FMO DATABASE

FMODB ID: 37J5L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2931530.763914
FMO2-HF: Nuclear repulsion	2837108.016975
FMO2-HF: Total energy	-94422.746939
FMO2-MP2: Total energy	-94700.292194

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.
-34.056	-29.72	0.776	-1.956	-3.156	0.004

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 : -1.014 / q_NPA : -1.014

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	-0.054	-0.018	2.312	-8.464	-4.678	0.769	-1.877	-2.678	0.004
4	A	7	VAL	0	0.052	0.034	3.917	6.764	7.223	0.008	-0.076	-0.392	0.000
5	A	8	ARG	1	0.929	0.974	6.656	-32.081	-32.081	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.077	0.053	8.646	-1.353	-1.353	0.000	0.000	0.000	0.000
7	A	10	ASN	0	-0.039	-0.049	11.832	1.254	1.254	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.772	0.876	8.474	-32.317	-32.317	0.000	0.000	0.000	0.000
9	A	12	TYR	0	0.064	0.021	10.739	-0.617	-0.617	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.058	0.021	12.382	-1.198	-1.198	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.148	-0.076	15.352	-0.933	-0.933	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.849	-0.944	11.128	25.396	25.396	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.012	-0.016	15.465	-0.723	-0.723	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.018	-0.007	17.906	-0.751	-0.751	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.038	-0.015	20.419	-0.689	-0.689	0.000	0.000	0.000	0.000
16	A	19	CYS	0	-0.013	-0.005	20.366	-0.519	-0.519	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.067	-0.044	19.681	1.105	1.105	0.000	0.000	0.000	0.000
18	A	21	ARG	1	1.008	0.990	11.066	-24.248	-24.248	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.986	0.972	17.359	-15.368	-15.368	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.799	-0.846	20.024	12.889	12.889	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.047	0.028	17.281	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.848	-0.924	16.334	18.695	18.695	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.940	0.985	18.951	-13.213	-13.213	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.016	0.009	21.082	-0.528	-0.528	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.029	-0.020	15.627	-0.350	-0.350	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.914	-0.959	19.955	12.892	12.892	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.134	-0.046	22.329	-0.606	-0.606	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.016	-0.012	22.826	-0.411	-0.411	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.033	-0.020	23.235	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.006	0.005	17.468	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.038	-0.014	19.438	-0.164	-0.164	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.059	0.037	12.100	0.193	0.193	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.005	-0.018	14.276	-0.613	-0.613	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.027	-0.006	18.327	-0.408	-0.408	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.936	0.957	18.486	-14.758	-14.758	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.928	0.982	19.112	-11.683	-11.683	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.036	-0.015	16.087	0.201	0.201	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.053	-0.039	16.011	-1.122	-1.122	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.032	0.014	15.005	1.325	1.325	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.047	-0.022	12.250	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.830	-0.912	10.286	23.139	23.139	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.001	-0.018	4.719	4.882	4.973	-0.001	-0.003	-0.086	0.000
43	A	46	VAL	0	-0.002	-0.004	7.844	-2.354	-2.354	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.849	0.895	6.557	-22.840	-22.840	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.036	0.001	7.188	-2.156	-2.156	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.016	0.008	10.363	-1.497	-1.497	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.833	-0.881	11.032	22.696	22.696	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.058	0.038	13.845	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.026	0.008	13.957	-0.151	-0.151	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.839	0.921	17.150	-13.027	-13.027	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.054	0.030	19.722	0.179	0.179	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.023	-0.002	22.011	-0.474	-0.474	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.014	0.008	25.003	-0.354	-0.354	0.000	0.000	0.000	0.000
54	A	57	GLN	0	0.034	0.019	23.876	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.018	-0.012	20.425	0.468	0.468	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.023	-0.016	16.991	-0.316	-0.316	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.900	-0.947	17.846	14.962	14.962	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.028	-0.010	13.612	0.411	0.411	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.838	0.901	13.524	-20.924	-20.924	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.844	-0.913	15.367	17.773	17.773	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.030	-0.009	16.904	0.022	0.022	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.893	-0.963	17.806	14.770	14.770	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.878	-0.938	19.448	13.654	13.654	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.114	-0.033	18.390	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.036	0.015	20.430	-0.716	-0.716	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.047	-0.036	21.246	0.670	0.670	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.057	0.051	24.025	-0.318	-0.318	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.036	-0.032	27.216	0.292	0.292	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.009	0.002	29.728	-0.290	-0.290	0.000	0.000	0.000	0.000
70	A	73	ASN	0	-0.045	-0.026	32.353	0.166	0.166	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.814	0.909	33.283	-9.122	-9.122	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.063	0.028	35.504	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.002	-0.010	38.254	0.172	0.172	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.017	-0.014	39.751	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.018	0.024	34.313	0.022	0.022	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.003	-0.014	32.754	0.086	0.086	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.051	-0.034	29.405	0.157	0.157	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.089	-0.099	28.626	0.571	0.571	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.030	-0.003	24.457	0.065	0.065	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.968	-0.927	27.821	10.231	10.231	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.823	-0.920	30.005	10.095	10.095	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.032	-0.011	32.902	-0.276	-0.276	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.871	-0.939	34.064	8.198	8.198	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.950	0.970	35.543	-7.578	-7.578	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.829	-0.904	37.532	7.926	7.926	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.049	-0.034	31.963	0.344	0.344	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.005	-0.022	29.303	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.010	-0.005	27.509	0.076	0.076	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.809	-0.897	30.295	9.533	9.533	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.081	-0.033	33.546	-0.258	-0.258	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.067	-0.030	29.562	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.024	-0.002	32.764	0.050	0.050	0.000	0.000	0.000	0.000
93	A	96	HIS	0	0.020	0.015	27.632	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.009	0.008	29.848	0.073	0.073	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.867	0.927	23.606	-12.715	-12.715	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.974	0.995	19.483	-14.734	-14.734	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.009	-0.010	22.971	0.613	0.613	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.035	-0.026	17.882	-0.255	-0.255	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.017	0.016	23.503	0.232	0.232	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.026	-0.003	20.703	0.503	0.503	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.007	-0.004	23.281	-0.444	-0.444	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.927	0.944	25.194	-11.694	-11.694	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.013	0.027	28.620	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.790	-0.867	32.095	9.133	9.133	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.822	0.922	35.037	-8.288	-8.288	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.744	-0.867	37.253	8.091	8.091	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.048	-0.039	35.998	-0.253	-0.253	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.037	-0.018	36.765	-0.163	-0.163	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.031	0.026	35.940	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.025	0.028	30.548	0.103	0.103	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.045	-0.028	28.067	0.124	0.124	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.067	0.047	24.060	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.006	-0.006	24.774	0.067	0.067	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.004	-0.012	19.592	0.340	0.340	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.056	0.029	19.909	0.252	0.252	0.000	0.000	0.000	0.000
116	A	119	HIS	0	0.064	0.052	12.552	0.721	0.721	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.002	-0.014	15.403	-0.268	-0.268	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.881	-0.932	10.497	29.534	29.534	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.011	0.008	13.377	0.249	0.249	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.006	0.013	16.594	-0.648	-0.648	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.012	-0.020	15.122	-1.545	-1.545	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.935	0.984	11.055	-25.767	-25.767	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.090	0.056	17.006	-0.678	-0.678	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.073	-0.043	20.101	-0.922	-0.922	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.762	0.871	16.052	-19.713	-19.713	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.006	0.002	20.718	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.028	-0.016	20.073	-0.333	-0.333	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.025	-0.017	17.055	0.588	0.588	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.862	-0.927	20.500	11.852	11.852	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.085	0.053	20.060	-0.486	-0.486	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.781	-0.883	24.986	10.028	10.028	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.785	0.894	24.274	-12.704	-12.704	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.821	-0.895	30.123	8.718	8.718	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.032	0.010	30.629	0.084	0.084	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.003	0.000	36.534	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.009	-0.003	39.381	0.015	0.015	0.000	0.000	0.000	0.000
137	A	140	THR	0	-0.031	-0.008	42.027	-0.188	-0.188	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.002	-0.001	44.948	0.092	0.092	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.759	-0.858	47.416	6.364	6.364	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.838	0.898	50.676	-6.454	-6.454	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.017	0.005	50.982	0.109	0.109	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.023	0.018	46.784	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	0.005	0.004	50.127	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.868	-0.944	48.699	6.522	6.522	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.891	-0.944	47.675	6.647	6.647	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.016	-0.004	44.142	0.146	0.146	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.015	-0.001	43.776	0.169	0.169	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.862	0.924	43.031	-6.447	-6.447	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.040	0.014	42.512	0.199	0.199	0.000	0.000	0.000	0.000
150	A	153	MET	0	-0.032	-0.006	39.902	0.197	0.197	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.069	-0.046	38.827	0.238	0.238	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.054	-0.039	37.915	0.283	0.283	0.000	0.000	0.000	0.000
153	A	156	GLY	0	-0.021	0.007	36.497	0.075	0.075	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.022	0.008	37.166	-0.203	-0.203	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.021	0.001	37.061	0.322	0.322	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.013	0.013	34.211	-0.108	-0.108	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.054	-0.028	32.723	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.024	0.008	33.683	0.261	0.261	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.014	-0.009	31.007	0.162	0.162	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.012	-0.004	33.331	-0.313	-0.313	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.047	-0.010	32.736	0.262	0.262	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.868	0.938	26.138	-12.178	-12.178	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.977	0.994	32.004	-8.927	-8.927	0.000	0.000	0.000	0.000
164	A	167	CYS	0	-0.059	-0.029	33.108	0.280	0.280	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.931	0.969	32.927	-9.982	-9.982	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.041	0.022	37.238	0.089	0.089	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.876	0.945	40.331	-7.551	-7.551	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.931	0.971	43.095	-6.336	-6.336	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.832	-0.897	43.382	7.440	7.440	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.030	0.020	47.203	-0.148	-0.148	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.010	-0.017	49.713	0.082	0.082	0.000	0.000	0.000	0.000
172	A	175	PHE	0	0.062	0.019	50.108	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.002	0.010	44.790	0.106	0.106	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.014	-0.010	40.200	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.864	0.918	38.623	-7.906	-7.906	0.000	0.000	0.000	0.000
176	A	179	ILE	0	0.000	-0.009	36.087	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.033	-0.016	32.103	0.089	0.089	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.012	-0.002	31.078	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.023	0.016	25.928	0.073	0.073	0.000	0.000	0.000	0.000
180	A	183	GLN	0	0.032	0.011	25.989	0.216	0.216	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.020	-0.004	27.511	-0.297	-0.297	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.008	0.017	28.386	0.202	0.202	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.062	0.015	30.218	-0.457	-0.457	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.837	0.891	32.011	-8.704	-8.704	0.000	0.000	0.000	0.000
185	A	188	GLN	0	0.015	0.017	31.559	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	189	ILE	0	0.085	0.030	34.770	-0.205	-0.205	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.870	0.926	37.434	-8.409	-8.409	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.938	0.964	35.654	-8.986	-8.986	0.000	0.000	0.000	0.000
189	A	192	MET	0	-0.041	-0.008	36.630	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	193	CYS	0	-0.048	-0.023	40.046	-0.179	-0.179	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.903	-0.949	42.661	7.519	7.519	0.000	0.000	0.000	0.000
192	A	195	HIS	0	-0.050	-0.004	42.422	-0.163	-0.163	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.037	-0.026	42.135	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.019	0.014	46.785	-0.142	-0.142	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.062	-0.044	46.212	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.787	-0.885	45.825	6.865	6.865	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.047	-0.032	41.151	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.786	0.873	44.413	-6.672	-6.672	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.846	0.925	42.456	-7.478	-7.478	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.015	-0.016	36.862	0.015	0.015	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.783	-0.878	38.286	7.884	7.884	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.820	0.910	28.988	-10.652	-10.652	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.024	0.003	35.255	0.069	0.069	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.795	0.866	31.315	-9.946	-9.946	0.000	0.000	0.000	0.000
205	A	208	ILE	0	-0.070	-0.015	26.318	0.042	0.042	0.000	0.000	0.000	0.000
206	A	209	MET	0	-0.010	0.003	22.651	0.191	0.191	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.001	0.004	25.834	-0.709	-0.709	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.053	0.056	27.584	-0.322	-0.322	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.020	-0.041	30.315	-0.158	-0.158	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.026	-0.007	33.586	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	214	SER	0	-0.032	-0.009	35.851	-0.216	-0.216	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.037	0.014	37.487	0.136	0.136	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.028	0.008	33.603	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.021	0.019	37.935	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.003	-0.022	39.105	0.186	0.186	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.048	-0.025	38.052	-0.118	-0.118	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.899	-0.928	37.224	8.088	8.088	0.000	0.000	0.000	0.000
218	A	221	TRP	0	-0.013	-0.034	30.782	0.337	0.337	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.802	0.884	31.035	-10.091	-10.091	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.849	-0.921	27.952	11.296	11.296	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.062	-0.023	24.815	-0.346	-0.346	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.020	-0.025	28.281	0.089	0.089	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.847	-0.940	27.228	11.317	11.317	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.881	-0.929	26.924	10.582	10.582	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.717	-0.811	27.270	10.732	10.732	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.012	-0.002	22.368	0.616	0.616	0.000	0.000	0.000	0.000
227	A	230	ILE	0	0.010	-0.008	23.034	0.885	0.885	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.916	-0.971	23.099	11.956	11.956	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.104	-0.067	20.630	0.384	0.384	0.000	0.000	0.000	0.000
230	A	233	PHE	0	-0.021	-0.031	16.183	0.837	0.837	0.000	0.000	0.000	0.000
231	A	234	LYS	1	0.949	0.995	18.964	-12.812	-12.812	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.110	-0.031	20.975	0.165	0.165	0.000	0.000	0.000	0.000
233	A	236	ILE	0	-0.079	-0.061	15.629	0.416	0.416	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.865	-0.948	15.012	17.610	17.610	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.028	0.022	15.521	-0.265	-0.265	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.004	-0.020	12.891	2.661	2.661	0.000	0.000	0.000	0.000
237	A	240	SER	0	0.007	-0.009	11.587	-1.631	-1.631	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.006	-0.003	9.901	-1.220	-1.220	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.838	-0.891	13.022	18.483	18.483	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.023	0.025	10.602	-1.016	-1.016	0.000	0.000	0.000	0.000

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