FMO DATABASE

FMODB ID: 4J3GN

Calculation Name: 1JDU-A-Xray372

Preferred Name: Purine nucleoside phosphorylase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1JDU

Chain ID: A

ChEMBL ID: CHEMBL3751658

UniProt ID: P50389

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2857393.937904
FMO2-HF: Nuclear repulsion	2768829.782752
FMO2-HF: Total energy	-88564.155152
FMO2-MP2: Total energy	-88825.539196

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-10.351	-0.902	6.405	-5.3	-10.553	-0.02

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	A	5	HIS	1	0.765	0.862	3.475	-1.485	1.496	-0.023	-1.611	-1.347	0.001
4	A	6	ILE	0	0.008	-0.002	3.434	-0.203	0.231	0.007	-0.086	-0.355	0.000
5	A	7	LEU	0	-0.025	-0.018	2.947	-2.364	-1.191	0.250	-0.552	-0.871	-0.005
6	A	8	ALA	0	0.007	0.036	4.971	0.239	0.312	-0.001	-0.006	-0.065	0.000
7	A	9	LYS	1	0.850	0.899	5.008	0.265	0.344	-0.001	-0.002	-0.075	0.000
8	A	10	LYS	1	0.985	0.977	6.264	0.232	0.232	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.000	0.004	7.163	0.107	0.107	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.818	-0.883	8.965	-0.874	-0.874	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.029	-0.002	6.581	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.032	-0.008	9.556	0.059	0.059	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.839	-0.911	11.450	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.877	0.943	13.415	0.087	0.087	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.004	-0.014	11.206	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.014	0.016	14.676	0.039	0.039	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.030	-0.010	12.640	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.014	0.001	15.294	0.033	0.033	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.059	0.029	15.622	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.837	-0.920	16.859	-0.171	-0.171	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.073	0.022	16.044	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.006	-0.005	17.324	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.886	0.940	20.253	0.112	0.112	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.060	0.035	16.268	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.967	0.986	18.327	0.246	0.246	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.002	0.028	19.990	0.005	0.005	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.023	-0.006	20.889	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.077	-0.036	19.228	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.052	-0.043	20.935	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.038	-0.011	23.816	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.019	-0.003	18.405	0.008	0.008	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.020	-0.019	22.772	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.003	-0.011	21.963	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.051	0.034	19.378	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.844	0.914	16.370	0.283	0.283	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.019	-0.002	13.896	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.016	-0.011	10.392	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.030	-0.001	7.730	-0.399	-0.399	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.892	-0.954	10.009	-0.401	-0.401	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.009	0.003	6.874	0.324	0.324	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.916	0.942	8.707	0.569	0.569	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.036	0.033	11.509	0.089	0.089	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.046	-0.023	8.867	0.076	0.076	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.023	0.001	10.344	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.000	0.005	8.592	0.067	0.067	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.028	0.017	11.978	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.018	-0.001	12.032	0.029	0.029	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.032	0.024	15.092	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.895	0.955	18.344	0.144	0.144	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.006	-0.017	21.058	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.013	-0.001	23.479	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.003	0.005	25.034	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.839	-0.912	19.893	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.041	-0.033	15.773	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.017	-0.011	16.374	0.018	0.018	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.031	0.000	12.295	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.019	-0.009	14.285	0.046	0.046	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.017	0.011	10.640	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.007	0.007	12.088	0.075	0.075	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.012	-0.021	11.213	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.004	0.019	12.633	0.030	0.030	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.003	-0.010	15.013	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.044	0.020	17.204	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.054	0.022	15.701	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.025	-0.018	14.084	0.027	0.027	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.019	-0.010	11.892	0.029	0.029	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.022	0.002	10.596	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.028	0.018	10.820	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.033	-0.013	6.494	0.127	0.127	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.019	-0.012	6.224	0.095	0.095	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.025	-0.002	7.005	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.732	-0.843	6.544	1.098	1.098	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.717	-0.835	2.262	-3.081	-1.030	3.425	-2.066	-3.410	-0.015
74	A	76	LEU	0	0.001	0.001	3.755	-0.994	-0.512	0.015	-0.118	-0.379	-0.001
75	A	77	ALA	0	0.021	0.013	6.330	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.079	-0.020	2.290	-2.184	-0.960	2.042	-0.585	-2.682	0.000
77	A	79	LEU	0	-0.065	-0.035	2.477	-1.129	-0.172	0.692	-0.272	-1.378	0.000
78	A	80	GLY	0	-0.069	-0.041	5.109	-0.026	-0.031	-0.001	-0.002	0.009	0.000
79	A	81	ALA	0	-0.012	0.019	8.270	0.038	0.038	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.040	-0.036	10.256	0.084	0.084	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.009	0.010	13.039	0.020	0.020	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.011	-0.009	9.799	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.010	-0.011	15.886	0.023	0.023	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.787	0.887	17.567	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.048	-0.049	18.705	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.043	0.006	20.625	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.021	0.004	22.622	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.061	-0.038	25.111	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.076	0.052	27.747	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.007	-0.024	31.040	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.028	-0.021	32.039	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.009	0.009	35.406	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.061	0.028	38.128	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.055	-0.038	38.117	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.001	0.025	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.047	-0.039	38.119	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.024	0.020	34.881	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.003	0.011	33.170	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.796	-0.849	33.479	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.030	-0.059	29.109	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.011	-0.013	29.209	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.023	0.004	27.416	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.013	-0.013	25.041	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.005	-0.017	26.545	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.002	-0.013	26.531	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.043	-0.001	24.031	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.001	-0.007	26.056	0.012	0.012	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.037	-0.034	24.525	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.006	0.007	26.222	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.028	-0.006	25.281	0.007	0.007	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.072	0.036	24.137	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.017	0.002	20.762	0.014	0.014	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.038	0.030	15.103	0.025	0.025	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.045	0.008	17.860	0.041	0.041	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.006	0.017	20.221	0.020	0.020	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.035	-0.026	15.706	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.096	-0.064	10.771	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.031	-0.030	17.298	0.021	0.021	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.854	0.937	17.913	-0.410	-0.410	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.813	-0.916	22.078	0.163	0.163	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.075	-0.041	24.574	0.011	0.011	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.015	0.030	26.929	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	125	CYS	0	-0.042	-0.015	26.270	0.008	0.008	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.018	0.019	22.905	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.011	-0.005	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.005	0.006	22.148	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.034	-0.003	23.711	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.017	0.043	21.980	0.018	0.018	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.816	-0.929	21.337	0.090	0.090	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.069	0.034	23.246	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.820	-0.893	25.389	0.050	0.050	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.016	-0.010	20.341	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.034	-0.006	24.647	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.040	-0.024	26.569	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.883	0.939	25.352	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.011	0.015	23.791	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.015	0.004	27.802	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.045	-0.023	31.398	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.058	-0.044	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.021	0.004	27.134	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.001	0.017	32.264	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.923	0.977	32.818	0.017	0.017	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.818	0.885	29.992	0.051	0.051	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.059	-0.025	35.359	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.008	0.009	31.648	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.938	0.979	35.500	0.011	0.011	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.003	-0.005	32.407	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.071	-0.062	33.398	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.005	-0.009	31.634	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.035	0.016	31.238	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.002	0.025	29.263	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.016	0.005	25.482	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	155	PHE	0	0.009	0.001	27.794	0.009	0.009	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.023	-0.041	22.507	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.003	0.000	24.612	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.906	-0.962	21.442	0.092	0.092	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.047	-0.033	23.563	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.030	-0.018	25.431	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	TYR	0	0.003	-0.014	27.264	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.019	0.018	29.685	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.934	-0.962	31.344	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.837	-0.931	34.654	0.035	0.035	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.921	-0.953	36.466	0.015	0.015	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.899	-0.947	38.919	0.028	0.028	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.017	-0.002	30.136	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.053	0.014	35.985	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.980	1.012	37.319	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.827	0.928	35.700	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	171	TRP	0	0.037	0.008	31.197	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.002	-0.019	34.845	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.105	-0.062	36.909	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.892	0.949	33.909	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.007	0.012	34.859	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.073	-0.014	30.854	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.047	0.017	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.014	-0.010	29.704	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.019	0.022	27.864	0.008	0.008	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.719	-0.832	21.928	0.023	0.023	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.008	0.010	21.196	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.767	-0.878	16.673	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.044	-0.015	18.427	0.017	0.017	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.066	0.043	20.360	0.015	0.015	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.005	0.007	15.033	0.029	0.029	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.012	-0.006	15.285	0.034	0.034	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.005	-0.012	16.843	0.020	0.020	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.021	0.002	19.152	0.008	0.008	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.023	0.007	11.518	0.021	0.021	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.008	-0.027	14.998	0.055	0.055	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.842	0.911	16.004	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.058	-0.015	15.768	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.791	0.887	9.661	-0.977	-0.977	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.003	0.019	14.177	0.012	0.012	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.012	-0.011	9.222	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.835	0.905	15.422	-0.100	-0.100	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.036	0.018	16.378	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.010	0.017	18.790	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.020	-0.026	20.424	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.004	0.013	22.582	0.005	0.005	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.026	-0.010	23.309	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.028	0.008	26.301	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.003	-0.002	28.596	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.004	-0.011	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.839	-0.932	31.416	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.083	-0.056	33.615	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.048	0.031	32.276	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.028	-0.009	36.603	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.819	0.920	39.672	0.010	0.010	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.064	0.039	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.042	-0.035	42.515	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.020	-0.017	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	TRP	0	-0.004	0.010	34.066	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.019	-0.009	33.898	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.011	-0.020	37.136	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.974	0.970	31.777	0.078	0.078	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.842	-0.926	33.022	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.830	-0.900	34.307	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.010	0.012	29.491	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.912	-0.955	28.865	-0.098	-0.098	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.840	0.910	30.022	0.050	0.050	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.022	-0.015	31.705	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.018	0.011	25.365	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	MET	0	0.012	0.013	26.990	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.810	-0.880	28.392	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.038	0.018	28.126	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.013	0.004	24.153	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.881	0.935	24.931	0.071	0.071	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.027	0.033	27.217	0.003	0.003	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.006	-0.003	21.738	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.009	-0.010	20.604	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.780	-0.849	23.358	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.015	-0.009	24.285	0.008	0.008	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.030	0.005	18.335	0.010	0.010	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.051	-0.029	21.189	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.082	-0.031	23.353	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)