALA	0	-0.029	-0.014	44.279	0.003	0.003	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.891	-0.946	43.735	0.103	0.103	0.000	0.000	0.000	0.000
84	A	109	PHE	0	-0.048	-0.009	36.696	0.005	0.005	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.029	0.000	40.032	0.006	0.006	0.000	0.000	0.000	0.000
86	A	111	HIS	0	-0.026	-0.003	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.977	0.969	38.676	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.043	-0.011	35.068	0.009	0.009	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.005	-0.033	36.723	0.005	0.005	0.000	0.000	0.000	0.000
90	A	115	ASP	-1	-0.890	-0.941	39.166	0.114	0.114	0.000	0.000	0.000	0.000
91	A	116	GLN	0	-0.012	-0.021	36.996	0.004	0.004	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.030	0.000	31.995	0.010	0.010	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.006	0.011	33.092	0.010	0.010	0.000	0.000	0.000	0.000
94	A	119	ILE	0	0.017	0.028	34.290	0.003	0.003	0.000	0.000	0.000	0.000
95	A	120	PRO	0	0.015	-0.003	32.281	0.001	0.001	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.019	0.022	28.265	0.008	0.008	0.000	0.000	0.000	0.000
97	A	122	ASN	0	0.023	0.032	30.698	0.005	0.005	0.000	0.000	0.000	0.000
98	A	123	THR	0	-0.040	-0.011	32.906	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	124	TYR	0	0.001	0.011	22.900	0.008	0.008	0.000	0.000	0.000	0.000
100	A	125	THR	0	-0.012	-0.037	28.083	0.006	0.006	0.000	0.000	0.000	0.000
101	A	126	GLY	0	-0.004	0.006	29.163	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	127	GLN	0	0.012	0.001	27.655	0.006	0.006	0.000	0.000	0.000	0.000
103	A	128	PHE	0	-0.007	0.004	22.938	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.029	-0.024	27.610	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.935	-0.966	30.152	0.099	0.099	0.000	0.000	0.000	0.000
106	A	131	MET	0	0.028	0.037	25.052	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.948	0.973	25.857	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.974	0.990	27.388	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.799	0.896	28.456	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	135	VAL	0	0.061	0.030	23.723	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.938	-0.974	26.614	0.052	0.052	0.000	0.000	0.000	0.000
112	A	137	LYS	1	0.858	0.935	28.806	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.953	0.983	22.456	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	139	ASN	0	0.033	-0.009	24.099	0.001	0.001	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.925	0.979	27.584	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	141	LYS	1	0.932	0.950	31.230	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	142	LEU	0	0.052	0.048	25.333	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	143	ILE	0	0.012	0.001	29.044	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	144	ASP	-1	-0.974	-0.978	31.223	0.021	0.021	0.000	0.000	0.000	0.000
120	A	145	TYR	0	-0.003	-0.006	30.050	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.870	-0.943	28.674	0.022	0.022	0.000	0.000	0.000	0.000
122	A	147	GLY	0	-0.039	-0.020	32.375	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.033	-0.031	35.308	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	149	ARG	1	0.957	0.981	32.770	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	150	HIS	0	0.025	0.019	35.043	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	151	SER	0	-0.029	-0.004	36.625	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	152	PHE	0	0.023	0.010	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	GLN	0	0.016	0.003	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	154	ASN	0	-0.068	-0.032	39.907	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.021	0.024	42.284	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.055	-0.056	40.782	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	ALA	0	-0.025	0.002	42.934	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.007	-0.013	44.941	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	159	ALA	0	0.001	0.009	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	160	ASN	0	0.017	0.029	46.349	0.001	0.001	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.923	0.984	49.652	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.976	0.949	50.138	0.003	0.003	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.898	0.948	51.447	0.001	0.001	0.000	0.000	0.000	0.000
139	A	164	ASP	-1	-0.869	-0.926	53.894	0.004	0.004	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.858	-0.914	49.126	0.009	0.009	0.000	0.000	0.000	0.000
141	A	166	VAL	0	0.013	-0.010	52.191	0.001	0.001	0.000	0.000	0.000	0.000
142	A	167	LYS	1	0.911	0.937	51.507	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	168	LEU	0	0.059	0.030	49.467	0.001	0.001	0.000	0.000	0.000	0.000
144	A	169	THR	0	-0.011	0.004	46.592	0.001	0.001	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.862	0.929	46.516	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	171	GLY	0	0.127	0.076	45.502	0.001	0.001	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.919	0.955	42.063	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.918	-0.972	42.092	0.025	0.025	0.000	0.000	0.000	0.000
149	A	174	GLN	0	0.039	0.021	42.477	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.010	0.003	36.378	0.002	0.002	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.867	-0.918	37.530	0.039	0.039	0.000	0.000	0.000	0.000
152	A	177	GLU	-1	-0.916	-0.940	38.344	0.044	0.044	0.000	0.000	0.000	0.000
153	A	178	ALA	0	-0.037	-0.028	35.619	0.005	0.005	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.850	0.903	32.903	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	180	ARG	1	1.004	1.012	33.200	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	181	THR	0	-0.072	-0.044	34.174	0.007	0.007	0.000	0.000	0.000	0.000
157	A	182	TYR	0	0.006	-0.004	25.308	0.006	0.006	0.000	0.000	0.000	0.000
158	A	183	GLU	-1	-0.927	-0.964	29.457	0.073	0.073	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.036	-0.008	29.252	0.007	0.007	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.001	0.007	29.216	0.006	0.006	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.020	-0.004	23.821	0.012	0.012	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.012	-0.002	24.691	0.013	0.013	0.000	0.000	0.000	0.000
163	A	188	GLU	-1	-0.840	-0.923	25.571	0.116	0.116	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.042	-0.029	23.595	0.009	0.009	0.000	0.000	0.000	0.000
165	A	190	HIS	0	-0.041	-0.021	18.782	0.027	0.027	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.894	-0.920	20.895	0.197	0.197	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.888	-0.975	23.018	0.156	0.156	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.046	-0.018	20.138	0.011	0.011	0.000	0.000	0.000	0.000
169	A	194	PRO	0	0.001	-0.001	17.646	0.024	0.024	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.057	0.048	19.227	0.029	0.029	0.000	0.000	0.000	0.000
171	A	196	LEU	0	0.019	0.016	22.401	0.013	0.013	0.000	0.000	0.000	0.000
172	A	197	TYR	0	0.019	0.056	13.342	0.022	0.022	0.000	0.000	0.000	0.000
173	A	198	ASP	-1	-0.912	-0.951	17.513	0.489	0.489	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.107	-0.101	19.680	0.013	0.013	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.906	0.951	14.083	-0.639	-0.639	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.007	0.004	16.734	0.006	0.006	0.000	0.000	0.000	0.000
177	A	202	LEU	0	0.052	0.017	20.730	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	203	PHE	0	0.041	0.021	24.230	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.014	0.005	21.110	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	205	VAL	0	-0.040	-0.005	22.509	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.037	-0.027	24.927	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	207	ASN	0	-0.042	-0.027	27.600	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.039	0.001	23.444	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.008	0.024	27.698	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	210	THR	0	0.006	-0.005	29.691	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.001	0.026	28.818	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	212	PHE	0	0.003	-0.027	25.405	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	213	ALA	0	0.030	0.033	31.272	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.080	-0.061	34.290	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.811	-0.883	32.590	0.152	0.152	0.000	0.000	0.000	0.000
191	A	216	GLN	0	-0.045	-0.021	34.471	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	217	VAL	0	0.001	-0.002	36.028	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	218	PHE	0	0.013	0.012	38.807	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	219	HIS	0	0.018	0.005	36.104	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	220	ASN	0	-0.024	-0.002	39.369	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	221	GLU	-1	-0.893	-0.948	41.013	0.106	0.106	0.000	0.000	0.000	0.000
197	A	222	THR	0	0.021	-0.005	42.959	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	223	ALA	0	-0.024	-0.012	42.253	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	224	LYS	1	0.859	0.925	44.324	-0.113	-0.113	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.002	0.021	47.094	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	226	TYR	0	0.001	-0.013	45.808	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	227	SER	0	0.047	0.033	48.099	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.958	-0.971	49.771	0.068	0.068	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.081	-0.047	50.870	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.922	-0.972	49.304	0.070	0.070	0.000	0.000	0.000	0.000
206	A	231	ALA	0	-0.015	0.009	53.056	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	232	ILE	0	-0.090	-0.051	55.508	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	233	VAL	0	0.047	0.020	56.090	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.903	-0.941	55.756	0.052	0.052	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.893	0.941	58.497	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	236	LEU	0	0.019	0.031	61.254	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	237	ALA	0	0.007	0.007	60.223	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.039	-0.034	61.502	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.970	-0.988	64.052	0.037	0.037	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.048	-0.023	65.304	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	241	GLN	0	-0.010	0.001	63.662	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.861	0.949	67.413	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLN)