FMO DATABASE

FMODB ID: XR1N8

Calculation Name: 1SFS-A-Xray13

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 1SFS

Chain ID: A

ChEMBL ID:

UniProt ID: P84136

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandCharge	PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2645321.070748
FMO2-HF: Nuclear repulsion	2561999.633552
FMO2-HF: Total energy	-83321.437196
FMO2-MP2: Total energy	-83567.871367

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:ACE)

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

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.
0.354	1.291	-0.007	-0.447	-0.482	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.017

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].
3	A	5	ILE	0	-0.078	-0.030	3.868	1.316	2.027	-0.010	-0.335	-0.365
4	A	6	TRP	0	0.068	0.019	7.074	-0.095	-0.095	0.000	0.000	0.000
5	A	7	GLY	0	0.024	-0.005	9.823	0.104	0.104	0.000	0.000	0.000
6	A	8	VAL	0	0.009	0.026	13.302	-0.014	-0.014	0.000	0.000	0.000
7	A	9	ASP	-1	-0.813	-0.890	16.414	-0.309	-0.309	0.000	0.000	0.000
8	A	10	SER	0	0.057	0.030	19.399	0.008	0.008	0.000	0.000	0.000
9	A	11	ALA	0	0.051	0.030	23.073	0.000	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.008	0.011	26.409	0.005	0.005	0.000	0.000	0.000
11	A	13	VAL	0	0.003	0.005	26.401	-0.011	-0.011	0.000	0.000	0.000
12	A	14	VAL	0	-0.012	0.004	23.109	0.004	0.004	0.000	0.000	0.000
13	A	15	THR	0	0.023	0.015	26.221	0.006	0.006	0.000	0.000	0.000
14	A	16	ASP	-1	-0.786	-0.868	27.017	-0.075	-0.075	0.000	0.000	0.000
15	A	17	GLN	0	0.012	0.005	27.201	-0.003	-0.003	0.000	0.000	0.000
16	A	18	LEU	0	0.028	0.030	24.187	0.001	0.001	0.000	0.000	0.000
17	A	19	PHE	0	0.016	-0.004	19.759	-0.008	-0.008	0.000	0.000	0.000
18	A	20	GLN	0	0.030	0.004	22.560	-0.003	-0.003	0.000	0.000	0.000
19	A	200	CYS	0	-0.027	0.004	22.012	0.011	0.011	0.000	0.000	0.000
20	A	22	VAL	0	0.062	0.021	18.365	0.000	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.842	0.940	19.205	0.061	0.061	0.000	0.000	0.000
22	A	24	THR	0	-0.137	-0.089	19.636	0.010	0.010	0.000	0.000	0.000
23	A	25	GLU	-1	-0.900	-0.936	21.398	-0.048	-0.048	0.000	0.000	0.000
24	A	26	LEU	0	-0.096	-0.055	16.620	-0.001	-0.001	0.000	0.000	0.000
25	A	27	GLY	0	0.016	-0.012	14.943	0.000	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.025	-0.026	14.853	0.008	0.008	0.000	0.000	0.000
27	A	29	PRO	0	-0.017	0.022	13.886	-0.041	-0.041	0.000	0.000	0.000
28	A	30	LYS	1	0.848	0.894	10.959	0.297	0.297	0.000	0.000	0.000
29	A	31	PHE	0	-0.037	-0.024	10.529	0.031	0.031	0.000	0.000	0.000
30	A	32	TRP	0	0.043	-0.002	15.530	-0.014	-0.014	0.000	0.000	0.000
31	A	33	GLY	0	-0.028	-0.018	18.277	0.016	0.016	0.000	0.000	0.000
32	A	34	ARG	1	0.765	0.862	19.649	0.161	0.161	0.000	0.000	0.000
33	A	35	TYR	0	0.074	0.034	23.423	-0.005	-0.005	0.000	0.000	0.000
34	A	36	LEU	0	-0.043	-0.042	26.373	0.011	0.011	0.000	0.000	0.000
35	A	37	SER	0	-0.040	-0.028	28.584	0.009	0.009	0.000	0.000	0.000
36	A	38	GLU	-1	-0.864	-0.926	30.929	-0.095	-0.095	0.000	0.000	0.000
37	A	39	VAL	0	-0.042	-0.005	31.794	0.005	0.005	0.000	0.000	0.000
38	A	40	PRO	0	0.034	-0.001	33.687	-0.002	-0.002	0.000	0.000	0.000
39	A	41	ASN	0	-0.030	-0.014	35.088	-0.001	-0.001	0.000	0.000	0.000
40	A	42	VAL	0	-0.018	0.002	29.698	-0.002	-0.002	0.000	0.000	0.000
41	A	43	SER	0	-0.013	-0.012	28.540	-0.009	-0.009	0.000	0.000	0.000
42	A	44	GLU	-1	-0.818	-0.902	29.539	-0.087	-0.087	0.000	0.000	0.000
43	A	45	GLY	0	-0.032	-0.008	29.200	-0.011	-0.011	0.000	0.000	0.000
44	A	46	LEU	0	-0.046	-0.019	25.121	0.004	0.004	0.000	0.000	0.000
45	A	47	THR	0	0.036	0.011	29.394	0.009	0.009	0.000	0.000	0.000
46	A	48	ARG	1	0.921	0.950	30.047	0.073	0.073	0.000	0.000	0.000
47	A	49	ASP	-1	-0.873	-0.939	30.537	-0.070	-0.070	0.000	0.000	0.000
48	A	50	GLU	-1	-0.793	-0.871	26.621	-0.128	-0.128	0.000	0.000	0.000
49	A	51	ILE	0	0.004	-0.001	25.465	-0.006	-0.006	0.000	0.000	0.000
50	A	52	VAL	0	-0.009	0.002	25.888	-0.004	-0.004	0.000	0.000	0.000
51	A	53	ARG	1	0.860	0.914	26.602	0.092	0.092	0.000	0.000	0.000
52	A	54	ILE	0	-0.001	0.004	21.393	-0.001	-0.001	0.000	0.000	0.000
53	A	55	ARG	1	0.923	0.950	22.271	0.117	0.117	0.000	0.000	0.000
54	A	56	ASN	0	-0.057	-0.007	23.094	0.010	0.010	0.000	0.000	0.000
55	A	57	TYR	0	-0.099	-0.081	21.372	0.009	0.009	0.000	0.000	0.000
56	A	58	GLY	0	0.012	0.021	19.477	-0.002	-0.002	0.000	0.000	0.000
57	A	59	VAL	0	-0.091	-0.026	17.310	-0.020	-0.020	0.000	0.000	0.000
58	A	60	LYS	1	0.880	0.949	15.705	0.224	0.224	0.000	0.000	0.000
59	A	61	VAL	0	0.050	0.009	18.226	-0.021	-0.021	0.000	0.000	0.000
60	A	62	LEU	0	-0.008	0.000	15.479	-0.006	-0.006	0.000	0.000	0.000
61	A	63	PRO	0	-0.011	0.000	19.257	0.009	0.009	0.000	0.000	0.000
62	A	64	ILE	0	0.038	0.026	20.808	-0.012	-0.012	0.000	0.000	0.000
63	A	65	TYR	0	-0.003	-0.016	23.832	0.019	0.019	0.000	0.000	0.000
64	A	66	ASN	0	0.071	0.005	26.948	-0.004	-0.004	0.000	0.000	0.000
65	A	67	ALA	0	-0.005	0.022	28.651	0.005	0.005	0.000	0.000	0.000
66	A	68	PHE	0	-0.098	-0.069	27.439	0.007	0.007	0.000	0.000	0.000
67	A	69	ARG	1	0.882	0.939	30.301	0.104	0.104	0.000	0.000	0.000
68	A	70	GLU	-1	-0.819	-0.891	32.711	-0.088	-0.088	0.000	0.000	0.000
69	A	71	ALA	0	-0.042	-0.018	29.780	-0.001	-0.001	0.000	0.000	0.000
70	A	72	VAL	0	0.070	0.049	31.675	-0.001	-0.001	0.000	0.000	0.000
71	A	73	GLY	0	0.016	0.002	34.537	0.003	0.003	0.000	0.000	0.000
72	A	74	TYR	0	-0.005	-0.007	34.137	-0.003	-0.003	0.000	0.000	0.000
73	A	75	ALA	0	0.009	-0.010	35.816	-0.003	-0.003	0.000	0.000	0.000
74	A	76	ASN	0	-0.012	-0.012	35.878	0.001	0.001	0.000	0.000	0.000
75	A	77	GLY	0	0.066	0.043	32.551	-0.004	-0.004	0.000	0.000	0.000
76	A	78	GLN	0	-0.028	-0.023	32.636	-0.002	-0.002	0.000	0.000	0.000
77	A	79	VAL	0	-0.041	-0.014	34.838	-0.001	-0.001	0.000	0.000	0.000
78	A	80	ALA	0	0.012	0.019	31.118	-0.001	-0.001	0.000	0.000	0.000
79	A	81	ALA	0	0.050	0.022	30.336	-0.004	-0.004	0.000	0.000	0.000
80	A	82	ARG	1	0.907	0.945	31.346	0.071	0.071	0.000	0.000	0.000
81	A	83	ASN	0	0.007	0.004	33.849	0.004	0.004	0.000	0.000	0.000
82	A	84	ALA	0	0.016	0.016	28.408	0.000	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.014	0.000	29.942	-0.001	-0.001	0.000	0.000	0.000
84	A	86	PHE	0	-0.074	-0.027	31.304	0.004	0.004	0.000	0.000	0.000
85	A	87	HIS	0	0.044	0.011	31.221	0.004	0.004	0.000	0.000	0.000
86	A	88	ALA	0	0.031	0.016	28.236	0.001	0.001	0.000	0.000	0.000
87	A	89	ARG	1	0.924	0.954	29.810	0.086	0.086	0.000	0.000	0.000
88	A	90	ARG	1	0.963	1.009	32.555	0.078	0.078	0.000	0.000	0.000
89	A	91	LEU	0	-0.026	-0.019	28.889	0.006	0.006	0.000	0.000	0.000
90	A	92	GLY	0	-0.068	-0.025	30.419	0.000	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.006	0.017	24.870	-0.002	-0.002	0.000	0.000	0.000
92	A	94	PRO	0	-0.032	0.000	25.090	0.005	0.005	0.000	0.000	0.000
93	A	95	LYS	1	0.971	0.980	26.196	0.074	0.074	0.000	0.000	0.000
94	A	96	ASN	0	-0.010	-0.014	23.504	-0.001	-0.001	0.000	0.000	0.000
95	A	97	LYS	1	0.829	0.924	20.306	0.160	0.160	0.000	0.000	0.000
96	A	98	LEU	0	0.002	0.001	17.247	0.012	0.012	0.000	0.000	0.000
97	A	99	LEU	0	-0.043	-0.012	21.323	0.005	0.005	0.000	0.000	0.000
98	A	100	PHE	0	-0.001	-0.002	16.581	-0.001	-0.001	0.000	0.000	0.000
99	A	101	ALA	0	-0.008	0.008	22.259	0.012	0.012	0.000	0.000	0.000
100	A	102	ASN	0	-0.046	-0.035	23.490	-0.028	-0.028	0.000	0.000	0.000
101	A	103	ILE	0	-0.021	-0.009	23.968	0.016	0.016	0.000	0.000	0.000
102	A	104	GLU	-1	-0.849	-0.929	24.433	-0.153	-0.153	0.000	0.000	0.000
103	A	105	ASP	-1	-0.880	-0.954	24.502	-0.132	-0.132	0.000	0.000	0.000
104	A	106	PHE	0	-0.067	-0.031	26.246	0.008	0.008	0.000	0.000	0.000
105	A	107	PHE	0	-0.081	-0.035	29.096	0.006	0.006	0.000	0.000	0.000
106	A	108	ALA	0	0.022	0.023	30.427	-0.002	-0.002	0.000	0.000	0.000
107	A	109	VAL	0	-0.088	-0.066	27.407	-0.007	-0.007	0.000	0.000	0.000
108	A	110	ASP	-1	-0.715	-0.844	30.681	-0.083	-0.083	0.000	0.000	0.000
109	A	111	ALA	0	-0.018	-0.023	29.797	-0.008	-0.008	0.000	0.000	0.000
110	A	112	ALA	0	-0.042	-0.029	30.837	-0.003	-0.003	0.000	0.000	0.000
111	A	113	TRP	0	-0.017	0.014	27.351	-0.005	-0.005	0.000	0.000	0.000
112	A	114	ILE	0	0.025	0.007	25.452	-0.006	-0.006	0.000	0.000	0.000
113	A	115	ALA	0	0.005	0.012	28.278	-0.005	-0.005	0.000	0.000	0.000
114	A	116	ALA	0	-0.006	0.003	30.271	0.000	0.000	0.000	0.000	0.000
115	A	117	TRP	0	-0.066	-0.019	24.375	0.008	0.008	0.000	0.000	0.000
116	A	118	VAL	0	0.026	0.003	25.055	-0.003	-0.003	0.000	0.000	0.000
117	A	119	GLU	-1	-0.946	-0.986	27.643	-0.080	-0.080	0.000	0.000	0.000
118	A	120	THR	0	-0.093	-0.067	30.957	0.008	0.008	0.000	0.000	0.000
119	A	121	LEU	0	-0.031	0.000	26.128	0.004	0.004	0.000	0.000	0.000
120	A	122	TYR	0	0.044	0.063	27.282	0.005	0.005	0.000	0.000	0.000
121	A	123	PRO	0	-0.004	-0.009	29.536	0.001	0.001	0.000	0.000	0.000
122	A	124	THR	0	-0.131	-0.088	29.991	0.004	0.004	0.000	0.000	0.000
123	A	125	GLY	0	-0.012	-0.012	28.638	0.003	0.003	0.000	0.000	0.000
124	A	126	TYR	0	-0.068	-0.044	25.801	-0.001	-0.001	0.000	0.000	0.000
125	A	127	ARG	1	0.886	0.940	17.931	0.230	0.230	0.000	0.000	0.000
126	A	128	PRO	0	0.025	0.005	23.166	-0.010	-0.010	0.000	0.000	0.000
127	A	129	GLY	0	0.051	0.026	20.179	-0.017	-0.017	0.000	0.000	0.000
128	A	130	LEU	0	-0.011	-0.014	19.832	0.027	0.027	0.000	0.000	0.000
129	A	131	TYR	0	0.000	-0.001	18.277	-0.024	-0.024	0.000	0.000	0.000
130	A	132	ALA	0	0.056	0.030	19.371	0.029	0.029	0.000	0.000	0.000
131	A	133	ASP	-1	-0.795	-0.885	19.215	-0.238	-0.238	0.000	0.000	0.000
132	A	134	PRO	0	-0.059	-0.035	17.176	0.021	0.021	0.000	0.000	0.000
133	A	135	THR	0	-0.115	-0.066	19.104	0.017	0.017	0.000	0.000	0.000
134	A	136	LYS	1	0.936	0.973	21.884	0.129	0.129	0.000	0.000	0.000
135	A	137	GLY	0	0.009	0.014	25.072	-0.008	-0.008	0.000	0.000	0.000
136	A	138	ASP	-1	-0.800	-0.921	26.892	-0.098	-0.098	0.000	0.000	0.000
137	A	139	PHE	0	-0.019	-0.002	20.580	-0.002	-0.002	0.000	0.000	0.000
138	A	140	ALA	0	-0.006	-0.008	22.490	-0.001	-0.001	0.000	0.000	0.000
139	A	141	ALA	0	0.057	0.033	23.846	0.001	0.001	0.000	0.000	0.000
140	A	142	ALA	0	0.080	0.050	27.173	0.004	0.004	0.000	0.000	0.000
141	A	143	TYR	0	-0.048	-0.088	20.213	-0.006	-0.006	0.000	0.000	0.000
142	A	144	CYS	-1	-0.722	-0.880	23.418	-0.138	-0.138	0.000	0.000	0.000
143	A	145	GLU	-1	-0.881	-0.890	25.422	-0.069	-0.069	0.000	0.000	0.000
144	A	146	ALA	0	-0.031	-0.034	26.946	0.006	0.006	0.000	0.000	0.000
145	A	147	VAL	0	-0.030	-0.019	22.962	0.006	0.006	0.000	0.000	0.000
146	A	148	SER	0	-0.073	-0.025	26.293	0.009	0.009	0.000	0.000	0.000
147	A	149	ARG	1	0.774	0.873	28.931	0.077	0.077	0.000	0.000	0.000
148	A	150	ASN	0	0.024	0.006	29.415	0.006	0.006	0.000	0.000	0.000
149	A	151	ASN	0	0.076	0.046	24.349	-0.012	-0.012	0.000	0.000	0.000
150	A	152	GLN	0	-0.007	-0.013	24.844	-0.017	-0.017	0.000	0.000	0.000
151	A	153	VAL	0	0.006	0.009	23.887	-0.011	-0.011	0.000	0.000	0.000
152	A	154	ALA	0	0.069	0.043	20.869	-0.017	-0.017	0.000	0.000	0.000
153	A	155	VAL	0	-0.118	-0.043	20.029	-0.017	-0.017	0.000	0.000	0.000
154	A	156	GLN	0	-0.042	-0.042	20.500	-0.023	-0.023	0.000	0.000	0.000
155	A	157	ALA	0	0.024	0.031	20.983	-0.015	-0.015	0.000	0.000	0.000
156	A	158	VAL	0	-0.060	-0.021	15.008	-0.019	-0.019	0.000	0.000	0.000
157	A	159	ILE	0	0.011	0.008	16.102	0.015	0.015	0.000	0.000	0.000
158	A	160	TRP	0	-0.087	-0.051	14.659	-0.066	-0.066	0.000	0.000	0.000
159	A	161	SER	0	0.036	0.008	13.976	0.066	0.066	0.000	0.000	0.000
160	A	162	ALA	0	-0.003	-0.005	15.056	-0.057	-0.057	0.000	0.000	0.000
161	A	163	ALA	0	0.058	0.059	16.289	0.036	0.036	0.000	0.000	0.000
162	A	164	PRO	0	0.025	0.008	13.376	-0.042	-0.042	0.000	0.000	0.000
163	A	165	ARG	1	0.950	0.957	14.913	0.165	0.165	0.000	0.000	0.000
164	A	166	PRO	0	-0.064	-0.022	12.790	0.033	0.033	0.000	0.000	0.000
165	A	167	GLY	0	0.068	0.038	15.779	0.036	0.036	0.000	0.000	0.000
166	A	168	THR	0	-0.009	0.005	15.105	-0.027	-0.027	0.000	0.000	0.000
167	A	169	THR	0	-0.031	-0.015	12.375	0.012	0.012	0.000	0.000	0.000
168	A	170	LYS	1	0.947	0.967	14.621	0.027	0.027	0.000	0.000	0.000
169	A	171	GLU	-1	-0.835	-0.917	10.592	-0.186	-0.186	0.000	0.000	0.000
170	A	172	GLN	0	-0.036	-0.030	9.945	0.031	0.031	0.000	0.000	0.000
171	A	173	LYS	1	0.875	0.937	10.726	0.107	0.107	0.000	0.000	0.000
172	A	174	ALA	0	0.017	0.047	7.898	-0.001	-0.001	0.000	0.000	0.000
173	A	175	PRO	0	-0.001	0.010	8.086	0.120	0.120	0.000	0.000	0.000
174	A	176	ARG	1	0.966	0.973	4.288	-0.328	-0.314	-0.001	-0.016	0.002
175	A	177	TYR	0	-0.031	-0.037	3.818	-0.197	0.015	0.004	-0.096	-0.119
176	A	178	GLN	0	-0.093	-0.051	5.560	0.427	0.427	0.000	0.000	0.000
177	A	179	PRO	0	-0.021	0.011	8.589	0.127	0.127	0.000	0.000	0.000
178	A	180	ALA	0	0.002	-0.010	11.538	0.043	0.043	0.000	0.000	0.000
179	A	181	ALA	0	-0.004	-0.012	14.139	-0.045	-0.045	0.000	0.000	0.000
180	A	182	PRO	0	0.037	0.027	15.959	0.018	0.018	0.000	0.000	0.000
181	A	183	PRO	0	-0.049	-0.023	18.645	-0.008	-0.008	0.000	0.000	0.000
182	A	184	CYS	-1	-0.878	-0.916	20.046	-0.126	-0.126	0.000	0.000	0.000
183	A	185	SER	0	-0.075	-0.026	18.720	-0.028	-0.028	0.000	0.000	0.000
184	A	186	ALA	0	0.125	0.050	16.620	-0.001	-0.001	0.000	0.000	0.000
185	A	187	ASN	0	-0.092	-0.017	14.204	-0.021	-0.021	0.000	0.000	0.000
186	A	188	VAL	0	0.048	0.022	12.000	-0.013	-0.013	0.000	0.000	0.000
187	A	189	TRP	0	-0.032	-0.010	10.266	-0.133	-0.133	0.000	0.000	0.000
188	A	190	VAL	0	0.027	0.012	10.447	-0.152	-0.152	0.000	0.000	0.000
189	A	191	TRP	0	-0.018	-0.008	8.134	0.012	0.012	0.000	0.000	0.000
190	A	192	GLN	0	0.070	0.037	11.903	-0.049	-0.049	0.000	0.000	0.000
191	A	193	TYR	0	-0.053	-0.016	10.827	0.010	0.010	0.000	0.000	0.000
192	A	194	GLY	0	0.001	-0.021	13.534	0.059	0.059	0.000	0.000	0.000
193	A	195	ARG	1	0.860	0.911	16.532	0.181	0.181	0.000	0.000	0.000
194	A	196	ASP	-1	-0.884	-0.945	19.936	-0.134	-0.134	0.000	0.000	0.000
195	A	197	ALA	0	-0.031	-0.025	19.317	0.011	0.011	0.000	0.000	0.000
196	A	198	GLU	-1	-0.951	-0.957	21.060	-0.077	-0.077	0.000	0.000	0.000
197	A	199	VAL	0	-0.058	-0.035	21.337	0.007	0.007	0.000	0.000	0.000
198	A	201	PRO	0	-0.009	0.019	22.976	-0.010	-0.010	0.000	0.000	0.000
199	A	202	VAL	0	-0.059	-0.033	19.014	-0.004	-0.004	0.000	0.000	0.000
200	A	203	ASP	-1	-0.759	-0.863	18.272	-0.204	-0.204	0.000	0.000	0.000
201	A	204	THR	0	-0.055	-0.036	13.619	0.005	0.005	0.000	0.000	0.000
202	A	205	ASN	0	-0.036	-0.038	12.412	-0.026	-0.026	0.000	0.000	0.000
203	A	206	LEU	0	-0.034	-0.013	6.016	-0.076	-0.076	0.000	0.000	0.000
204	A	207	ALA	0	0.007	0.001	7.670	0.159	0.159	0.000	0.000	0.000
205	A	208	ASP	-1	-0.775	-0.859	6.456	-1.662	-1.662	0.000	0.000	0.000
206	A	209	ARG	1	0.981	0.969	6.290	0.474	0.474	0.000	0.000	0.000
207	A	210	ARG	1	0.856	0.919	8.505	0.663	0.663	0.000	0.000	0.000
208	A	211	LEU	0	0.012	0.005	11.034	0.095	0.095	0.000	0.000	0.000
209	A	212	LEU	0	-0.007	-0.012	10.756	0.081	0.081	0.000	0.000	0.000
210	A	213	ASP	-1	-0.885	-0.929	13.898	-0.149	-0.149	0.000	0.000	0.000
211	A	214	PHE	0	-0.096	-0.049	16.084	0.044	0.044	0.000	0.000	0.000
212	A	215	LEU	0	0.014	0.012	15.190	0.009	0.009	0.000	0.000	0.000
213	A	216	TYR	-1	-0.819	-0.910	18.638	-0.153	-0.153	0.000	0.000	0.000
214	A	217	PO4	-2	-1.804	-1.927	32.578	-0.162	-0.162	0.000	0.000	0.000

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