FMO DATABASE

FMODB ID: KG3Q3

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2854748.306295
FMO2-HF: Nuclear repulsion	2766185.140705
FMO2-HF: Total energy	-88563.16559
FMO2-MP2: Total energy	-88824.530411

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.
-9.174	-1.853	7.887	-5.092	-10.112	-0.017

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 : 0.038 / q_NPA : -0.001

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	0.764	0.853	3.469	-1.993	1.234	-0.023	-1.766	-1.438	0.002
4	A	6	ILE	0	0.019	0.019	3.407	-0.140	0.347	0.010	-0.098	-0.399	0.000
5	A	7	LEU	0	-0.019	-0.018	2.939	-2.545	-1.349	0.254	-0.574	-0.876	-0.005
6	A	8	ALA	0	0.012	0.037	4.978	0.265	0.332	-0.001	-0.006	-0.060	0.000
7	A	9	LYS	1	0.933	0.960	4.925	0.296	0.381	-0.001	-0.002	-0.081	0.000
8	A	10	LYS	1	0.994	0.983	6.334	0.297	0.297	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.013	-0.005	7.157	0.106	0.106	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.893	-0.942	8.968	-0.866	-0.866	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.021	0.007	6.716	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.042	-0.017	9.596	0.061	0.061	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.884	-0.947	11.531	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.928	0.968	13.507	0.092	0.092	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.018	-0.003	11.349	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.017	0.020	14.762	0.040	0.040	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.031	-0.006	12.641	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.012	-0.005	15.253	0.035	0.035	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.045	0.021	15.585	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.859	-0.932	16.827	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.056	0.019	15.711	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.018	-0.021	17.291	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.964	0.994	20.265	0.106	0.106	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.058	0.032	16.265	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.975	0.988	18.289	0.236	0.236	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.006	0.063	19.954	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.020	-0.016	20.781	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.088	-0.076	19.147	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.044	-0.030	20.933	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.038	-0.016	23.839	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.014	0.002	18.398	0.008	0.008	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.021	-0.022	22.798	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.047	-0.035	21.975	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.025	0.017	19.385	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.917	0.960	16.290	0.291	0.291	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.001	0.004	13.985	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.006	-0.006	10.187	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.017	-0.012	7.636	-0.424	-0.424	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.902	-0.954	10.008	-0.404	-0.404	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.039	-0.019	6.931	0.290	0.290	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.918	0.938	8.579	0.512	0.512	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.036	0.034	11.498	0.090	0.090	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.045	-0.022	8.853	0.075	0.075	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.026	-0.002	10.312	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.000	0.004	8.584	0.066	0.066	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.019	0.015	11.940	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.015	-0.015	12.073	0.029	0.029	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.022	0.019	15.106	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.912	0.959	18.376	0.153	0.153	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.011	0.011	21.091	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.000	0.002	23.527	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.018	0.001	25.079	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.906	-0.944	20.225	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.032	-0.028	15.344	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.012	-0.006	16.454	0.019	0.019	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.026	0.007	12.324	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.015	-0.005	14.334	0.048	0.048	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.014	0.009	10.605	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.008	0.010	12.050	0.081	0.081	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.009	-0.004	11.177	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.001	0.006	12.600	0.034	0.034	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.001	-0.010	14.986	0.016	0.016	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.028	0.006	17.185	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.053	0.019	15.680	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.016	-0.020	14.083	0.032	0.032	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.005	0.000	11.873	0.040	0.040	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.021	0.002	10.575	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.025	0.015	10.794	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.027	-0.006	6.370	0.132	0.132	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.023	-0.011	6.204	0.109	0.109	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.032	-0.009	6.970	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.799	-0.902	6.606	1.197	1.197	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.730	-0.841	2.030	-1.777	-2.443	6.154	-1.844	-3.643	-0.011
74	A	76	LEU	0	-0.012	-0.001	3.782	-0.962	-0.511	0.011	-0.108	-0.354	-0.001
75	A	77	ALA	0	0.022	0.014	6.435	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.093	-0.027	2.597	-1.743	-0.196	1.073	-0.481	-2.138	-0.002
77	A	79	LEU	0	-0.063	-0.033	2.602	-1.146	-0.211	0.411	-0.212	-1.133	0.000
78	A	80	GLY	0	-0.059	-0.034	5.193	-0.046	-0.054	-0.001	-0.001	0.010	0.000
79	A	81	ALA	0	-0.015	0.016	8.377	0.036	0.036	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.019	-0.009	10.287	0.088	0.088	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.008	0.005	13.072	0.020	0.020	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.010	0.003	9.903	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.011	-0.008	15.935	0.023	0.023	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.879	0.938	17.648	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.060	-0.063	18.667	0.012	0.012	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.019	-0.009	20.586	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.017	0.002	22.585	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.070	-0.048	25.078	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.080	0.055	27.714	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.012	-0.026	31.009	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.033	-0.023	31.972	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.005	0.005	35.377	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.056	0.015	38.095	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.074	-0.039	37.887	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.007	0.032	34.627	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.051	-0.025	38.084	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.029	0.041	34.866	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.011	0.006	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.829	-0.911	33.439	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.068	-0.109	29.081	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.002	-0.005	28.921	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.028	0.002	27.445	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.011	-0.015	24.963	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.002	-0.014	26.512	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.008	-0.013	26.557	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.035	0.002	24.011	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.004	-0.003	26.031	0.012	0.012	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.025	-0.031	24.295	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.003	0.006	26.177	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.048	0.011	25.279	0.007	0.007	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.059	0.036	24.134	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.017	0.002	20.758	0.015	0.015	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.032	0.030	14.928	0.025	0.025	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.048	0.007	17.860	0.042	0.042	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.014	0.014	20.222	0.017	0.017	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.033	-0.030	15.418	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.107	-0.059	10.860	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.031	-0.025	17.302	0.017	0.017	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.892	0.953	17.434	-0.451	-0.451	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.847	-0.915	22.082	0.184	0.184	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.039	-0.033	24.577	0.012	0.012	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.013	0.016	26.902	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	125	CYS	0	-0.051	-0.029	26.274	0.009	0.009	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.015	0.019	22.981	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.003	-0.007	25.449	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.034	0.037	22.670	0.015	0.015	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.007	-0.020	23.834	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.005	0.021	22.057	0.017	0.017	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.894	-0.976	21.386	0.098	0.098	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.031	0.005	23.310	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.918	-0.960	25.477	0.054	0.054	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.014	-0.006	20.377	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.035	0.005	24.694	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.012	0.009	26.625	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.910	0.960	25.186	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.013	0.013	23.887	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.013	0.007	27.870	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.047	-0.025	31.440	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.058	-0.042	28.121	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.015	-0.004	27.192	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.000	0.019	32.228	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.942	0.982	32.874	0.017	0.017	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.787	0.869	30.038	0.050	0.050	0.000	0.000	0.000	0.000
144	A	146	ASN	0	-0.053	-0.021	35.439	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.006	0.006	31.650	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.950	0.983	35.459	0.008	0.008	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.009	-0.008	32.382	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.041	-0.022	33.374	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.004	-0.010	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.027	0.002	31.205	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.004	0.026	29.238	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.016	0.008	25.311	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.002	-0.005	27.768	0.010	0.010	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.035	-0.047	22.490	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.015	-0.006	24.589	0.013	0.013	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.892	-0.952	21.646	0.109	0.109	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.049	-0.033	23.548	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.031	-0.020	25.461	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	TYR	0	0.003	-0.014	27.244	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.017	0.021	29.693	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.938	-0.968	31.330	0.010	0.010	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.880	-0.967	34.561	0.042	0.042	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.924	-0.952	36.449	0.020	0.020	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.966	-0.980	38.954	0.030	0.030	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.020	-0.002	30.240	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.044	0.007	35.962	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.977	1.002	37.294	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.960	0.995	34.953	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	171	TRP	0	0.024	-0.005	30.972	0.007	0.007	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.001	-0.008	34.821	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.095	-0.044	36.883	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.897	0.950	33.828	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.006	0.011	34.836	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.082	-0.023	30.898	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.049	0.029	32.053	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.012	-0.013	29.678	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.028	0.027	27.694	0.008	0.008	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.742	-0.845	21.835	0.035	0.035	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.007	0.001	21.199	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.816	-0.897	16.646	0.018	0.018	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.049	-0.021	18.401	0.019	0.019	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.007	0.018	20.334	0.017	0.017	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.011	-0.001	15.010	0.025	0.025	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.003	0.001	15.221	0.038	0.038	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.012	-0.003	16.817	0.022	0.022	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.033	0.012	19.128	0.012	0.012	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.020	0.004	11.694	0.014	0.014	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.021	0.020	15.087	0.035	0.035	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.929	0.964	16.088	-0.133	-0.133	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.043	-0.003	15.823	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.872	0.938	10.256	-0.999	-0.999	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.006	0.017	14.242	0.010	0.010	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.010	-0.010	9.473	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.913	0.962	15.482	-0.115	-0.115	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.027	-0.049	16.467	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.006	0.016	18.854	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.011	-0.021	20.388	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.015	0.012	22.546	0.004	0.004	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.030	-0.018	23.323	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.026	0.010	26.264	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.004	0.000	28.558	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.011	-0.016	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.855	-0.931	31.382	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.079	-0.053	33.582	0.006	0.006	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.044	0.027	32.303	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.029	-0.007	36.574	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.884	0.949	39.643	0.007	0.007	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.070	0.045	40.383	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.049	-0.044	42.596	0.002	0.002	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.020	-0.016	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	TRP	0	0.011	-0.003	34.488	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.011	-0.005	34.214	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.018	-0.010	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.956	0.956	31.983	0.072	0.072	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.842	-0.926	32.985	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.808	-0.901	34.268	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.011	0.016	29.123	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.922	-0.964	29.035	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.848	0.941	29.982	0.050	0.050	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.029	0.010	31.626	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.012	0.037	25.435	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	MET	0	-0.005	0.014	26.949	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.877	-0.941	28.350	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.044	0.012	28.083	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.013	0.003	24.143	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.962	0.983	24.957	0.075	0.075	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.026	0.033	27.288	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.011	-0.012	21.704	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.016	-0.017	20.558	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.760	-0.850	23.431	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.018	-0.007	24.065	0.008	0.008	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.044	-0.022	18.452	0.009	0.009	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.053	-0.030	21.280	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.049	-0.001	23.436	0.008	0.008	0.000	0.000	0.000	0.000

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