FMO DATABASE

FMODB ID: 94Y12

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	OptHSide
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	-2139437.160689
FMO2-HF: Nuclear repulsion	2051774.112466
FMO2-HF: Total energy	-87663.048223
FMO2-MP2: Total energy	-87921.290325

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.
-2.799	0.032	-0.034	-1.523	-1.273	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 : -0.023 / q_NPA : -0.023

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	0.036	0.018	3.814	-1.919	0.912	-0.034	-1.523	-1.273	0.001
4	A	29	GLY	0	0.042	0.029	6.387	-0.045	-0.045	0.000	0.000	0.000	0.000
5	A	30	LYS	1	0.817	0.890	5.658	-1.219	-1.219	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.024	0.001	7.868	-0.187	-0.187	0.000	0.000	0.000	0.000
7	A	32	ASP	-1	-0.853	-0.900	10.285	0.733	0.733	0.000	0.000	0.000	0.000
8	A	33	ARG	1	0.801	0.903	9.665	-0.688	-0.688	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.018	-0.033	13.459	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.034	-0.007	16.267	0.027	0.027	0.000	0.000	0.000	0.000
11	A	36	ASP	-1	-0.853	-0.941	18.392	0.193	0.193	0.000	0.000	0.000	0.000
12	A	37	GLU	-1	-0.814	-0.868	13.690	0.306	0.306	0.000	0.000	0.000	0.000
13	A	38	ILE	0	-0.039	-0.018	13.695	0.035	0.035	0.000	0.000	0.000	0.000
14	A	39	PHE	0	0.005	-0.003	14.951	0.010	0.010	0.000	0.000	0.000	0.000
15	A	40	ASP	-1	-0.883	-0.949	15.736	0.215	0.215	0.000	0.000	0.000	0.000
16	A	41	ASP	-1	-0.853	-0.904	10.683	0.590	0.590	0.000	0.000	0.000	0.000
17	A	42	HIS	0	-0.030	-0.024	13.621	0.053	0.053	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.004	0.001	16.335	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	44	ASN	0	-0.038	-0.012	13.330	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	45	ASN	0	0.001	0.000	12.252	0.052	0.052	0.000	0.000	0.000	0.000
21	A	46	PHE	0	0.050	0.040	15.722	0.001	0.001	0.000	0.000	0.000	0.000
22	A	47	ASN	0	0.011	0.001	18.898	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	48	ARG	1	0.884	0.931	12.948	-0.634	-0.634	0.000	0.000	0.000	0.000
24	A	49	GLN	0	-0.029	-0.014	18.076	0.010	0.010	0.000	0.000	0.000	0.000
25	A	50	GLN	0	0.031	0.011	19.750	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.038	-0.020	20.590	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	52	SER	0	-0.062	-0.049	19.238	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	53	ALA	0	0.015	0.015	21.826	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.036	0.012	24.878	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	55	ARG	1	0.947	0.978	21.236	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	56	LEU	0	0.013	0.010	24.972	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.038	0.006	26.957	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.898	0.965	29.285	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	59	GLU	-1	-0.898	-0.972	27.842	0.132	0.132	0.000	0.000	0.000	0.000
35	A	60	PHE	0	0.021	0.023	30.473	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	61	ASN	0	-0.008	-0.021	32.041	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	62	ASN	0	-0.027	-0.008	33.275	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	63	TYR	0	-0.045	-0.048	33.090	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	64	ILE	0	0.074	0.041	35.169	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	65	ARG	1	0.880	0.939	37.827	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	66	CYS	0	-0.096	-0.051	37.536	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	67	VAL	0	0.033	0.029	37.711	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	68	ARG	1	0.901	0.949	40.377	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	69	ALA	0	-0.011	-0.008	43.160	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	70	ALA	0	0.000	0.005	42.161	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	71	GLN	0	0.038	0.022	44.191	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	72	ALA	0	-0.045	-0.028	46.131	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	73	ALA	0	0.010	0.008	47.083	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	74	SER	0	0.008	-0.004	46.966	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.775	0.880	49.009	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	76	THR	0	0.043	0.009	51.937	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.054	-0.007	50.032	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	78	MET	0	0.044	0.008	51.642	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.829	-0.894	54.336	0.047	0.047	0.000	0.000	0.000	0.000
55	A	80	SER	0	-0.049	-0.028	56.617	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.041	-0.013	54.565	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	82	CYS	0	-0.070	-0.050	57.270	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-1.016	-0.997	59.931	0.032	0.032	0.000	0.000	0.000	0.000
59	A	84	ILE	0	0.004	0.004	60.078	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	85	TYR	0	-0.078	-0.050	59.741	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.831	-0.910	63.031	0.028	0.028	0.000	0.000	0.000	0.000
62	A	87	PRO	0	-0.004	-0.031	66.417	0.000	0.000	0.000	0.000	0.000	0.000
63	A	88	GLN	0	-0.082	-0.057	68.059	0.001	0.001	0.000	0.000	0.000	0.000
64	A	89	TRP	0	-0.060	-0.004	63.024	0.000	0.000	0.000	0.000	0.000	0.000
65	A	90	SER	0	0.025	-0.013	65.479	0.001	0.001	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.012	0.001	62.037	0.001	0.001	0.000	0.000	0.000	0.000
67	A	92	TYR	0	0.035	0.049	61.504	0.002	0.002	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.886	-0.960	62.273	0.039	0.039	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.053	-0.039	59.593	0.002	0.002	0.000	0.000	0.000	0.000
70	A	95	LEU	0	0.025	0.035	57.040	0.003	0.003	0.000	0.000	0.000	0.000
71	A	96	GLN	0	0.044	0.021	57.376	0.002	0.002	0.000	0.000	0.000	0.000
72	A	97	ALA	0	-0.037	-0.014	57.839	0.002	0.002	0.000	0.000	0.000	0.000
73	A	98	GLN	0	-0.011	-0.011	52.783	0.005	0.005	0.000	0.000	0.000	0.000
74	A	99	THR	0	0.032	0.007	52.875	0.003	0.003	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.015	0.010	53.085	0.002	0.002	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.021	-0.020	51.843	0.003	0.003	0.000	0.000	0.000	0.000
77	A	102	SER	0	0.038	0.010	48.825	0.005	0.005	0.000	0.000	0.000	0.000
78	A	103	GLU	-1	-0.872	-0.928	48.494	0.060	0.060	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.047	-0.019	49.296	0.002	0.002	0.000	0.000	0.000	0.000
80	A	105	LEU	0	0.012	0.019	45.153	0.004	0.004	0.000	0.000	0.000	0.000
81	A	106	TRP	0	0.022	-0.005	41.883	0.008	0.008	0.000	0.000	0.000	0.000
82	A	107	ALA	0	-0.028	-0.019	44.492	0.003	0.003	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.834	-0.900	43.624	0.096	0.096	0.000	0.000	0.000	0.000
84	A	109	PHE	0	-0.039	-0.003	36.987	0.005	0.005	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.031	0.004	40.257	0.006	0.006	0.000	0.000	0.000	0.000
86	A	111	HIS	0	-0.055	-0.016	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	LYS	1	0.901	0.917	38.931	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.035	-0.011	35.296	0.009	0.009	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.018	-0.035	36.903	0.006	0.006	0.000	0.000	0.000	0.000
90	A	115	ASP	-1	-0.845	-0.896	39.325	0.110	0.110	0.000	0.000	0.000	0.000
91	A	116	GLN	0	-0.023	-0.040	37.294	0.004	0.004	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.020	0.001	32.178	0.009	0.009	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.025	0.011	33.284	0.011	0.011	0.000	0.000	0.000	0.000
94	A	119	ILE	0	0.042	0.028	34.325	0.006	0.006	0.000	0.000	0.000	0.000
95	A	120	PRO	0	0.022	0.016	32.348	0.004	0.004	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.012	0.016	28.219	0.010	0.010	0.000	0.000	0.000	0.000
97	A	122	ASN	0	0.022	0.020	30.515	0.011	0.011	0.000	0.000	0.000	0.000
98	A	123	THR	0	-0.049	-0.031	32.936	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	124	TYR	0	-0.001	0.018	22.661	0.011	0.011	0.000	0.000	0.000	0.000
100	A	125	THR	0	-0.005	-0.038	27.934	0.012	0.012	0.000	0.000	0.000	0.000
101	A	126	GLY	0	-0.007	0.006	29.012	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	127	GLN	0	0.004	-0.003	27.610	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	128	PHE	0	-0.004	0.004	22.655	0.000	0.000	0.000	0.000	0.000	0.000
104	A	129	PRO	0	-0.017	-0.019	27.508	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	130	GLU	-1	-0.942	-0.967	30.097	0.125	0.125	0.000	0.000	0.000	0.000
106	A	131	MET	0	0.031	0.034	25.112	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.948	0.976	26.190	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.953	0.983	27.404	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.761	0.854	28.560	-0.168	-0.168	0.000	0.000	0.000	0.000
110	A	135	VAL	0	0.060	0.030	23.674	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.925	-0.976	26.622	0.116	0.116	0.000	0.000	0.000	0.000
112	A	137	LYS	1	0.864	0.935	28.814	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	138	ARG	1	0.873	0.943	22.587	-0.182	-0.182	0.000	0.000	0.000	0.000
114	A	139	ASN	0	0.043	0.000	23.798	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.921	0.977	27.585	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	141	LYS	1	0.856	0.903	31.332	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	142	LEU	0	0.044	0.046	25.376	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	143	ILE	0	0.020	0.000	29.015	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	144	ASP	-1	-0.893	-0.918	31.216	0.063	0.063	0.000	0.000	0.000	0.000
120	A	145	TYR	0	0.016	0.004	29.907	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.849	-0.938	28.798	0.083	0.083	0.000	0.000	0.000	0.000
122	A	147	GLY	0	-0.036	-0.018	32.361	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	148	GLN	0	-0.055	-0.048	35.296	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	149	ARG	1	0.926	0.978	32.840	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	150	HIS	0	0.039	0.014	34.992	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	151	SER	0	-0.017	-0.002	36.607	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	152	PHE	0	-0.007	0.002	39.404	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	153	GLN	0	0.036	0.010	34.906	0.002	0.002	0.000	0.000	0.000	0.000
129	A	154	ASN	0	-0.051	-0.024	39.884	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.021	0.025	42.262	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.055	-0.046	40.728	0.000	0.000	0.000	0.000	0.000	0.000
132	A	157	ALA	0	-0.029	-0.002	42.889	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	158	ASN	0	-0.041	-0.032	44.823	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	159	ALA	0	0.014	0.016	47.586	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	160	ASN	0	-0.034	-0.009	47.535	0.000	0.000	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.889	0.948	49.627	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.954	0.940	49.802	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.914	0.961	51.418	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	164	ASP	-1	-0.817	-0.883	53.951	0.020	0.020	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.765	-0.844	48.982	0.034	0.034	0.000	0.000	0.000	0.000
141	A	166	VAL	0	0.077	0.036	52.177	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	LYS	1	0.944	0.956	51.486	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	168	LEU	0	0.051	0.030	49.421	0.001	0.001	0.000	0.000	0.000	0.000
144	A	169	THR	0	0.007	-0.010	46.299	0.002	0.002	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.787	0.881	46.495	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	171	GLY	0	0.108	0.065	45.487	0.001	0.001	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.857	0.918	42.480	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.917	-0.972	42.074	0.048	0.048	0.000	0.000	0.000	0.000
149	A	174	GLN	0	0.009	0.012	41.860	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.004	0.003	36.240	0.003	0.003	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.851	-0.907	37.514	0.075	0.075	0.000	0.000	0.000	0.000
152	A	177	GLU	-1	-0.911	-0.938	38.330	0.073	0.073	0.000	0.000	0.000	0.000
153	A	178	ALA	0	-0.050	-0.031	35.653	0.006	0.006	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.846	0.898	32.639	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	180	ARG	1	0.930	0.973	33.186	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	181	THR	0	-0.041	-0.031	34.163	0.008	0.008	0.000	0.000	0.000	0.000
157	A	182	TYR	0	0.009	-0.001	25.378	0.008	0.008	0.000	0.000	0.000	0.000
158	A	183	GLU	-1	-0.855	-0.928	29.466	0.113	0.113	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.026	0.008	29.242	0.010	0.010	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.008	0.004	29.311	0.006	0.006	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.036	0.008	23.810	0.017	0.017	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.027	-0.030	24.685	0.017	0.017	0.000	0.000	0.000	0.000
163	A	188	GLU	-1	-0.834	-0.905	25.565	0.152	0.152	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.028	-0.019	23.564	0.009	0.009	0.000	0.000	0.000	0.000
165	A	190	HIS	0	-0.039	-0.022	18.477	0.032	0.032	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.893	-0.922	20.892	0.244	0.244	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.872	-0.946	23.022	0.191	0.191	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.041	-0.018	20.189	0.009	0.009	0.000	0.000	0.000	0.000
169	A	194	PRO	0	0.001	0.000	17.554	0.023	0.023	0.000	0.000	0.000	0.000
170	A	195	ALA	0	0.045	0.037	19.237	0.021	0.021	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.011	0.003	22.411	0.005	0.005	0.000	0.000	0.000	0.000
172	A	197	TYR	0	0.035	0.038	12.987	0.017	0.017	0.000	0.000	0.000	0.000
173	A	198	ASP	-1	-0.853	-0.917	17.359	0.526	0.526	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.083	-0.057	19.844	0.000	0.000	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.855	0.919	14.819	-0.619	-0.619	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.015	-0.002	17.142	0.000	0.000	0.000	0.000	0.000	0.000
177	A	202	LEU	0	0.055	0.020	21.143	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	203	PHE	0	0.038	0.024	24.547	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.006	0.004	20.993	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	205	VAL	0	-0.015	0.002	22.822	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.029	-0.028	25.276	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	207	ASN	0	-0.064	-0.030	27.734	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.047	0.006	23.621	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.020	0.018	27.990	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.002	-0.012	30.045	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	211	LEU	0	0.003	0.010	29.120	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	212	PHE	0	-0.006	-0.031	25.640	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	213	ALA	0	0.039	0.033	31.590	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.052	-0.027	34.642	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.797	-0.882	32.844	0.130	0.130	0.000	0.000	0.000	0.000
191	A	216	GLN	0	-0.046	-0.016	34.696	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	217	VAL	0	0.008	0.002	36.369	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	218	PHE	0	0.018	0.012	39.178	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	219	HIS	0	0.000	-0.002	36.206	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	220	ASN	0	-0.051	-0.016	39.687	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	221	GLU	-1	-0.821	-0.898	41.360	0.085	0.085	0.000	0.000	0.000	0.000
197	A	222	THR	0	0.035	-0.007	43.274	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	223	ALA	0	-0.034	-0.011	42.545	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	224	LYS	1	0.792	0.875	44.594	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	225	ILE	0	-0.013	0.010	47.441	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	226	TYR	0	0.016	-0.003	46.208	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	227	SER	0	0.037	0.032	48.412	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.934	-0.973	50.093	0.048	0.048	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.032	-0.026	51.265	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-0.947	-0.975	49.887	0.052	0.052	0.000	0.000	0.000	0.000
206	A	231	ALA	0	-0.009	0.004	53.348	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	232	ILE	0	-0.078	-0.055	55.829	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	233	VAL	0	0.042	0.025	56.326	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.925	-0.948	56.852	0.036	0.036	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.854	0.935	58.052	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	236	LEU	0	0.032	0.033	61.545	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	237	ALA	0	0.012	0.014	60.477	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.023	-0.024	61.889	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.955	-0.948	64.346	0.029	0.029	0.000	0.000	0.000	0.000
215	A	240	SER	0	0.003	-0.011	66.362	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	241	GLN	0	-0.066	-0.029	64.331	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.872	0.957	67.675	-0.027	-0.027	0.000	0.000	0.000	0.000

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