FMO DATABASE

FMODB ID: PLLZ9

Calculation Name: 3OT1-B-Xray13

Preferred Name:

Target Type:

Ligand Name: s-oxy cysteine

ligand 3-letter code: CSX

PDB ID: 3OT1

Chain ID: B

ChEMBL ID:

UniProt ID: Q9KPQ8

Base Structure: X-ray

Registration Date: 2018-02-14

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandCharge	CL-=-1,NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2114744.635769
FMO2-HF: Nuclear repulsion	2039707.833725
FMO2-HF: Total energy	-75036.802044
FMO2-MP2: Total energy	-75249.624114

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:4:ACE)

Summations of interaction energy for fragment #1(B:4: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.
0.812	1.678	-0.012	-0.381	-0.472	0

Interaction energy analysis for fragmet #1(B:4: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 : -0.010

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	B	6	SER	0	-0.046	-0.029	3.823	1.015	1.881	-0.012	-0.381	-0.472
4	B	7	LYS	1	0.932	0.970	5.850	-0.016	-0.016	0.000	0.000	0.000
5	B	8	ARG	1	0.898	0.952	9.141	0.625	0.625	0.000	0.000	0.000
6	B	9	ILE	0	-0.013	-0.008	11.941	0.066	0.066	0.000	0.000	0.000
7	B	10	LEU	0	0.012	0.019	15.350	-0.007	-0.007	0.000	0.000	0.000
8	B	11	VAL	0	0.007	-0.004	18.586	0.022	0.022	0.000	0.000	0.000
9	B	12	PRO	0	-0.018	-0.011	21.762	0.000	0.000	0.000	0.000	0.000
10	B	13	VAL	0	-0.003	0.002	24.918	0.007	0.007	0.000	0.000	0.000
11	B	14	ALA	0	0.042	0.007	28.105	-0.001	-0.001	0.000	0.000	0.000
12	B	15	HIS	0	0.032	0.013	31.726	-0.002	-0.002	0.000	0.000	0.000
13	B	16	GLY	0	-0.002	0.000	35.216	0.003	0.003	0.000	0.000	0.000
14	B	17	SER	0	0.006	-0.011	30.385	0.002	0.002	0.000	0.000	0.000
15	B	18	GLU	-1	-0.844	-0.918	31.601	-0.047	-0.047	0.000	0.000	0.000
16	B	19	GLU	-1	-0.744	-0.853	30.370	-0.058	-0.058	0.000	0.000	0.000
17	B	20	MET	0	-0.010	-0.003	29.583	-0.004	-0.004	0.000	0.000	0.000
18	B	21	GLU	-1	-0.789	-0.915	28.333	-0.045	-0.045	0.000	0.000	0.000
19	B	22	THR	0	-0.038	-0.034	25.787	-0.006	-0.006	0.000	0.000	0.000
20	B	23	VAL	0	-0.001	-0.005	24.705	-0.010	-0.010	0.000	0.000	0.000
21	B	24	ILE	0	-0.002	0.011	24.506	-0.006	-0.006	0.000	0.000	0.000
22	B	25	ILE	0	-0.016	-0.003	20.838	-0.003	-0.003	0.000	0.000	0.000
23	B	26	VAL	0	0.007	-0.011	20.339	-0.011	-0.011	0.000	0.000	0.000
24	B	27	ASP	-1	-0.880	-0.923	19.662	-0.118	-0.118	0.000	0.000	0.000
25	B	28	THR	0	0.017	-0.015	19.280	-0.005	-0.005	0.000	0.000	0.000
26	B	29	LEU	0	-0.014	-0.018	15.812	-0.003	-0.003	0.000	0.000	0.000
27	B	30	VAL	0	-0.012	-0.003	15.123	-0.031	-0.031	0.000	0.000	0.000
28	B	31	ARG	1	0.777	0.867	15.830	0.058	0.058	0.000	0.000	0.000
29	B	32	ALA	0	-0.022	-0.003	13.321	0.014	0.014	0.000	0.000	0.000
30	B	33	GLY	0	-0.009	0.001	11.531	-0.014	-0.014	0.000	0.000	0.000
31	B	34	PHE	0	-0.036	-0.005	10.050	-0.133	-0.133	0.000	0.000	0.000
32	B	35	GLN	0	-0.040	-0.021	10.848	0.067	0.067	0.000	0.000	0.000
33	B	36	VAL	0	0.001	0.000	13.487	0.010	0.010	0.000	0.000	0.000
34	B	37	THR	0	0.021	0.023	16.814	-0.005	-0.005	0.000	0.000	0.000
35	B	38	MET	0	0.013	0.016	19.181	0.017	0.017	0.000	0.000	0.000
36	B	39	ALA	0	0.051	0.014	22.792	-0.005	-0.005	0.000	0.000	0.000
37	B	40	ALA	0	0.211	0.201	24.598	0.009	0.009	0.000	0.000	0.000
38	B	41	VAL	0	0.272	0.194	28.359	-0.002	-0.002	0.000	0.000	0.000
39	B	42	GLY	0	0.117	0.149	30.468	0.003	0.003	0.000	0.000	0.000
40	B	43	ASP	-1	-0.722	-0.855	32.326	-0.074	-0.074	0.000	0.000	0.000
41	B	44	LYS	1	0.874	0.954	33.795	0.062	0.062	0.000	0.000	0.000
42	B	45	LEU	0	0.066	0.033	27.794	0.000	0.000	0.000	0.000	0.000
43	B	46	GLN	0	-0.044	-0.017	30.017	0.000	0.000	0.000	0.000	0.000
44	B	47	VAL	0	-0.006	0.000	31.084	0.005	0.005	0.000	0.000	0.000
45	B	48	GLN	0	-0.044	-0.015	33.489	-0.001	-0.001	0.000	0.000	0.000
46	B	49	GLY	0	0.052	0.026	34.259	0.001	0.001	0.000	0.000	0.000
47	B	50	SER	0	-0.052	-0.037	34.831	0.004	0.004	0.000	0.000	0.000
48	B	51	ARG	1	0.839	0.890	36.677	0.041	0.041	0.000	0.000	0.000
49	B	52	GLY	0	-0.003	0.006	38.040	0.001	0.001	0.000	0.000	0.000
50	B	53	VAL	0	-0.001	-0.002	32.790	-0.001	-0.001	0.000	0.000	0.000
51	B	54	TRP	0	-0.009	-0.003	34.138	-0.002	-0.002	0.000	0.000	0.000
52	B	55	LEU	0	0.003	0.004	28.648	-0.004	-0.004	0.000	0.000	0.000
53	B	56	THR	0	-0.020	-0.014	28.082	0.005	0.005	0.000	0.000	0.000
54	B	57	ALA	0	-0.029	-0.002	25.756	-0.008	-0.008	0.000	0.000	0.000
55	B	58	GLU	-1	-0.902	-0.952	20.331	-0.243	-0.243	0.000	0.000	0.000
56	B	59	GLN	0	-0.004	-0.017	20.129	0.004	0.004	0.000	0.000	0.000
57	B	60	THR	0	0.177	0.056	25.159	0.009	0.009	0.000	0.000	0.000
58	B	61	LEU	0	0.263	0.110	24.247	-0.008	-0.008	0.000	0.000	0.000
59	B	62	GLU	-1	-0.199	-0.449	25.323	-0.090	-0.090	0.000	0.000	0.000
60	B	63	ALA	0	0.157	0.296	25.562	0.004	0.004	0.000	0.000	0.000
61	B	64	CYS	0	-0.056	-0.001	21.025	-0.010	-0.010	0.000	0.000	0.000
62	B	65	SER	0	0.006	0.001	19.477	0.018	0.018	0.000	0.000	0.000
63	B	66	ALA	0	0.048	0.016	18.049	-0.024	-0.024	0.000	0.000	0.000
64	B	67	GLU	-1	-0.884	-0.953	15.431	-0.152	-0.152	0.000	0.000	0.000
65	B	68	ALA	0	-0.093	-0.028	13.830	-0.043	-0.043	0.000	0.000	0.000
66	B	69	PHE	0	-0.016	-0.020	13.136	-0.062	-0.062	0.000	0.000	0.000
67	B	70	ASP	-1	-0.831	-0.921	9.280	-0.537	-0.537	0.000	0.000	0.000
68	B	71	ALA	0	-0.009	0.001	12.102	0.062	0.062	0.000	0.000	0.000
69	B	72	LEU	0	-0.011	0.013	15.399	-0.029	-0.029	0.000	0.000	0.000
70	B	73	ALA	0	0.004	-0.010	19.005	0.019	0.019	0.000	0.000	0.000
71	B	74	LEU	0	-0.022	-0.018	21.173	-0.007	-0.007	0.000	0.000	0.000
72	B	75	PRO	0	0.021	0.003	24.763	0.010	0.010	0.000	0.000	0.000
73	B	76	GLY	0	0.039	0.041	27.344	0.002	0.002	0.000	0.000	0.000
74	B	77	GLY	0	0.044	0.030	30.899	-0.004	-0.004	0.000	0.000	0.000
75	B	78	VAL	0	-0.005	-0.038	34.215	-0.001	-0.001	0.000	0.000	0.000
76	B	79	GLY	0	0.011	0.004	36.723	0.000	0.000	0.000	0.000	0.000
77	B	80	GLY	0	0.030	0.023	33.002	-0.001	-0.001	0.000	0.000	0.000
78	B	81	ALA	0	0.024	0.005	32.183	-0.002	-0.002	0.000	0.000	0.000
79	B	82	GLN	0	-0.023	-0.027	33.221	0.000	0.000	0.000	0.000	0.000
80	B	83	ALA	0	0.018	0.014	33.716	0.000	0.000	0.000	0.000	0.000
81	B	84	PHE	0	-0.054	-0.037	27.847	-0.002	-0.002	0.000	0.000	0.000
82	B	85	ALA	0	-0.029	-0.027	31.647	0.000	0.000	0.000	0.000	0.000
83	B	86	ASP	-1	-0.956	-0.963	33.896	-0.038	-0.038	0.000	0.000	0.000
84	B	87	SER	0	0.004	0.031	30.899	-0.002	-0.002	0.000	0.000	0.000
85	B	88	THR	0	0.029	-0.013	31.464	0.000	0.000	0.000	0.000	0.000
86	B	89	ALA	0	0.004	0.006	28.069	0.000	0.000	0.000	0.000	0.000
87	B	90	LEU	0	0.023	0.014	25.817	-0.005	-0.005	0.000	0.000	0.000
88	B	91	LEU	0	-0.004	-0.009	26.744	0.000	0.000	0.000	0.000	0.000
89	B	92	ALA	0	0.000	-0.001	27.585	0.003	0.003	0.000	0.000	0.000
90	B	93	LEU	0	-0.002	0.002	21.145	0.000	0.000	0.000	0.000	0.000
91	B	94	ILE	0	-0.010	-0.004	22.544	-0.003	-0.003	0.000	0.000	0.000
92	B	95	ASP	-1	-0.798	-0.884	23.027	-0.030	-0.030	0.000	0.000	0.000
93	B	96	ALA	0	-0.025	-0.008	21.340	0.005	0.005	0.000	0.000	0.000
94	B	97	PHE	0	0.026	-0.005	16.119	-0.001	-0.001	0.000	0.000	0.000
95	B	98	SER	0	0.002	0.001	18.556	0.011	0.011	0.000	0.000	0.000
96	B	99	GLN	0	-0.071	-0.038	20.319	0.014	0.014	0.000	0.000	0.000
97	B	100	GLN	0	-0.049	-0.014	16.143	-0.010	-0.010	0.000	0.000	0.000
98	B	101	GLY	0	-0.021	0.000	15.760	0.005	0.005	0.000	0.000	0.000
99	B	102	LYS	1	0.797	0.912	12.719	0.190	0.190	0.000	0.000	0.000
100	B	103	LEU	0	-0.006	-0.004	15.439	0.006	0.006	0.000	0.000	0.000
101	B	104	VAL	0	0.006	0.015	17.345	-0.026	-0.026	0.000	0.000	0.000
102	B	105	ALA	0	0.012	0.001	20.296	0.015	0.015	0.000	0.000	0.000
103	B	106	ALA	0	-0.019	-0.004	22.079	-0.010	-0.010	0.000	0.000	0.000
104	B	107	ILE	0	-0.021	-0.003	25.598	0.009	0.009	0.000	0.000	0.000
105	B	108	CYS	0	-0.061	-0.035	28.225	-0.001	-0.001	0.000	0.000	0.000
106	B	109	ALA	0	0.028	0.006	32.031	0.003	0.003	0.000	0.000	0.000
107	B	110	THR	0	-0.004	-0.015	28.178	0.003	0.003	0.000	0.000	0.000
108	B	111	PRO	0	0.005	0.011	28.729	0.001	0.001	0.000	0.000	0.000
109	B	112	ALA	0	0.002	0.009	30.893	0.003	0.003	0.000	0.000	0.000
110	B	113	LEU	0	-0.030	-0.032	34.502	0.001	0.001	0.000	0.000	0.000
111	B	114	VAL	0	0.006	0.015	29.572	-0.001	-0.001	0.000	0.000	0.000
112	B	115	PHE	0	-0.004	-0.011	25.583	0.002	0.002	0.000	0.000	0.000
113	B	116	ALA	0	0.030	0.023	31.338	0.002	0.002	0.000	0.000	0.000
114	B	117	LYS	1	0.873	0.950	34.748	0.022	0.022	0.000	0.000	0.000
115	B	118	GLN	0	-0.005	-0.013	32.960	0.001	0.001	0.000	0.000	0.000
116	B	119	GLN	0	-0.060	-0.010	33.599	0.002	0.002	0.000	0.000	0.000
117	B	120	LYS	1	0.852	0.917	28.355	0.033	0.033	0.000	0.000	0.000
118	B	121	PHE	0	0.017	0.000	23.710	0.002	0.002	0.000	0.000	0.000
119	B	122	VAL	0	0.082	0.048	28.972	0.003	0.003	0.000	0.000	0.000
120	B	123	GLY	0	0.002	-0.003	30.922	0.003	0.003	0.000	0.000	0.000
121	B	124	ALA	0	-0.032	-0.006	27.924	0.005	0.005	0.000	0.000	0.000
122	B	125	ARG	1	0.858	0.937	29.396	-0.019	-0.019	0.000	0.000	0.000
123	B	126	MET	0	0.050	0.028	28.732	-0.001	-0.001	0.000	0.000	0.000
124	B	127	THR	0	-0.012	-0.012	29.537	0.001	0.001	0.000	0.000	0.000
125	B	128	CYS	0	-0.015	-0.007	31.016	-0.002	-0.002	0.000	0.000	0.000
126	B	129	HIS	0	0.070	0.047	32.932	0.003	0.003	0.000	0.000	0.000
127	B	130	PRO	0	0.018	-0.009	35.410	0.001	0.001	0.000	0.000	0.000
128	B	131	ASN	0	-0.043	-0.030	38.528	0.003	0.003	0.000	0.000	0.000
129	B	132	PHE	0	0.021	0.006	36.794	-0.001	-0.001	0.000	0.000	0.000
130	B	133	PHE	0	-0.005	-0.005	35.509	0.001	0.001	0.000	0.000	0.000
131	B	134	ASP	-1	-0.903	-0.940	38.876	-0.010	-0.010	0.000	0.000	0.000
132	B	135	HIS	0	-0.052	-0.041	37.857	-0.002	-0.002	0.000	0.000	0.000
133	B	136	ILE	0	-0.037	-0.015	34.106	0.000	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.045	0.031	36.240	0.001	0.001	0.000	0.000	0.000
135	B	138	SER	0	0.005	0.005	37.855	0.001	0.001	0.000	0.000	0.000
136	B	139	GLU	-1	-0.884	-0.952	37.643	0.007	0.007	0.000	0.000	0.000
137	B	140	ARG	1	0.787	0.870	31.804	-0.014	-0.014	0.000	0.000	0.000
138	B	141	LEU	0	0.001	0.027	33.588	0.000	0.000	0.000	0.000	0.000
139	B	142	SER	0	-0.083	-0.056	31.336	0.002	0.002	0.000	0.000	0.000
140	B	143	ARG	1	0.979	0.980	33.778	-0.006	-0.006	0.000	0.000	0.000
141	B	144	GLN	0	0.041	0.035	28.534	-0.001	-0.001	0.000	0.000	0.000
142	B	145	ARG	1	0.861	0.914	30.272	0.003	0.003	0.000	0.000	0.000
143	B	146	VAL	0	0.053	0.044	24.128	-0.006	-0.006	0.000	0.000	0.000
144	B	147	CYS	0	-0.097	-0.034	27.003	0.007	0.007	0.000	0.000	0.000
145	B	148	TYR	0	0.083	0.032	18.688	-0.008	-0.008	0.000	0.000	0.000
146	B	149	TYR	0	-0.009	-0.005	24.169	0.007	0.007	0.000	0.000	0.000
147	B	150	ALA	0	0.048	0.005	21.269	-0.003	-0.003	0.000	0.000	0.000
148	B	151	THR	0	-0.044	-0.019	21.416	0.004	0.004	0.000	0.000	0.000
149	B	152	GLN	0	-0.024	-0.023	23.118	-0.004	-0.004	0.000	0.000	0.000
150	B	153	HIS	0	0.023	0.035	17.705	-0.019	-0.019	0.000	0.000	0.000
151	B	154	LEU	0	0.022	0.025	20.318	-0.013	-0.013	0.000	0.000	0.000
152	B	155	LEU	0	-0.021	-0.009	20.299	0.010	0.010	0.000	0.000	0.000
153	B	156	THR	0	0.033	0.018	23.116	-0.009	-0.009	0.000	0.000	0.000
154	B	157	SER	0	0.019	-0.017	26.441	0.004	0.004	0.000	0.000	0.000
155	B	158	GLN	0	-0.015	-0.016	28.417	-0.004	-0.004	0.000	0.000	0.000
156	B	159	GLY	0	0.041	0.004	30.941	-0.001	-0.001	0.000	0.000	0.000
157	B	160	PRO	0	0.053	0.025	30.633	0.000	0.000	0.000	0.000	0.000
158	B	161	GLY	0	-0.014	-0.004	30.566	-0.002	-0.002	0.000	0.000	0.000
159	B	162	THR	0	-0.016	-0.015	28.924	0.003	0.003	0.000	0.000	0.000
160	B	163	ALA	0	0.029	0.017	26.642	0.001	0.001	0.000	0.000	0.000
161	B	164	LEU	0	0.052	0.027	23.315	-0.004	-0.004	0.000	0.000	0.000
162	B	165	GLU	-1	-0.729	-0.839	23.403	-0.007	-0.007	0.000	0.000	0.000
163	B	166	PHE	0	-0.016	-0.015	23.224	0.006	0.006	0.000	0.000	0.000
164	B	167	ALA	0	0.032	0.015	20.319	0.001	0.001	0.000	0.000	0.000
165	B	168	LEU	0	0.023	0.009	18.796	-0.004	-0.004	0.000	0.000	0.000
166	B	169	ALA	0	0.009	0.012	18.461	0.012	0.012	0.000	0.000	0.000
167	B	170	MET	0	-0.034	-0.021	17.016	0.012	0.012	0.000	0.000	0.000
168	B	171	ILE	0	-0.001	0.006	13.501	0.002	0.002	0.000	0.000	0.000
169	B	172	ALA	0	-0.010	-0.002	13.659	0.025	0.025	0.000	0.000	0.000
170	B	173	LEU	0	-0.057	-0.025	14.630	0.037	0.037	0.000	0.000	0.000
171	B	174	LEU	0	-0.061	-0.020	11.340	0.030	0.030	0.000	0.000	0.000
172	B	175	ALA	0	-0.041	-0.034	9.458	0.046	0.046	0.000	0.000	0.000
173	B	176	GLY	0	0.022	0.034	10.356	0.057	0.057	0.000	0.000	0.000
174	B	177	VAL	0	0.025	-0.010	12.969	-0.039	-0.039	0.000	0.000	0.000
175	B	178	GLU	-1	-0.944	-0.965	13.976	0.181	0.181	0.000	0.000	0.000
176	B	179	LEU	0	0.010	0.016	10.411	-0.021	-0.021	0.000	0.000	0.000
177	B	180	ALA	0	0.008	0.000	13.997	-0.031	-0.031	0.000	0.000	0.000
178	B	181	GLN	0	0.026	-0.006	16.843	-0.023	-0.023	0.000	0.000	0.000
179	B	182	HIS	0	-0.040	-0.009	15.830	0.005	0.005	0.000	0.000	0.000
180	B	183	VAL	0	-0.017	-0.013	15.832	-0.013	-0.013	0.000	0.000	0.000
181	B	184	ALA	0	0.013	-0.003	18.549	-0.007	-0.007	0.000	0.000	0.000
182	B	185	ALA	0	-0.038	-0.004	21.448	-0.002	-0.002	0.000	0.000	0.000
183	B	186	PRO	0	-0.054	-0.029	21.980	0.002	0.002	0.000	0.000	0.000
184	B	187	MET	0	-0.007	0.004	22.495	-0.004	-0.004	0.000	0.000	0.000
185	B	188	VAL	0	-0.069	-0.028	25.812	0.001	0.001	0.000	0.000	0.000
186	B	189	LEU	0	0.026	0.022	24.618	-0.001	-0.001	0.000	0.000	0.000
187	B	190	HIS	0	0.015	0.008	28.757	0.004	0.004	0.000	0.000	0.000
188	B	191	PRO	0	0.026	-0.006	30.279	0.002	0.002	0.000	0.000	0.000
189	B	192	GLN	0	-0.012	-0.024	30.247	0.005	0.005	0.000	0.000	0.000
190	B	193	GLN	0	-0.089	-0.044	28.409	0.001	0.001	0.000	0.000	0.000
191	B	194	LEU	0	0.038	0.023	24.078	-0.001	-0.001	0.000	0.000	0.000
192	B	195	THR	0	-0.052	-0.020	26.014	0.006	0.006	0.000	0.000	0.000
193	B	196	GLU	-1	-0.921	-0.960	26.077	0.025	0.025	0.000	0.000	0.000
194	B	197	LEU	0	-0.005	0.019	19.733	0.006	0.006	0.000	0.000	0.000
195	B	198	SER	0	-0.048	-0.039	21.506	0.013	0.013	0.000	0.000	0.000
196	B	199	GLY	0	0.000	-0.004	21.644	0.000	0.000	0.000	0.000	0.000
197	B	200	PHE	0	-0.042	-0.016	19.498	-0.007	-0.007	0.000	0.000	0.000
198	B	201	NME	0	0.008	0.016	17.410	0.010	0.010	0.000	0.000	0.000
199	B	206	CL-	-1	-0.900	-0.907	37.388	-0.036	-0.036	0.000	0.000	0.000
200	B	207	NA+	1	-1.258	-0.732	30.185	0.094	0.094	0.000	0.000	0.000
201	B	208	CL-	-1	-0.854	-0.909	25.544	-0.050	-0.050	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ACE)