FMO DATABASE

FMODB ID: PKG63

Calculation Name: 1DI6-A-Xray25

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1DI6

Chain ID: A

ChEMBL ID:

UniProt ID: P0AF03

Base Structure: X-ray

Registration Date: 2018-07-25

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2237658.261064
FMO2-HF: Nuclear repulsion	2159355.669473
FMO2-HF: Total energy	-78302.591591
FMO2-MP2: Total energy	-78525.521708

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
1.44	-4.845	13.843	-3.548	-4.007	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.051

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	3	THR	0	0.033	0.016	3.773	0.948	1.879	-0.017	-0.409	-0.504	0.000
4	A	4	LEU	0	-0.042	-0.003	7.053	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.834	0.893	9.052	0.575	0.575	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.027	-0.020	12.630	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.048	0.017	15.254	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.066	-0.032	18.641	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.039	0.003	21.581	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.059	-0.046	25.136	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.001	-0.001	28.203	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.000	-0.016	31.229	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.771	-0.883	34.375	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.709	0.853	33.902	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	NME	0	0.028	0.023	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	21	ACE	0	0.025	0.000	34.638	0.001	0.001	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.762	-0.882	29.088	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.926	0.977	30.427	0.013	0.013	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.052	0.036	27.985	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.026	0.017	23.566	0.002	0.002	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.007	0.010	23.860	0.001	0.001	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.029	-0.010	24.375	0.006	0.006	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.007	0.000	21.056	0.010	0.010	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.872	-0.938	19.731	-0.061	-0.061	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.893	-0.941	19.489	0.009	0.009	0.000	0.000	0.000	0.000
26	A	31	TRP	0	-0.011	-0.012	17.194	0.012	0.012	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.048	0.025	15.273	0.022	0.022	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.010	-0.006	15.396	0.015	0.015	0.000	0.000	0.000	0.000
29	A	34	SER	0	-0.047	-0.014	16.104	0.030	0.030	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.040	0.022	16.121	0.030	0.030	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.011	-0.005	10.430	0.043	0.043	0.000	0.000	0.000	0.000
32	A	37	THR	0	0.008	-0.003	9.919	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.039	-0.022	4.972	0.132	0.132	0.000	0.000	0.000	0.000
34	A	39	PRO	0	0.065	0.030	5.087	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	40	PHE	0	-0.027	-0.020	7.932	-0.164	-0.164	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.766	-0.841	10.605	-0.488	-0.488	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.030	-0.012	13.544	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.819	-0.916	16.997	-0.201	-0.201	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.055	-0.027	19.836	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.819	0.907	22.822	0.146	0.146	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.009	0.006	26.203	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.030	-0.017	29.262	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.023	0.009	31.907	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.750	-0.862	34.222	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.883	-0.913	35.246	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	51	GLN	0	-0.006	-0.014	34.383	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.027	0.007	33.639	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	ILE	0	0.016	0.009	32.100	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.018	0.015	29.099	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.816	-0.909	28.863	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	56	GLN	0	-0.030	-0.024	28.616	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	57	THR	0	0.030	0.005	25.865	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.027	0.004	23.986	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	59	CYS	0	-0.051	-0.027	23.534	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.753	-0.848	24.043	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.014	-0.019	20.467	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.019	-0.009	19.217	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.762	-0.856	19.402	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.946	-0.972	21.419	-0.162	-0.162	0.000	0.000	0.000	0.000
60	A	65	MET	0	-0.064	-0.023	19.105	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.031	-0.002	15.506	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	67	CYS	0	-0.047	-0.008	14.679	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	68	HIS	0	0.098	0.063	10.038	0.083	0.083	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.014	-0.011	13.563	0.052	0.052	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.022	0.020	15.603	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.019	-0.007	17.896	0.019	0.019	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.030	-0.001	21.117	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.102	-0.077	24.871	0.009	0.009	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.041	0.015	27.484	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.029	0.030	30.992	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.079	-0.084	29.983	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.043	0.036	33.352	0.002	0.002	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.028	-0.014	36.837	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.009	0.003	40.059	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.912	0.957	40.365	0.033	0.033	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.720	0.815	39.638	0.034	0.034	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.712	-0.787	36.238	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.012	0.003	34.926	0.001	0.001	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.002	-0.001	29.023	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.006	0.008	30.187	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.751	-0.834	31.197	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.056	0.021	30.806	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.017	-0.017	25.739	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.008	-0.014	27.768	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.014	0.016	30.053	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.063	-0.027	25.947	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.036	-0.003	25.645	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.777	-0.874	24.058	-0.125	-0.125	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.900	0.938	22.656	0.085	0.085	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.886	-0.935	25.043	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	96	MET	0	-0.028	-0.016	20.754	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.021	0.024	24.978	0.003	0.003	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.064	0.019	25.935	0.003	0.003	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.019	0.010	18.770	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.066	0.033	24.925	0.004	0.004	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.915	-0.929	28.289	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	102	GLN	0	0.056	0.014	25.837	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	MET	0	-0.038	-0.002	25.147	0.005	0.005	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.848	0.933	27.624	0.022	0.022	0.000	0.000	0.000	0.000
100	A	105	GLN	0	-0.040	-0.024	30.424	0.005	0.005	0.000	0.000	0.000	0.000
101	A	106	ILE	0	0.012	0.019	25.290	0.003	0.003	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.017	0.013	29.633	0.002	0.002	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.061	-0.017	31.701	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.045	0.005	32.356	0.003	0.003	0.000	0.000	0.000	0.000
105	A	110	PHE	0	-0.057	-0.012	29.774	0.001	0.001	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.001	-0.010	35.284	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	PRO	0	0.054	0.022	37.143	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.001	-0.018	39.303	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.029	0.040	33.914	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.012	-0.010	34.976	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.046	-0.017	37.104	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	117	SER	0	-0.035	-0.060	31.803	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.816	0.876	33.836	0.035	0.035	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.087	0.117	28.330	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.007	-0.009	27.102	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.013	0.005	23.713	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.042	-0.024	23.091	0.006	0.006	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.001	-0.002	19.295	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.816	0.888	20.772	0.145	0.145	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.909	0.968	19.655	0.152	0.152	0.000	0.000	0.000	0.000
121	A	126	GLN	0	0.023	0.011	14.428	0.053	0.053	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.013	0.025	15.511	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.015	0.001	16.385	0.033	0.033	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.017	0.006	18.135	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.014	-0.006	19.181	0.016	0.016	0.000	0.000	0.000	0.000
126	A	131	ASN	0	-0.015	-0.019	22.478	0.002	0.002	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.010	-0.016	21.977	0.010	0.010	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.083	0.030	26.440	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.091	0.095	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	135	GLN	0	-0.074	-0.038	31.292	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	PRO	0	0.063	0.008	28.633	0.002	0.002	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.827	0.890	28.227	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.010	0.000	29.107	0.004	0.004	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.003	0.027	24.201	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.905	0.948	24.135	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.804	-0.853	24.740	0.021	0.021	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.017	-0.013	24.421	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.020	-0.006	19.514	0.003	0.003	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.823	-0.901	20.992	0.077	0.077	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.016	-0.027	22.709	0.010	0.010	0.000	0.000	0.000	0.000
141	A	146	VAL	0	-0.053	-0.011	25.773	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.905	0.964	22.638	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.802	-0.890	28.927	0.060	0.060	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.055	-0.043	31.282	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.946	-0.972	31.837	0.065	0.065	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.025	0.008	27.963	0.007	0.007	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.081	-0.036	26.551	0.016	0.016	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.010	-0.004	23.353	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.056	-0.024	26.771	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.011	-0.012	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	156	HIS	0	0.002	0.016	21.392	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.066	0.030	22.400	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.002	-0.004	20.858	0.006	0.006	0.000	0.000	0.000	0.000
154	A	159	PHE	0	0.048	0.008	13.411	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.017	0.014	16.271	0.012	0.012	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.042	-0.024	16.532	0.024	0.024	0.000	0.000	0.000	0.000
157	A	162	VAL	0	-0.028	0.001	13.655	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.051	0.036	10.175	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	164	TYR	0	0.008	-0.024	10.884	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	165	CYS	0	-0.057	-0.027	12.884	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.076	0.036	9.374	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.010	0.023	8.820	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.088	-0.039	10.351	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.054	-0.017	13.346	0.010	0.010	0.000	0.000	0.000	0.000
165	A	170	GLU	-1	-0.971	-0.975	11.186	-0.291	-0.291	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.006	0.010	9.421	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	172	PRO	0	0.009	0.012	5.193	0.073	0.073	0.000	0.000	0.000	0.000
168	A	173	TYR	0	-0.026	-0.022	2.980	0.265	0.634	0.057	-0.153	-0.272	0.000
169	A	174	VAL	0	-0.043	-0.002	4.227	0.285	0.394	-0.001	-0.026	-0.082	0.000
170	A	175	GLU	-1	-0.915	-0.983	6.728	1.544	1.544	0.000	0.000	0.000	0.000
171	A	176	THR	0	-0.009	-0.030	8.973	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.045	0.033	12.560	0.051	0.051	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.035	-0.024	14.891	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.921	-0.960	17.697	0.193	0.193	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.039	0.001	18.285	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	181	VAL	0	0.027	-0.005	16.348	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.003	0.039	16.448	0.027	0.027	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.052	0.029	12.541	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.014	-0.008	14.381	0.038	0.038	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.845	0.905	8.256	-0.385	-0.385	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.013	0.013	15.090	0.017	0.017	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.956	0.945	15.412	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	188	SER	0	-0.058	-0.043	15.487	0.031	0.031	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.009	0.023	12.075	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.922	0.990	10.667	-0.235	-0.235	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.835	0.901	3.096	-1.892	-1.561	0.027	-0.176	-0.182	0.001
187	A	192	NME	0	-0.016	-0.001	9.737	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	201	SO4	-2	-1.671	-1.772	32.685	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	202	SO4	-2	-1.631	-1.744	2.393	1.169	-6.985	13.025	-2.486	-2.384	-0.026
190	A	203	SO4	-2	-1.879	-1.926	8.985	-1.790	-1.790	0.000	0.000	0.000	0.000
191	A	204	HOH	0	-0.003	0.002	28.322	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	205	HOH	0	0.014	-0.001	26.950	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	206	HOH	0	-0.032	-0.023	14.235	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	207	HOH	0	-0.002	-0.013	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	209	HOH	0	-0.015	-0.017	7.648	0.088	0.088	0.000	0.000	0.000	0.000
196	A	210	HOH	0	-0.015	-0.010	24.733	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	215	HOH	0	0.021	0.015	32.222	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	HOH	0	-0.010	-0.010	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	218	HOH	0	0.013	0.010	30.778	0.002	0.002	0.000	0.000	0.000	0.000
200	A	219	HOH	0	0.012	0.003	38.601	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	HOH	0	-0.016	-0.010	40.013	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	HOH	0	-0.005	0.003	7.028	0.106	0.106	0.000	0.000	0.000	0.000
203	A	222	HOH	0	-0.028	-0.022	33.886	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	HOH	0	-0.005	-0.008	40.062	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	224	HOH	0	-0.029	-0.022	32.884	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	HOH	0	0.005	-0.005	4.805	0.118	0.118	0.000	0.000	0.000	0.000
207	A	226	HOH	0	-0.024	-0.012	13.291	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	227	HOH	0	-0.031	-0.017	42.594	0.000	0.000	0.000	0.000	0.000	0.000
209	A	228	HOH	0	-0.079	-0.047	21.414	0.005	0.005	0.000	0.000	0.000	0.000
210	A	229	HOH	0	-0.016	-0.028	38.747	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	230	HOH	0	-0.024	-0.022	33.420	0.001	0.001	0.000	0.000	0.000	0.000
212	A	231	HOH	0	-0.052	-0.034	15.574	0.014	0.014	0.000	0.000	0.000	0.000
213	A	232	HOH	0	-0.036	-0.023	33.513	0.002	0.002	0.000	0.000	0.000	0.000
214	A	233	HOH	0	-0.001	0.004	38.392	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	HOH	0	-0.061	-0.041	35.160	0.002	0.002	0.000	0.000	0.000	0.000
216	A	236	HOH	0	0.045	0.026	32.192	0.001	0.001	0.000	0.000	0.000	0.000
217	A	237	HOH	0	-0.003	-0.009	28.833	0.002	0.002	0.000	0.000	0.000	0.000
218	A	238	HOH	0	0.000	-0.002	13.758	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	239	HOH	0	-0.047	-0.035	13.502	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	242	HOH	0	-0.049	-0.039	28.529	0.004	0.004	0.000	0.000	0.000	0.000
221	A	244	HOH	0	-0.065	-0.043	36.006	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	HOH	0	-0.031	-0.016	8.705	0.071	0.071	0.000	0.000	0.000	0.000
223	A	246	HOH	0	-0.017	-0.023	38.718	0.001	0.001	0.000	0.000	0.000	0.000
224	A	247	HOH	0	-0.060	-0.052	11.263	0.043	0.043	0.000	0.000	0.000	0.000
225	A	248	HOH	0	-0.062	-0.047	16.710	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	250	HOH	0	-0.037	-0.021	19.297	0.009	0.009	0.000	0.000	0.000	0.000
227	A	251	HOH	0	-0.055	-0.043	37.970	0.001	0.001	0.000	0.000	0.000	0.000
228	A	255	HOH	0	-0.044	-0.035	21.586	0.003	0.003	0.000	0.000	0.000	0.000
229	A	257	HOH	0	0.010	0.004	19.668	0.000	0.000	0.000	0.000	0.000	0.000
230	A	259	HOH	0	-0.008	0.002	32.388	0.000	0.000	0.000	0.000	0.000	0.000
231	A	260	HOH	0	0.030	0.021	20.254	0.008	0.008	0.000	0.000	0.000	0.000
232	A	263	HOH	0	-0.013	-0.006	36.077	0.001	0.001	0.000	0.000	0.000	0.000
233	A	264	HOH	0	-0.061	-0.037	5.349	0.195	0.195	0.000	0.000	0.000	0.000
234	A	267	HOH	0	-0.031	-0.037	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	268	HOH	0	-0.025	-0.014	15.602	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	270	HOH	0	-0.036	-0.022	10.778	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	273	HOH	0	-0.044	-0.026	27.951	0.001	0.001	0.000	0.000	0.000	0.000
238	A	274	HOH	0	-0.038	-0.029	20.696	0.005	0.005	0.000	0.000	0.000	0.000
239	A	277	HOH	0	-0.023	-0.022	37.178	0.000	0.000	0.000	0.000	0.000	0.000
240	A	278	HOH	0	-0.014	0.000	2.418	1.418	1.547	0.752	-0.298	-0.583	0.002
241	A	279	HOH	0	0.005	0.001	33.680	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	280	HOH	0	-0.013	-0.021	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	282	HOH	0	-0.024	-0.039	31.422	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	283	HOH	0	0.033	0.021	21.984	0.001	0.001	0.000	0.000	0.000	0.000
245	A	285	HOH	0	-0.004	-0.007	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	288	HOH	0	0.018	0.005	17.970	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	293	HOH	0	-0.066	-0.045	27.500	0.001	0.001	0.000	0.000	0.000	0.000
248	A	295	HOH	0	-0.058	-0.030	14.374	0.009	0.009	0.000	0.000	0.000	0.000
249	A	296	HOH	0	0.035	0.023	15.162	0.004	0.004	0.000	0.000	0.000	0.000
250	A	299	HOH	0	-0.042	-0.026	18.154	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	302	HOH	0	0.009	0.022	28.697	0.004	0.004	0.000	0.000	0.000	0.000
252	A	303	HOH	0	-0.015	-0.009	31.579	0.002	0.002	0.000	0.000	0.000	0.000
253	A	307	HOH	0	-0.036	-0.015	30.894	0.002	0.002	0.000	0.000	0.000	0.000
254	A	308	HOH	0	-0.020	-0.016	30.078	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	309	HOH	0	-0.055	-0.048	26.399	0.004	0.004	0.000	0.000	0.000	0.000
256	A	310	HOH	0	-0.047	-0.040	39.082	0.001	0.001	0.000	0.000	0.000	0.000
257	A	311	HOH	0	-0.009	-0.002	12.083	0.019	0.019	0.000	0.000	0.000	0.000
258	A	312	HOH	0	-0.052	-0.037	24.293	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	313	HOH	0	-0.063	-0.060	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	317	HOH	0	-0.048	-0.041	36.252	0.000	0.000	0.000	0.000	0.000	0.000
261	A	319	HOH	0	-0.022	-0.015	24.630	0.003	0.003	0.000	0.000	0.000	0.000
262	A	320	HOH	0	-0.049	-0.045	29.687	0.000	0.000	0.000	0.000	0.000	0.000
263	A	321	HOH	0	-0.011	-0.016	28.446	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	323	HOH	0	0.011	0.013	33.166	0.000	0.000	0.000	0.000	0.000	0.000
265	A	324	HOH	0	-0.041	-0.040	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	325	HOH	0	0.020	0.014	40.089	0.000	0.000	0.000	0.000	0.000	0.000
267	A	326	HOH	0	-0.002	-0.008	29.174	0.001	0.001	0.000	0.000	0.000	0.000
268	A	327	HOH	0	-0.021	-0.025	5.360	0.225	0.225	0.000	0.000	0.000	0.000

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