FMO DATABASE

FMODB ID: 16N5Z

Calculation Name: 1ZE2-B-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: FHU

PDB ID: 1ZE2

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WZW0

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	218
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2558103.74521
FMO2-HF: Nuclear repulsion	2471516.23477
FMO2-HF: Total energy	-86587.510439
FMO2-MP2: Total energy	-86843.817072

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-5.326	-0.89	6.225	-2.848	-7.812	-0.004

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.007

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	B	3	HIS	0	0.068	0.009	2.899	-4.138	-2.128	4.468	-1.879	-4.599	0.003
4	B	4	GLY	0	0.005	-0.005	4.554	0.101	0.152	-0.001	-0.010	-0.039	0.000
5	B	5	ILE	0	-0.017	0.002	8.223	0.052	0.052	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.002	0.022	11.061	-0.024	-0.024	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.027	-0.003	12.909	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.032	0.015	15.915	-0.004	-0.004	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.048	-0.038	17.815	0.010	0.010	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.752	0.895	20.332	0.025	0.025	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.056	0.035	22.464	0.007	0.007	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.801	0.837	25.498	0.016	0.016	0.000	0.000	0.000	0.000
13	B	13	GLY	0	0.018	0.013	28.078	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.017	0.018	22.694	0.000	0.000	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.043	-0.075	22.606	0.012	0.012	0.000	0.000	0.000	0.000
16	B	16	SER	0	0.043	-0.004	20.519	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	17	HIS	0	-0.058	-0.043	16.726	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.769	-0.835	17.870	-0.105	-0.105	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.034	0.028	15.855	-0.021	-0.021	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.013	-0.008	13.071	-0.027	-0.027	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.833	-0.914	13.177	-0.280	-0.280	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.800	-0.909	13.869	-0.247	-0.247	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.006	-0.008	9.539	-0.032	-0.032	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.710	0.864	8.940	0.113	0.113	0.000	0.000	0.000	0.000
25	B	25	LYS	1	0.923	0.978	9.569	0.109	0.109	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.833	0.918	10.765	0.084	0.084	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.045	0.020	5.716	-0.029	-0.029	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.940	0.998	6.078	0.144	0.144	0.000	0.000	0.000	0.000
29	B	29	THR	0	-0.016	-0.017	3.038	-1.148	-0.696	0.030	-0.075	-0.406	0.000
30	B	30	ARG	1	0.936	0.962	5.849	0.697	0.697	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.916	0.972	5.383	-1.011	-1.011	0.000	0.000	0.000	0.000
32	B	32	VAL	0	0.057	0.033	7.370	0.033	0.033	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.015	0.018	10.101	0.003	0.003	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.023	0.021	13.602	0.015	0.015	0.000	0.000	0.000	0.000
35	B	35	GLY	0	0.010	-0.001	16.229	0.018	0.018	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.023	-0.031	17.754	0.002	0.002	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.053	-0.020	21.284	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.004	0.001	23.044	0.006	0.006	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.832	-0.891	24.661	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.039	0.005	26.549	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	PHE	0	0.013	0.002	27.590	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.035	-0.013	28.539	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	CYM	-1	-0.743	-0.746	26.239	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.016	-0.012	25.085	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.027	0.041	20.572	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.095	-0.049	18.084	0.007	0.007	0.000	0.000	0.000	0.000
47	B	47	ILE	0	0.007	0.008	15.436	-0.007	-0.007	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.025	-0.007	11.190	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.041	0.031	10.706	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.022	0.003	4.958	0.024	0.024	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.068	-0.002	2.745	-0.356	1.410	1.729	-0.865	-2.631	-0.007
52	B	52	GLN	0	-0.017	-0.017	4.963	-0.876	-0.876	0.000	0.000	0.000	0.000
53	B	53	GLY	0	0.019	0.013	6.880	-0.246	-0.246	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.047	-0.021	8.842	-0.147	-0.147	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.862	0.927	10.153	-0.746	-0.746	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.018	0.012	11.921	-0.055	-0.055	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.002	0.021	13.779	-0.047	-0.047	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.923	-0.985	15.587	0.167	0.167	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.056	0.037	16.979	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	60	TYR	0	0.075	0.038	14.982	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.862	0.924	20.356	-0.105	-0.105	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.890	-0.944	23.129	0.074	0.074	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.006	0.010	20.969	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.907	0.968	25.285	-0.039	-0.039	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.758	0.881	23.992	-0.042	-0.042	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.065	0.040	28.196	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	TYR	0	-0.002	0.024	28.384	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	108	GLY	0	0.067	0.026	41.051	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	109	GLU	-1	-0.864	-0.962	40.026	0.027	0.027	0.000	0.000	0.000	0.000
70	B	110	TYR	0	-0.009	0.003	38.797	0.001	0.001	0.000	0.000	0.000	0.000
71	B	111	ASP	-1	-0.790	-0.900	40.145	0.022	0.022	0.000	0.000	0.000	0.000
72	B	112	GLN	0	0.001	0.008	37.290	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	113	VAL	0	0.032	0.013	39.183	0.002	0.002	0.000	0.000	0.000	0.000
74	B	114	PRO	0	-0.078	-0.040	34.823	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	115	PRO	0	0.042	0.025	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	116	ALA	0	0.072	0.048	36.009	0.000	0.000	0.000	0.000	0.000	0.000
77	B	117	TYR	0	0.006	0.000	33.403	0.000	0.000	0.000	0.000	0.000	0.000
78	B	118	SER	0	0.012	-0.015	31.368	0.001	0.001	0.000	0.000	0.000	0.000
79	B	119	ALA	0	-0.036	-0.024	26.690	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	120	LYS	1	0.926	0.958	28.746	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	121	LYS	1	0.950	0.974	26.920	-0.022	-0.022	0.000	0.000	0.000	0.000
82	B	122	TYR	0	0.024	0.014	32.577	0.001	0.001	0.000	0.000	0.000	0.000
83	B	123	LYS	1	0.977	0.989	35.656	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	124	GLY	0	0.038	0.037	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	125	GLU	-1	-0.811	-0.923	31.135	0.001	0.001	0.000	0.000	0.000	0.000
86	B	126	ARG	1	0.828	0.915	23.963	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	127	LEU	0	0.089	0.033	31.033	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	128	TYR	0	0.011	0.001	26.098	0.000	0.000	0.000	0.000	0.000	0.000
89	B	129	LYS	1	0.842	0.915	31.015	0.014	0.014	0.000	0.000	0.000	0.000
90	B	130	LEU	0	0.016	0.016	32.847	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	131	ALA	0	0.031	0.009	35.995	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	132	ARG	1	0.913	0.955	31.603	0.025	0.025	0.000	0.000	0.000	0.000
93	B	133	GLU	-1	-0.869	-0.916	35.540	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	134	GLY	0	0.028	0.022	38.270	0.000	0.000	0.000	0.000	0.000	0.000
95	B	135	LYS	1	0.891	0.946	39.274	0.012	0.012	0.000	0.000	0.000	0.000
96	B	136	ILE	0	0.017	0.010	39.877	0.001	0.001	0.000	0.000	0.000	0.000
97	B	137	ILE	0	0.008	0.012	39.005	0.001	0.001	0.000	0.000	0.000	0.000
98	B	138	ASN	0	-0.040	-0.021	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	139	LEU	0	-0.022	-0.021	35.844	0.001	0.001	0.000	0.000	0.000	0.000
100	B	140	PRO	0	0.042	0.012	39.636	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	141	PRO	0	0.010	0.018	39.109	0.001	0.001	0.000	0.000	0.000	0.000
102	B	142	LYS	1	0.921	0.969	32.083	-0.033	-0.033	0.000	0.000	0.000	0.000
103	B	143	ARG	1	0.874	0.925	37.229	-0.024	-0.024	0.000	0.000	0.000	0.000
104	B	144	VAL	0	-0.130	-0.053	34.553	0.003	0.003	0.000	0.000	0.000	0.000
105	B	145	LYS	1	0.915	0.968	34.843	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	146	ILE	0	-0.022	-0.014	36.244	0.000	0.000	0.000	0.000	0.000	0.000
107	B	147	PHE	0	-0.021	-0.016	32.543	0.001	0.001	0.000	0.000	0.000	0.000
108	B	148	LYS	1	0.937	0.962	35.015	-0.024	-0.024	0.000	0.000	0.000	0.000
109	B	149	ILE	0	0.052	0.040	37.715	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	162	ARG	1	0.922	0.952	31.789	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	163	VAL	0	-0.023	-0.020	34.524	0.001	0.001	0.000	0.000	0.000	0.000
112	B	164	GLU	-1	-0.816	-0.882	31.931	0.029	0.029	0.000	0.000	0.000	0.000
113	B	165	VAL	0	-0.016	-0.025	30.915	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	166	SER	0	0.033	0.030	30.841	0.003	0.003	0.000	0.000	0.000	0.000
115	B	167	PRO	0	0.050	0.007	27.326	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	168	GLY	0	-0.096	-0.055	28.372	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	169	THR	0	0.031	0.022	30.072	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	170	TYR	0	-0.015	-0.006	29.995	0.001	0.001	0.000	0.000	0.000	0.000
119	B	171	ILE	0	0.078	0.042	32.137	0.000	0.000	0.000	0.000	0.000	0.000
120	B	172	ARG	1	0.845	0.925	31.025	0.005	0.005	0.000	0.000	0.000	0.000
121	B	192	VAL	0	-0.008	-0.013	28.599	0.001	0.001	0.000	0.000	0.000	0.000
122	B	193	ARG	1	0.804	0.899	22.768	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	194	GLU	-1	-0.765	-0.903	25.927	0.007	0.007	0.000	0.000	0.000	0.000
124	B	195	SER	0	0.063	0.029	24.770	0.001	0.001	0.000	0.000	0.000	0.000
125	B	196	VAL	0	-0.097	-0.039	21.737	0.001	0.001	0.000	0.000	0.000	0.000
126	B	197	GLY	0	0.006	0.002	22.398	0.006	0.006	0.000	0.000	0.000	0.000
127	B	198	PRO	0	-0.005	-0.002	21.746	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	199	HIS	1	0.736	0.850	18.889	-0.048	-0.048	0.000	0.000	0.000	0.000
129	B	200	THR	0	0.023	-0.020	21.851	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	201	ILE	0	0.050	0.008	23.695	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	202	GLU	-1	-0.923	-0.942	23.799	0.007	0.007	0.000	0.000	0.000	0.000
132	B	203	GLU	-1	-0.799	-0.842	20.025	0.033	0.033	0.000	0.000	0.000	0.000
133	B	204	SER	0	-0.120	-0.075	19.013	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	205	LEU	0	0.121	0.048	13.980	0.004	0.004	0.000	0.000	0.000	0.000
135	B	206	ASN	0	-0.013	-0.016	18.079	-0.020	-0.020	0.000	0.000	0.000	0.000
136	B	207	VAL	0	0.058	0.008	14.159	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	208	PHE	0	-0.090	-0.053	16.349	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	209	GLU	-1	-0.883	-0.926	18.383	-0.036	-0.036	0.000	0.000	0.000	0.000
139	B	210	ALA	0	0.032	0.059	14.871	0.006	0.006	0.000	0.000	0.000	0.000
140	B	211	ALA	0	0.015	0.009	14.053	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	212	PRO	0	-0.031	-0.041	9.133	0.001	0.001	0.000	0.000	0.000	0.000
142	B	213	GLU	-1	-0.850	-0.930	8.881	0.168	0.168	0.000	0.000	0.000	0.000
143	B	214	GLU	-1	-0.872	-0.941	10.458	0.057	0.057	0.000	0.000	0.000	0.000
144	B	215	ILE	0	-0.047	-0.037	9.484	-0.023	-0.023	0.000	0.000	0.000	0.000
145	B	216	GLU	-1	-0.926	-0.975	4.348	2.531	2.688	-0.001	-0.019	-0.137	0.000
146	B	217	ASN	0	-0.047	-0.020	8.244	-0.060	-0.060	0.000	0.000	0.000	0.000
147	B	218	ARG	1	0.915	0.980	11.359	-0.062	-0.062	0.000	0.000	0.000	0.000
148	B	219	ILE	0	-0.054	-0.012	6.784	-0.082	-0.082	0.000	0.000	0.000	0.000
149	B	220	ILE	0	-0.015	-0.018	10.741	0.036	0.036	0.000	0.000	0.000	0.000
150	B	221	PRO	0	0.066	0.013	9.187	-0.028	-0.028	0.000	0.000	0.000	0.000
151	B	222	LEU	0	0.022	-0.003	8.874	0.055	0.055	0.000	0.000	0.000	0.000
152	B	223	GLU	-1	-0.868	-0.940	10.649	0.165	0.165	0.000	0.000	0.000	0.000
153	B	224	LYS	1	0.931	0.969	13.364	-0.080	-0.080	0.000	0.000	0.000	0.000
154	B	225	CYS	0	-0.083	-0.028	12.475	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	226	LEU	0	-0.052	-0.035	15.411	0.014	0.014	0.000	0.000	0.000	0.000
156	B	227	GLU	-1	-0.778	-0.889	18.660	0.065	0.065	0.000	0.000	0.000	0.000
157	B	228	TRP	0	-0.032	-0.016	19.388	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	229	LEU	0	0.007	-0.003	20.287	0.007	0.007	0.000	0.000	0.000	0.000
159	B	230	PRO	0	0.089	0.056	23.028	0.004	0.004	0.000	0.000	0.000	0.000
160	B	231	ARG	1	0.779	0.860	21.760	-0.081	-0.081	0.000	0.000	0.000	0.000
161	B	232	VAL	0	0.015	0.033	23.146	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	233	VAL	0	0.003	-0.002	22.874	0.013	0.013	0.000	0.000	0.000	0.000
163	B	234	VAL	0	-0.029	-0.009	22.762	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	235	HIS	0	0.112	0.047	25.015	0.001	0.001	0.000	0.000	0.000	0.000
165	B	236	GLN	0	-0.070	-0.045	19.828	0.025	0.025	0.000	0.000	0.000	0.000
166	B	237	GLU	-1	-0.893	-0.931	23.124	0.091	0.091	0.000	0.000	0.000	0.000
167	B	238	SER	0	-0.004	-0.015	24.444	0.006	0.006	0.000	0.000	0.000	0.000
168	B	239	THR	0	-0.012	-0.040	18.203	0.017	0.017	0.000	0.000	0.000	0.000
169	B	240	LYS	1	0.874	0.942	19.112	-0.166	-0.166	0.000	0.000	0.000	0.000
170	B	241	MET	0	-0.009	0.003	21.038	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	242	ILE	0	0.056	0.016	20.034	0.013	0.013	0.000	0.000	0.000	0.000
172	B	243	LEU	0	-0.053	-0.005	15.220	0.029	0.029	0.000	0.000	0.000	0.000
173	B	244	ASN	0	-0.068	-0.041	17.480	0.019	0.019	0.000	0.000	0.000	0.000
174	B	245	GLY	0	-0.003	0.013	19.514	-0.013	-0.013	0.000	0.000	0.000	0.000
175	B	246	SER	0	0.010	0.015	21.926	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	247	GLN	0	-0.037	-0.034	23.992	0.001	0.001	0.000	0.000	0.000	0.000
177	B	248	ILE	0	0.013	-0.007	22.393	0.002	0.002	0.000	0.000	0.000	0.000
178	B	249	HIS	0	0.024	-0.019	26.341	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	250	LEU	0	0.013	-0.011	29.672	0.002	0.002	0.000	0.000	0.000	0.000
180	B	251	GLU	-1	-0.961	-0.960	32.335	0.072	0.072	0.000	0.000	0.000	0.000
181	B	252	MET	0	-0.016	0.027	25.265	0.003	0.003	0.000	0.000	0.000	0.000
182	B	253	LEU	0	-0.030	-0.015	26.658	0.001	0.001	0.000	0.000	0.000	0.000
183	B	254	LYS	1	0.919	0.967	27.774	-0.083	-0.083	0.000	0.000	0.000	0.000
184	B	255	GLU	-1	-0.868	-0.902	26.216	0.077	0.077	0.000	0.000	0.000	0.000
185	B	256	TRP	0	-0.002	-0.020	28.344	0.005	0.005	0.000	0.000	0.000	0.000
186	B	257	ASP	-1	-0.866	-0.935	26.299	0.084	0.084	0.000	0.000	0.000	0.000
187	B	258	GLY	0	-0.021	-0.014	29.507	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	259	PHE	0	-0.019	0.006	27.174	0.001	0.001	0.000	0.000	0.000	0.000
189	B	260	LYS	1	1.019	0.997	30.682	-0.061	-0.061	0.000	0.000	0.000	0.000
190	B	261	LYS	1	0.844	0.909	31.356	-0.078	-0.078	0.000	0.000	0.000	0.000
191	B	262	GLY	0	0.015	0.043	30.058	0.005	0.005	0.000	0.000	0.000	0.000
192	B	263	GLU	-1	-0.966	-0.996	27.067	0.079	0.079	0.000	0.000	0.000	0.000
193	B	264	VAL	0	-0.017	-0.020	21.276	0.006	0.006	0.000	0.000	0.000	0.000
194	B	265	VAL	0	0.019	0.006	23.153	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	266	ARG	1	0.788	0.883	18.297	-0.090	-0.090	0.000	0.000	0.000	0.000
196	B	267	VAL	0	0.023	0.019	19.796	-0.011	-0.011	0.000	0.000	0.000	0.000
197	B	268	PHE	0	0.007	0.000	16.555	0.027	0.027	0.000	0.000	0.000	0.000
198	B	269	ASN	0	0.057	0.028	17.831	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	270	GLU	-1	-0.751	-0.891	20.767	0.082	0.082	0.000	0.000	0.000	0.000
200	B	271	GLU	-1	-0.939	-0.945	17.656	0.095	0.095	0.000	0.000	0.000	0.000
201	B	272	GLY	0	0.028	0.013	18.381	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	273	ARG	1	0.899	0.965	12.550	-0.344	-0.344	0.000	0.000	0.000	0.000
203	B	274	LEU	0	-0.065	-0.032	13.442	0.008	0.008	0.000	0.000	0.000	0.000
204	B	275	LEU	0	-0.031	-0.011	13.905	0.059	0.059	0.000	0.000	0.000	0.000
205	B	276	ALA	0	-0.014	-0.029	15.578	0.063	0.063	0.000	0.000	0.000	0.000
206	B	277	LEU	0	-0.042	0.001	16.484	-0.023	-0.023	0.000	0.000	0.000	0.000
207	B	278	ALA	0	-0.005	-0.007	18.898	0.008	0.008	0.000	0.000	0.000	0.000
208	B	279	GLU	-1	-0.832	-0.917	22.589	0.117	0.117	0.000	0.000	0.000	0.000
209	B	280	ALA	0	0.003	0.009	25.871	0.000	0.000	0.000	0.000	0.000	0.000
210	B	281	GLU	-1	-0.815	-0.905	29.133	0.080	0.080	0.000	0.000	0.000	0.000
211	B	282	ARG	1	0.914	0.946	31.720	-0.071	-0.071	0.000	0.000	0.000	0.000
212	B	283	ASN	0	0.017	0.030	33.498	0.000	0.000	0.000	0.000	0.000	0.000
213	B	303	ARG	1	0.929	0.965	21.022	-0.160	-0.160	0.000	0.000	0.000	0.000
214	B	304	LYS	1	0.720	0.858	15.005	-0.280	-0.280	0.000	0.000	0.000	0.000
215	B	305	VAL	0	0.076	0.033	14.581	-0.014	-0.014	0.000	0.000	0.000	0.000
216	B	306	PHE	0	-0.024	-0.009	10.767	0.099	0.099	0.000	0.000	0.000	0.000
217	B	307	GLN	0	0.011	-0.002	10.384	-0.139	-0.139	0.000	0.000	0.000	0.000
218	B	308	THR	0	-0.018	0.010	5.894	0.674	0.674	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)