FMO DATABASE

FMODB ID: MVMQZ

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	OptAll
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	-2143463.753788
FMO2-HF: Nuclear repulsion	2055799.845061
FMO2-HF: Total energy	-87663.908727
FMO2-MP2: Total energy	-87922.214418

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.
-1.584	0.388	-0.02	-1.014	-0.938	0.003

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 : -0.012 / q_NPA : -0.016

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	0.030	0.006	3.871	-0.674	1.298	-0.020	-1.014	-0.938	0.003
4	A	29	GLY	0	0.038	0.030	6.120	0.052	0.052	0.000	0.000	0.000	0.000
5	A	30	LYS	1	0.775	0.876	5.784	-1.526	-1.526	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.029	0.010	7.993	-0.139	-0.139	0.000	0.000	0.000	0.000
7	A	32	ASP	-1	-0.817	-0.883	10.611	0.859	0.859	0.000	0.000	0.000	0.000
8	A	33	ARG	1	0.821	0.901	9.418	-0.857	-0.857	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.034	-0.055	13.657	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.031	0.000	16.328	0.037	0.037	0.000	0.000	0.000	0.000
11	A	36	ASP	-1	-0.848	-0.919	18.626	0.292	0.292	0.000	0.000	0.000	0.000
12	A	37	GLU	-1	-0.807	-0.869	13.542	0.514	0.514	0.000	0.000	0.000	0.000
13	A	38	ILE	0	-0.018	-0.006	13.597	0.058	0.058	0.000	0.000	0.000	0.000
14	A	39	PHE	0	0.014	0.007	14.929	0.010	0.010	0.000	0.000	0.000	0.000
15	A	40	ASP	-1	-0.851	-0.938	15.862	0.405	0.405	0.000	0.000	0.000	0.000
16	A	41	ASP	-1	-0.860	-0.904	10.854	0.956	0.956	0.000	0.000	0.000	0.000
17	A	42	HIS	0	-0.016	0.002	13.456	0.079	0.079	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.012	-0.007	16.342	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	44	ASN	0	-0.034	-0.022	13.576	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	45	ASN	0	-0.063	-0.027	11.679	0.121	0.121	0.000	0.000	0.000	0.000
21	A	46	PHE	0	0.046	0.024	15.317	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	47	ASN	0	0.006	-0.005	18.756	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	48	ARG	1	0.872	0.930	12.887	-0.971	-0.971	0.000	0.000	0.000	0.000
24	A	49	GLN	0	-0.010	-0.004	18.039	0.000	0.000	0.000	0.000	0.000	0.000
25	A	50	GLN	0	0.052	0.028	19.749	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.035	-0.015	20.584	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	52	SER	0	-0.063	-0.047	19.287	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	53	ALA	0	0.005	0.014	21.835	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.041	0.004	24.885	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	55	ARG	1	0.936	0.975	21.404	-0.372	-0.372	0.000	0.000	0.000	0.000
31	A	56	LEU	0	0.021	0.013	25.068	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.029	0.002	26.980	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.850	0.919	29.460	-0.220	-0.220	0.000	0.000	0.000	0.000
34	A	59	GLU	-1	-0.828	-0.920	28.042	0.192	0.192	0.000	0.000	0.000	0.000
35	A	60	PHE	0	0.022	0.024	30.363	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	61	ASN	0	-0.004	-0.016	31.951	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	62	ASN	0	-0.046	-0.019	32.618	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	63	TYR	0	-0.037	-0.039	33.012	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	64	ILE	0	0.050	0.027	35.052	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	65	ARG	1	0.865	0.920	37.181	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	66	CYS	0	-0.075	-0.034	37.439	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	67	VAL	0	0.028	0.024	37.588	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	68	ARG	1	0.902	0.938	40.316	-0.127	-0.127	0.000	0.000	0.000	0.000
44	A	69	ALA	0	-0.020	-0.002	42.967	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	70	ALA	0	-0.017	-0.007	42.020	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	71	GLN	0	0.048	0.027	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	72	ALA	0	-0.028	-0.014	46.035	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	73	ALA	0	0.012	0.007	46.866	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	74	SER	0	0.020	0.002	46.744	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.781	0.887	48.799	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	76	THR	0	-0.001	-0.005	51.703	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.039	-0.008	49.762	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	78	MET	0	0.040	0.010	51.513	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.823	-0.894	54.223	0.057	0.057	0.000	0.000	0.000	0.000
55	A	80	SER	0	-0.037	-0.028	56.455	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.056	-0.025	54.668	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	CYS	0	-0.062	-0.044	57.341	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-1.031	-0.997	60.069	0.041	0.041	0.000	0.000	0.000	0.000
59	A	84	ILE	0	0.007	0.004	59.985	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	85	TYR	0	-0.074	-0.049	59.961	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.820	-0.899	62.893	0.033	0.033	0.000	0.000	0.000	0.000
62	A	87	PRO	0	-0.004	-0.024	66.580	0.000	0.000	0.000	0.000	0.000	0.000
63	A	88	GLN	0	-0.081	-0.047	67.830	0.001	0.001	0.000	0.000	0.000	0.000
64	A	89	TRP	0	-0.066	-0.020	62.605	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	90	SER	0	0.005	-0.032	65.483	0.002	0.002	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.007	0.001	62.238	0.001	0.001	0.000	0.000	0.000	0.000
67	A	92	TYR	0	0.034	0.045	61.515	0.002	0.002	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.880	-0.952	61.811	0.042	0.042	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.043	-0.021	59.396	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	LEU	0	0.041	0.026	57.190	0.003	0.003	0.000	0.000	0.000	0.000
71	A	96	GLN	0	0.030	0.018	57.234	0.003	0.003	0.000	0.000	0.000	0.000
72	A	97	ALA	0	-0.037	-0.018	57.827	0.003	0.003	0.000	0.000	0.000	0.000
73	A	98	GLN	0	-0.002	-0.010	52.669	0.005	0.005	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.030	0.009	52.877	0.004	0.004	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.023	0.016	52.979	0.003	0.003	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.010	0.001	51.773	0.003	0.003	0.000	0.000	0.000	0.000
77	A	102	SER	0	0.042	0.016	48.941	0.006	0.006	0.000	0.000	0.000	0.000
78	A	103	GLU	-1	-0.874	-0.937	48.357	0.072	0.072	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.056	-0.035	49.178	0.004	0.004	0.000	0.000	0.000	0.000
80	A	105	LEU	0	-0.003	0.006	45.190	0.005	0.005	0.000	0.000	0.000	0.000
81	A	106	TRP	0	0.026	0.001	41.850	0.010	0.010	0.000	0.000	0.000	0.000
82	A	107	ALA	0	-0.043	-0.021	44.639	0.005	0.005	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.827	-0.895	43.844	0.112	0.112	0.000	0.000	0.000	0.000
84	A	109	PHE	0	0.010	0.002	37.088	0.007	0.007	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.003	-0.002	40.459	0.008	0.008	0.000	0.000	0.000	0.000
86	A	111	HIS	0	-0.079	-0.031	41.884	0.001	0.001	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.854	0.908	38.931	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.009	-0.004	35.113	0.011	0.011	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.025	-0.032	36.625	0.010	0.010	0.000	0.000	0.000	0.000
90	A	115	ASP	-1	-0.831	-0.891	39.006	0.130	0.130	0.000	0.000	0.000	0.000
91	A	116	GLN	0	-0.014	-0.029	37.133	0.008	0.008	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.011	0.017	31.882	0.010	0.010	0.000	0.000	0.000	0.000
93	A	118	LEU	0	0.006	0.012	33.109	0.015	0.015	0.000	0.000	0.000	0.000
94	A	119	ILE	0	0.018	0.020	34.320	0.009	0.009	0.000	0.000	0.000	0.000
95	A	120	PRO	0	0.018	0.017	32.055	0.007	0.007	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.009	0.017	28.253	0.013	0.013	0.000	0.000	0.000	0.000
97	A	122	ASN	0	0.021	0.011	30.272	0.020	0.020	0.000	0.000	0.000	0.000
98	A	123	THR	0	-0.052	-0.031	32.484	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	124	TYR	0	0.016	0.016	22.330	0.014	0.014	0.000	0.000	0.000	0.000
100	A	125	THR	0	-0.018	-0.036	27.674	0.017	0.017	0.000	0.000	0.000	0.000
101	A	126	GLY	0	0.000	0.007	28.772	0.002	0.002	0.000	0.000	0.000	0.000
102	A	127	GLN	0	0.001	-0.002	27.420	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	128	PHE	0	-0.002	0.008	22.420	0.002	0.002	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.007	-0.007	27.292	0.002	0.002	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.830	-0.898	29.857	0.171	0.171	0.000	0.000	0.000	0.000
106	A	131	MET	0	0.033	0.026	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.973	0.991	25.942	-0.250	-0.250	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.845	0.913	26.980	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.747	0.863	28.265	-0.224	-0.224	0.000	0.000	0.000	0.000
110	A	135	VAL	0	0.057	0.026	23.389	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.906	-0.959	26.188	0.201	0.201	0.000	0.000	0.000	0.000
112	A	137	LYS	1	0.874	0.948	28.448	-0.170	-0.170	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.868	0.923	22.519	-0.286	-0.286	0.000	0.000	0.000	0.000
114	A	139	ASN	0	0.033	0.007	23.468	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.878	0.930	27.369	-0.181	-0.181	0.000	0.000	0.000	0.000
116	A	141	LYS	1	0.835	0.904	30.754	-0.145	-0.145	0.000	0.000	0.000	0.000
117	A	142	LEU	0	0.038	0.039	25.143	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	143	ILE	0	0.017	-0.001	28.860	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	144	ASP	-1	-0.853	-0.881	30.995	0.109	0.109	0.000	0.000	0.000	0.000
120	A	145	TYR	0	0.020	0.011	29.762	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.838	-0.939	28.895	0.148	0.148	0.000	0.000	0.000	0.000
122	A	147	GLY	0	-0.018	-0.002	32.354	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.032	-0.040	35.185	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	149	ARG	1	0.902	0.957	32.710	-0.114	-0.114	0.000	0.000	0.000	0.000
125	A	150	HIS	0	0.005	0.001	34.949	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	151	SER	0	-0.023	-0.014	36.610	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	152	PHE	0	-0.007	0.015	39.326	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	153	GLN	0	0.021	0.007	34.805	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	ASN	0	0.020	0.002	39.881	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.030	0.033	41.955	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.061	-0.051	40.917	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	ALA	0	-0.026	-0.010	42.810	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.048	-0.032	44.569	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	159	ALA	0	0.013	0.015	47.513	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	160	ASN	0	-0.020	0.013	47.737	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.863	0.933	49.606	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.961	0.946	49.904	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.918	0.973	51.804	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	164	ASP	-1	-0.819	-0.899	53.968	0.036	0.036	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.745	-0.858	48.782	0.058	0.058	0.000	0.000	0.000	0.000
141	A	166	VAL	0	0.066	0.043	51.802	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	LYS	1	0.987	0.974	51.059	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	168	LEU	0	0.049	0.035	49.097	0.002	0.002	0.000	0.000	0.000	0.000
144	A	169	THR	0	-0.016	-0.014	45.858	0.003	0.003	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.795	0.867	46.677	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	171	GLY	0	0.058	0.044	45.513	0.002	0.002	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.822	0.913	42.356	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.897	-0.955	41.781	0.073	0.073	0.000	0.000	0.000	0.000
149	A	174	GLN	0	-0.024	-0.014	41.609	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	LEU	0	0.000	0.007	36.149	0.005	0.005	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.841	-0.901	37.388	0.110	0.110	0.000	0.000	0.000	0.000
152	A	177	GLU	-1	-0.915	-0.948	37.737	0.106	0.106	0.000	0.000	0.000	0.000
153	A	178	ALA	0	-0.048	-0.023	35.959	0.007	0.007	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.830	0.884	32.807	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	180	ARG	1	0.894	0.946	33.049	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	181	THR	0	-0.031	-0.030	34.222	0.008	0.008	0.000	0.000	0.000	0.000
157	A	182	TYR	0	0.018	0.004	25.300	0.011	0.011	0.000	0.000	0.000	0.000
158	A	183	GLU	-1	-0.848	-0.931	29.479	0.150	0.150	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.012	0.021	29.077	0.012	0.012	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.003	0.002	29.097	0.009	0.009	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.026	0.011	23.847	0.030	0.030	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.028	-0.022	24.470	0.019	0.019	0.000	0.000	0.000	0.000
163	A	188	GLU	-1	-0.856	-0.929	25.233	0.199	0.199	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.017	-0.018	23.482	0.012	0.012	0.000	0.000	0.000	0.000
165	A	190	HIS	0	-0.029	-0.016	18.140	0.039	0.039	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.896	-0.925	20.759	0.281	0.281	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.856	-0.949	22.758	0.249	0.249	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.021	-0.002	19.833	0.012	0.012	0.000	0.000	0.000	0.000
169	A	194	PRO	0	0.010	0.013	17.391	0.035	0.035	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.024	0.022	19.005	0.016	0.016	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.019	-0.006	22.277	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	197	TYR	0	0.033	0.040	12.776	0.026	0.026	0.000	0.000	0.000	0.000
173	A	198	ASP	-1	-0.841	-0.921	16.641	0.610	0.610	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.066	-0.045	19.154	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.842	0.910	14.780	-0.726	-0.726	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.018	-0.005	16.935	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	202	LEU	0	0.045	0.023	20.896	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	203	PHE	0	0.046	0.032	24.433	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	204	LEU	0	-0.007	0.001	20.396	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	205	VAL	0	-0.006	-0.005	22.844	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.020	-0.024	25.326	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	207	ASN	0	-0.046	-0.016	27.835	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.029	0.004	23.647	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.013	0.008	27.938	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.013	-0.015	29.933	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.004	0.012	29.182	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	212	PHE	0	0.004	-0.017	25.838	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	213	ALA	0	0.014	0.016	31.765	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.031	-0.024	34.854	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.796	-0.885	32.794	0.151	0.151	0.000	0.000	0.000	0.000
191	A	216	GLN	0	-0.054	-0.019	34.880	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	217	VAL	0	0.008	-0.003	36.591	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	218	PHE	0	0.027	0.024	39.371	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	219	HIS	0	0.003	-0.006	36.084	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	220	ASN	0	-0.041	-0.015	39.874	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	221	GLU	-1	-0.798	-0.887	41.498	0.082	0.082	0.000	0.000	0.000	0.000
197	A	222	THR	0	0.022	-0.009	43.254	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	223	ALA	0	-0.023	-0.008	42.673	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	224	LYS	1	0.768	0.877	44.584	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	225	ILE	0	0.015	0.020	47.677	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	226	TYR	0	0.009	-0.009	46.308	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	227	SER	0	-0.028	-0.006	48.320	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.814	-0.922	50.126	0.045	0.045	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.021	-0.016	51.506	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.959	-0.974	50.106	0.051	0.051	0.000	0.000	0.000	0.000
206	A	231	ALA	0	0.019	0.001	53.497	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	232	ILE	0	-0.091	-0.045	55.879	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	233	VAL	0	0.036	0.022	56.308	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.938	-0.960	56.764	0.034	0.034	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.799	0.901	57.499	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	236	LEU	0	0.040	0.036	61.597	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	237	ALA	0	-0.009	-0.002	60.458	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.042	-0.025	61.737	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.902	-0.918	64.330	0.030	0.030	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.003	-0.021	66.182	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	241	GLN	0	-0.049	-0.020	64.390	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.819	0.931	67.705	-0.026	-0.026	0.000	0.000	0.000	0.000

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