FMO DATABASE

FMODB ID: J2QZ9

Calculation Name: 3DH3-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (5s,6r)-5-fluoro-6-hydroxy-pseudouridine-5'-monophosphate

ligand 3-letter code: FHU

PDB ID: 3DH3

Chain ID: A

ChEMBL ID:

UniProt ID: P32684

Base Structure: X-ray

Registration Date: 2023-09-27

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2931353.017592
FMO2-HF: Nuclear repulsion	2836932.506536
FMO2-HF: Total energy	-94420.511056
FMO2-MP2: Total energy	-94698.228495

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-33.7	-28.103	1.364	-2.851	-4.11	0.012

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.993 / q_NPA : -1.015

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	6	SER	0	-0.012	-0.002	2.399	-9.608	-4.968	1.231	-2.573	-3.298	0.012
4	A	7	VAL	0	0.052	0.038	3.366	8.427	9.307	0.134	-0.277	-0.737	0.000
5	A	8	ARG	1	0.920	0.967	6.225	-33.693	-33.693	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.083	0.049	8.669	-1.333	-1.333	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.011	-0.010	11.862	1.288	1.288	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.789	0.877	8.160	-34.076	-34.076	0.000	0.000	0.000	0.000
9	A	12	TYR	0	0.104	0.047	10.342	-1.253	-1.253	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.073	0.023	11.838	-1.288	-1.288	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.127	-0.041	14.725	-0.900	-0.900	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.928	-0.993	10.689	27.170	27.170	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.010	-0.017	14.965	-0.803	-0.803	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.022	-0.009	17.371	-0.797	-0.797	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.031	-0.013	19.898	-0.726	-0.726	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.038	-0.022	19.752	-0.547	-0.547	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.057	-0.033	19.203	1.093	1.093	0.000	0.000	0.000	0.000
18	A	21	ARG	1	1.010	0.995	10.361	-24.975	-24.975	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.969	0.960	16.941	-15.621	-15.621	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.829	-0.887	19.641	12.979	12.979	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.046	0.024	16.906	-0.258	-0.258	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.859	-0.944	16.400	18.738	18.738	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.966	0.997	18.952	-13.210	-13.210	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.007	0.007	20.980	-0.595	-0.595	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.030	-0.020	15.710	-0.359	-0.359	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.926	-0.968	19.955	13.228	13.228	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.142	-0.042	22.309	-0.736	-0.736	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.016	-0.008	22.817	-0.414	-0.414	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.037	-0.026	23.267	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.002	0.009	17.487	0.016	0.016	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.052	-0.016	19.422	-0.173	-0.173	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.058	0.034	11.908	0.187	0.187	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.001	-0.023	14.252	-0.624	-0.624	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.045	-0.011	18.358	-0.445	-0.445	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.941	0.956	18.448	-14.819	-14.819	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.931	0.976	19.115	-11.801	-11.801	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.036	-0.015	16.063	0.204	0.204	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.035	-0.035	15.982	-1.274	-1.274	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.050	0.027	14.969	1.331	1.331	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.050	-0.025	12.200	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.859	-0.924	10.238	23.337	23.337	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.012	-0.028	4.934	5.418	5.495	-0.001	-0.001	-0.075	0.000
43	A	46	VAL	0	0.005	0.007	7.877	-2.592	-2.592	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.906	0.943	6.196	-24.486	-24.486	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.036	0.000	7.136	-2.327	-2.327	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.028	0.001	10.347	-1.569	-1.569	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.842	-0.897	10.912	23.208	23.208	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.043	0.033	13.819	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.040	0.011	14.131	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.891	0.957	17.213	-13.281	-13.281	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.036	0.021	19.640	0.169	0.169	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.051	0.011	22.062	-0.396	-0.396	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.041	-0.011	25.053	-0.360	-0.360	0.000	0.000	0.000	0.000
54	A	57	GLN	0	0.003	-0.003	23.719	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.020	-0.011	20.148	0.456	0.456	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.034	-0.023	16.045	-0.394	-0.394	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.891	-0.947	17.421	15.445	15.445	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.076	-0.032	13.111	0.577	0.577	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.918	0.969	13.391	-21.182	-21.182	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.860	-0.918	14.909	18.320	18.320	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.041	-0.015	16.646	0.039	0.039	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.902	-0.969	17.453	15.110	15.110	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.897	-0.952	18.819	14.388	14.388	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.120	-0.044	18.382	0.037	0.037	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.005	-0.003	20.066	-0.748	-0.748	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.044	-0.042	20.979	0.692	0.692	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.060	0.045	23.737	-0.339	-0.339	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.022	-0.028	26.960	0.291	0.291	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.002	0.001	29.491	-0.286	-0.286	0.000	0.000	0.000	0.000
70	A	73	ASN	0	-0.052	-0.029	32.100	0.157	0.157	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.789	0.871	33.141	-9.140	-9.140	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.058	0.028	35.262	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.011	0.000	38.010	0.181	0.181	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.039	-0.025	39.523	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.028	0.038	33.926	0.019	0.019	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.020	-0.022	32.602	0.090	0.090	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.041	-0.028	29.159	0.161	0.161	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.070	-0.052	28.364	0.553	0.553	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.018	-0.007	24.154	0.068	0.068	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.988	-0.971	27.467	10.270	10.270	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.816	-0.914	29.637	10.097	10.097	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.052	-0.022	32.501	-0.274	-0.274	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.961	-0.983	33.695	8.311	8.311	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.990	0.992	35.178	-7.624	-7.624	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.927	-0.957	37.193	8.000	8.000	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.047	-0.030	31.547	0.370	0.370	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.013	-0.031	28.963	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.001	-0.002	27.101	0.095	0.095	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.801	-0.900	29.922	9.649	9.649	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.079	-0.034	33.147	-0.253	-0.253	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.074	-0.037	29.251	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.021	-0.001	32.367	0.142	0.142	0.000	0.000	0.000	0.000
93	A	96	HIS	0	0.015	0.030	26.936	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.018	0.011	29.590	0.078	0.078	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.938	0.957	22.915	-12.698	-12.698	0.000	0.000	0.000	0.000
96	A	99	ARG	1	1.000	1.009	19.414	-14.805	-14.805	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.020	-0.016	22.538	0.644	0.644	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.028	-0.025	17.554	-0.302	-0.302	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.023	0.018	23.192	0.256	0.256	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.024	0.003	20.465	0.518	0.518	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.029	-0.013	23.074	-0.452	-0.452	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.936	0.941	25.032	-11.771	-11.771	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.012	0.029	28.438	-0.089	-0.089	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.847	-0.920	31.924	9.257	9.257	0.000	0.000	0.000	0.000
105	A	108	LYS	1	1.008	1.012	34.865	-8.241	-8.241	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.763	-0.893	37.036	8.118	8.118	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.045	-0.009	35.811	-0.258	-0.258	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.022	0.021	36.576	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.035	0.033	35.773	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.015	0.026	30.030	0.113	0.113	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.046	-0.030	27.838	0.118	0.118	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.062	0.047	24.122	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.001	-0.010	24.503	0.056	0.056	0.000	0.000	0.000	0.000
114	A	117	THR	0	0.012	0.011	19.476	0.371	0.371	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.070	0.032	19.753	0.124	0.124	0.000	0.000	0.000	0.000
116	A	119	HIS	0	0.031	0.025	12.422	0.891	0.891	0.000	0.000	0.000	0.000
117	A	120	GLY	0	-0.004	-0.012	15.071	-0.327	-0.327	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.886	-0.939	10.076	29.984	29.984	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.034	0.015	13.162	0.117	0.117	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.000	0.010	16.439	-0.734	-0.734	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.024	-0.024	15.118	-1.592	-1.592	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.959	0.997	11.505	-25.606	-25.606	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.091	0.056	17.009	-0.773	-0.773	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.071	-0.042	20.066	-0.965	-0.965	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.873	0.949	16.201	-19.286	-19.286	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.000	-0.003	20.698	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.045	-0.026	20.106	-0.340	-0.340	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.026	-0.006	17.025	0.611	0.611	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.924	-0.963	20.333	11.924	11.924	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.072	0.038	19.680	-0.459	-0.459	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.909	-0.977	24.845	10.254	10.254	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.784	0.889	24.193	-12.765	-12.765	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.894	-0.961	30.114	8.761	8.761	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.027	0.004	30.574	0.094	0.094	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.000	-0.005	36.495	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.004	-0.002	39.525	0.014	0.014	0.000	0.000	0.000	0.000
137	A	140	THR	0	-0.018	-0.014	41.978	-0.117	-0.117	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.021	-0.005	45.216	0.097	0.097	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.797	-0.885	47.371	6.428	6.428	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.926	0.964	50.634	-6.361	-6.361	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.006	0.000	50.972	0.110	0.110	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.027	0.032	46.928	0.006	0.006	0.000	0.000	0.000	0.000
143	A	146	THR	0	0.028	0.017	50.110	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.900	-0.965	48.595	6.468	6.468	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.970	-0.985	47.628	6.571	6.571	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.011	0.003	44.282	0.150	0.150	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.037	0.010	43.438	0.173	0.173	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.944	0.964	42.963	-6.526	-6.526	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.024	0.005	42.510	0.198	0.198	0.000	0.000	0.000	0.000
150	A	153	MET	0	-0.022	-0.003	39.984	0.150	0.150	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.082	-0.056	38.762	0.240	0.240	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.049	-0.038	37.908	0.275	0.275	0.000	0.000	0.000	0.000
153	A	156	GLY	0	-0.022	0.006	36.572	0.074	0.074	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.047	0.016	37.265	-0.204	-0.204	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.018	-0.003	37.202	0.324	0.324	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.019	0.014	34.168	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.065	-0.035	32.463	-0.111	-0.111	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.027	0.010	33.950	0.255	0.255	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.025	-0.008	31.309	0.148	0.148	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.002	0.000	33.554	-0.310	-0.310	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.054	-0.006	32.838	0.253	0.253	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.977	0.980	26.091	-12.128	-12.128	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.974	1.004	32.076	-8.940	-8.940	0.000	0.000	0.000	0.000
164	A	167	CYS	0	-0.058	-0.028	33.085	0.253	0.253	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.993	1.012	33.397	-9.710	-9.710	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.039	0.029	37.072	0.099	0.099	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.892	0.946	40.161	-7.758	-7.758	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.940	0.974	42.939	-6.326	-6.326	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.845	-0.908	43.659	7.417	7.417	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.044	0.023	47.211	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.041	-0.031	49.723	0.081	0.081	0.000	0.000	0.000	0.000
172	A	175	PHE	0	0.077	0.026	50.086	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.019	0.022	44.612	0.106	0.106	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.011	-0.010	40.104	-0.080	-0.080	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.908	0.971	38.621	-7.891	-7.891	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.008	-0.014	36.173	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.012	-0.004	31.961	0.058	0.058	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.043	-0.022	31.042	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.051	0.047	25.909	0.053	0.053	0.000	0.000	0.000	0.000
180	A	183	GLN	0	0.005	-0.007	25.880	0.238	0.238	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.026	-0.004	27.483	-0.287	-0.287	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.009	0.014	28.407	0.201	0.201	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.055	-0.001	30.217	-0.443	-0.443	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.902	0.945	31.955	-8.788	-8.788	0.000	0.000	0.000	0.000
185	A	188	GLN	0	0.024	0.022	31.640	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.079	0.027	34.760	-0.202	-0.202	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.878	0.933	37.424	-8.429	-8.429	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.933	0.971	35.692	-9.026	-9.026	0.000	0.000	0.000	0.000
189	A	192	MET	0	-0.054	-0.009	36.894	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	193	CYS	0	-0.034	-0.015	40.081	-0.174	-0.174	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.899	-0.943	42.831	7.328	7.328	0.000	0.000	0.000	0.000
192	A	195	HIS	0	-0.064	-0.010	42.486	-0.175	-0.175	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.039	-0.026	42.310	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.010	0.004	46.828	-0.142	-0.142	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.101	-0.088	46.267	-0.137	-0.137	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.856	-0.944	45.783	6.898	6.898	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.057	-0.029	41.089	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.873	0.934	44.343	-6.681	-6.681	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.917	0.965	42.563	-7.396	-7.396	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.009	-0.011	36.869	0.015	0.015	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.877	-0.945	38.117	8.076	8.076	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.805	0.905	28.630	-10.747	-10.747	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.018	0.004	35.155	0.067	0.067	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.890	0.939	30.845	-10.087	-10.087	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.057	-0.008	26.158	0.032	0.032	0.000	0.000	0.000	0.000
206	A	209	MET	0	-0.027	0.000	22.860	0.251	0.251	0.000	0.000	0.000	0.000
207	A	210	ASN	0	0.023	0.013	25.840	-0.734	-0.734	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.071	0.062	27.668	-0.325	-0.325	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.023	-0.037	30.223	-0.165	-0.165	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.019	-0.009	33.482	0.019	0.019	0.000	0.000	0.000	0.000
211	A	214	SER	0	-0.021	-0.004	35.705	-0.216	-0.216	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.021	0.008	37.325	0.144	0.144	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.021	0.009	33.447	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.022	0.031	37.718	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.002	-0.029	38.856	0.185	0.185	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.054	-0.028	37.768	-0.119	-0.119	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.895	-0.923	36.934	8.210	8.210	0.000	0.000	0.000	0.000
218	A	221	TRP	0	-0.007	-0.031	30.389	0.332	0.332	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.847	0.928	31.294	-10.039	-10.039	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.863	-0.932	27.503	11.547	11.547	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.072	-0.035	24.511	-0.305	-0.305	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.005	-0.003	28.054	0.050	0.050	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.821	-0.936	27.042	11.452	11.452	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.882	-0.929	26.788	10.737	10.737	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.752	-0.864	27.182	10.932	10.932	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.042	-0.014	22.127	0.653	0.653	0.000	0.000	0.000	0.000
227	A	230	ILE	0	0.008	-0.008	22.918	0.926	0.926	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.915	-0.972	23.056	12.071	12.071	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.094	-0.064	20.634	0.337	0.337	0.000	0.000	0.000	0.000
230	A	233	PHE	0	-0.031	-0.023	16.062	0.848	0.848	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.933	0.987	18.935	-12.782	-12.782	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.117	-0.036	20.692	0.135	0.135	0.000	0.000	0.000	0.000
233	A	236	ILE	0	-0.081	-0.059	15.594	0.475	0.475	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.887	-0.953	14.599	18.096	18.096	0.000	0.000	0.000	0.000
235	A	238	ASN	0	0.002	0.031	15.200	-0.334	-0.334	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.001	-0.032	12.726	2.699	2.699	0.000	0.000	0.000	0.000
237	A	240	SER	0	-0.003	-0.018	11.599	-1.924	-1.924	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.035	-0.021	9.951	-1.218	-1.218	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.887	-0.930	13.137	18.473	18.473	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.003	0.016	10.730	-1.127	-1.127	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)