FMO DATABASE

FMODB ID: P8N4Y

Calculation Name: 3N79-A-Xray33

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3N79

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XDM8

Base Structure: X-ray

Registration Date: 2018-09-07

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	269
LigandCharge	CL-=-1,SO4=-2,NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2014399.793369
FMO2-HF: Nuclear repulsion	1938835.066957
FMO2-HF: Total energy	-75564.726412
FMO2-MP2: Total energy	-75775.624875

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.
-3.513	-6.427	14.297	-6.005	-5.378	-0.033

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 : -0.048 / q_NPA : -0.049

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	GLN	0	-0.027	0.018	3.549	0.859	2.184	-0.012	-0.600	-0.712	-0.001
4	A	4	ALA	0	-0.008	0.011	4.847	-0.141	-0.110	-0.001	-0.005	-0.026	0.000
5	A	5	ILE	0	0.023	0.006	7.439	0.087	0.087	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.014	0.013	10.110	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.053	-0.025	13.589	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.053	0.024	16.458	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.803	-0.878	20.085	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.026	0.013	23.098	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.005	-0.008	26.697	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.005	0.006	29.806	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.050	0.018	29.547	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.003	0.005	30.027	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.876	0.944	28.664	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.042	0.019	26.331	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.026	-0.025	26.044	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.838	-0.884	27.570	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.036	0.001	24.351	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.007	0.011	22.781	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.807	-0.895	23.289	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	0.002	25.195	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.010	0.000	19.951	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.030	0.001	19.586	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.847	0.922	21.569	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.073	-0.020	20.900	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.011	-0.010	17.560	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.007	0.006	16.235	0.044	0.044	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.043	-0.004	14.356	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.876	-0.935	14.123	-0.136	-0.136	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.043	-0.043	15.614	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.055	-0.029	11.957	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.007	-0.011	16.604	0.020	0.020	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.008	0.001	19.353	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.943	0.980	22.343	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.044	0.022	25.190	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.062	-0.018	23.937	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.026	0.030	27.832	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.003	-0.026	29.827	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.011	-0.020	31.584	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.878	0.984	25.849	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.003	-0.009	24.671	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	0.004	19.275	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.008	-0.004	20.089	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.019	-0.019	14.296	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.040	0.017	14.714	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.043	0.005	10.982	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.055	0.038	9.874	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.874	-0.935	9.099	-0.917	-0.917	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.033	-0.035	8.245	0.157	0.157	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.021	0.012	9.969	0.132	0.132	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.009	0.005	13.318	0.070	0.070	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.004	0.009	10.789	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.028	-0.025	12.654	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.060	0.043	15.045	0.033	0.033	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.004	0.012	16.607	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.005	-0.016	15.391	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.920	-0.944	18.257	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.034	-0.023	20.552	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.014	-0.028	21.538	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.054	-0.045	20.785	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.036	-0.004	23.594	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.015	0.004	26.013	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.016	-0.010	25.887	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.037	0.019	27.885	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.890	-0.965	29.636	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.117	-0.056	30.246	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.007	0.005	23.285	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.082	-0.027	25.011	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.867	-0.948	21.151	0.048	0.048	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.052	-0.024	19.150	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	0.006	13.783	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.047	0.029	11.020	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.041	0.001	8.682	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.051	0.016	7.155	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.026	0.013	2.999	-2.079	-2.206	0.931	-0.428	-0.376	-0.009
77	A	77	ILE	0	0.004	0.004	2.796	1.112	2.208	1.262	-1.070	-1.288	-0.012
78	A	78	HIS	0	0.101	0.032	2.193	-0.149	-0.369	3.365	-2.129	-1.016	-0.006
79	A	79	PRO	0	0.038	0.021	2.780	-0.271	-1.128	0.206	0.865	-0.213	-0.001
80	A	80	SER	0	0.020	0.018	5.727	-0.199	-0.199	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.035	0.000	6.910	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.024	-0.001	7.282	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.035	0.028	10.042	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.017	0.030	11.989	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.013	0.003	11.248	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.001	-0.006	14.577	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.015	-0.008	16.532	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.054	-0.006	17.543	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.033	-0.012	11.656	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.007	-0.009	15.877	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.004	17.127	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.893	-0.935	16.529	0.192	0.192	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.852	0.928	18.853	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.980	0.956	21.103	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.033	0.013	23.608	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.048	0.016	22.346	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.074	0.078	21.024	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.005	0.001	19.585	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.037	-0.015	19.357	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.011	0.002	17.191	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.845	-0.927	18.532	0.172	0.172	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.035	-0.002	16.744	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	TRP	0	0.010	0.008	19.961	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.013	-0.003	18.110	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.102	0.004	14.834	0.026	0.026	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.010	0.016	13.506	0.051	0.051	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.006	0.003	12.828	0.075	0.075	0.000	0.000	0.000	0.000
108	A	108	CYS	0	0.007	0.021	13.801	0.059	0.059	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.042	0.018	8.881	0.088	0.088	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.007	0.013	8.921	0.182	0.182	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.034	0.020	9.581	0.168	0.168	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.025	-0.001	10.412	0.048	0.048	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.749	-0.870	4.107	4.248	4.540	0.000	-0.058	-0.234	0.000
114	A	114	ARG	1	0.910	0.948	7.111	-0.339	-0.339	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.018	9.028	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.029	-0.006	6.839	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.824	0.931	1.950	-6.224	-10.679	8.547	-2.578	-1.514	-0.004
118	A	118	GLY	0	0.001	0.021	7.442	-0.223	-0.223	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.088	-0.051	10.844	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.033	-0.016	11.414	0.095	0.095	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.009	0.019	12.534	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.040	0.025	12.214	0.075	0.075	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.033	-0.026	10.116	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.027	-0.004	12.914	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.804	0.896	15.696	-0.200	-0.200	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.001	-0.003	12.463	0.035	0.035	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.018	0.018	15.813	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.007	-0.003	18.354	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.058	-0.018	20.663	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.061	-0.047	23.918	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.068	0.036	22.875	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.031	-0.001	18.680	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.009	0.016	19.887	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.015	0.005	22.517	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.880	0.936	21.983	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.055	0.005	18.042	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.017	-0.022	18.668	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.011	0.025	13.911	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.014	-0.011	16.558	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.013	0.007	13.960	0.029	0.029	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.007	-0.011	16.492	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.087	0.025	17.113	0.028	0.028	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.925	-0.993	19.192	0.150	0.150	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.028	-0.036	20.598	0.021	0.021	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.002	-0.002	21.914	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.661	-0.771	15.974	0.392	0.392	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.011	0.000	17.094	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.035	-0.017	18.586	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.049	0.033	16.384	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.009	0.017	14.295	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.008	-0.012	15.235	0.029	0.029	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.020	-0.008	17.900	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.044	0.039	11.997	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.002	0.002	13.879	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.045	-0.052	14.806	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.944	-0.964	16.810	0.280	0.280	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.007	0.008	13.200	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.036	-0.023	15.240	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.019	0.014	17.387	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.920	-0.944	15.493	0.301	0.301	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.794	0.880	13.479	-0.370	-0.370	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.024	0.003	20.386	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.032	-0.009	18.519	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.016	0.003	19.828	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.051	-0.020	21.491	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.015	-0.004	22.990	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.931	0.984	21.361	-0.211	-0.211	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.037	-0.014	22.411	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.039	0.020	21.800	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.007	0.002	23.940	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.037	0.000	25.567	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.820	0.864	26.934	-0.114	-0.114	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.074	0.065	25.574	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.129	0.105	28.786	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.898	-0.951	31.056	0.074	0.074	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.045	0.035	32.273	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.031	-0.023	29.401	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.319	0.230	22.963	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	ARG	1	1.015	1.008	26.140	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.000	0.015	26.146	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.037	-0.024	23.814	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.028	0.011	21.468	0.019	0.019	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.905	-0.954	21.453	0.100	0.100	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.004	0.016	23.642	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	NME	0	-0.057	-0.025	25.074	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	193	SO4	-2	-1.804	-1.882	33.103	0.192	0.192	0.000	0.000	0.000	0.000
187	A	194	CL-	-1	-0.802	-0.790	18.059	0.265	0.265	0.000	0.000	0.000	0.000
188	A	195	NA+	1	0.185	0.554	27.649	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	196	HOH	0	0.030	0.013	13.978	0.004	0.004	0.000	0.000	0.000	0.000
190	A	197	HOH	0	0.013	0.006	30.644	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	HOH	0	-0.034	-0.024	31.122	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	HOH	0	-0.028	-0.017	10.421	0.025	0.025	0.000	0.000	0.000	0.000
193	A	200	HOH	0	0.000	0.006	19.618	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	HOH	0	-0.004	-0.003	17.392	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	202	HOH	0	0.010	-0.008	31.147	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	HOH	0	-0.029	-0.023	17.289	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	204	HOH	0	0.023	0.012	17.660	0.012	0.012	0.000	0.000	0.000	0.000
198	A	205	HOH	0	-0.033	-0.028	31.534	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	HOH	0	-0.050	-0.038	20.981	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	207	HOH	0	0.018	0.011	23.504	0.005	0.005	0.000	0.000	0.000	0.000
201	A	208	HOH	0	-0.032	-0.018	19.192	0.000	0.000	0.000	0.000	0.000	0.000
202	A	209	HOH	0	-0.066	-0.039	28.979	0.001	0.001	0.000	0.000	0.000	0.000
203	A	210	HOH	0	0.006	0.001	19.347	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	211	HOH	0	-0.024	-0.015	22.152	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	212	HOH	0	-0.040	-0.033	9.547	0.044	0.044	0.000	0.000	0.000	0.000
206	A	213	HOH	0	-0.031	-0.018	33.962	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	HOH	0	-0.010	-0.010	22.426	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	216	HOH	0	-0.045	-0.060	16.106	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	217	HOH	0	-0.058	-0.032	25.484	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	218	HOH	0	-0.051	-0.036	7.338	0.100	0.100	0.000	0.000	0.000	0.000
211	A	219	HOH	0	-0.023	-0.021	8.028	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	220	HOH	0	0.007	0.013	33.820	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	223	HOH	0	-0.066	-0.098	15.656	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	225	HOH	0	-0.034	-0.022	27.420	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	226	HOH	0	0.023	0.016	21.797	0.001	0.001	0.000	0.000	0.000	0.000
216	A	227	HOH	0	0.028	0.033	25.573	0.005	0.005	0.000	0.000	0.000	0.000
217	A	228	HOH	0	0.029	0.023	26.590	0.004	0.004	0.000	0.000	0.000	0.000
218	A	230	HOH	0	-0.042	-0.028	6.733	-0.169	-0.169	0.000	0.000	0.000	0.000
219	A	231	HOH	0	0.009	0.008	14.711	0.011	0.011	0.000	0.000	0.000	0.000
220	A	233	HOH	0	-0.004	-0.007	13.220	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	234	HOH	0	-0.030	-0.025	27.071	0.002	0.002	0.000	0.000	0.000	0.000
222	A	235	HOH	0	0.030	0.020	34.850	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	HOH	0	-0.017	-0.027	8.682	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	237	HOH	0	0.022	0.008	9.711	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	238	HOH	0	0.051	0.043	27.427	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	239	HOH	0	0.025	0.018	24.468	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	HOH	0	-0.003	-0.010	12.016	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	241	HOH	0	-0.014	-0.017	14.399	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	242	HOH	0	-0.039	-0.022	30.543	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	HOH	0	0.049	0.033	18.986	0.006	0.006	0.000	0.000	0.000	0.000
231	A	245	HOH	0	0.025	0.016	26.416	0.006	0.006	0.000	0.000	0.000	0.000
232	A	246	HOH	0	-0.043	-0.042	25.179	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	249	HOH	0	0.027	0.015	15.692	0.010	0.010	0.000	0.000	0.000	0.000
234	A	251	HOH	0	-0.011	-0.035	23.310	0.002	0.002	0.000	0.000	0.000	0.000
235	A	252	HOH	0	0.029	0.017	17.298	0.005	0.005	0.000	0.000	0.000	0.000
236	A	254	HOH	0	-0.044	-0.037	16.098	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	HOH	0	0.027	0.009	23.745	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	256	HOH	0	-0.013	-0.059	29.108	0.002	0.002	0.000	0.000	0.000	0.000
239	A	257	HOH	0	-0.003	-0.016	17.815	0.007	0.007	0.000	0.000	0.000	0.000
240	A	258	HOH	0	-0.064	-0.039	18.618	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	HOH	0	0.043	0.037	14.848	0.017	0.017	0.000	0.000	0.000	0.000
242	A	260	HOH	0	-0.059	-0.040	21.598	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	261	HOH	0	-0.017	-0.018	19.544	0.000	0.000	0.000	0.000	0.000	0.000
244	A	263	HOH	0	-0.013	0.000	25.193	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	HOH	0	0.030	0.016	24.113	0.003	0.003	0.000	0.000	0.000	0.000
246	A	267	HOH	0	-0.034	-0.021	32.110	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	268	HOH	0	-0.036	-0.020	21.235	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	270	HOH	0	-0.037	-0.038	29.717	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	271	HOH	0	-0.011	-0.012	18.016	0.000	0.000	0.000	0.000	0.000	0.000
250	A	273	HOH	0	-0.027	-0.022	23.509	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	274	HOH	0	-0.002	-0.012	6.807	0.177	0.177	0.000	0.000	0.000	0.000
252	A	278	HOH	0	-0.021	-0.018	19.746	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	279	HOH	0	-0.041	-0.030	11.809	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	281	HOH	0	0.021	0.014	39.082	0.001	0.001	0.000	0.000	0.000	0.000
255	A	285	HOH	0	-0.020	-0.017	13.841	0.032	0.032	0.000	0.000	0.000	0.000
256	A	287	HOH	0	-0.035	-0.020	23.085	0.002	0.002	0.000	0.000	0.000	0.000
257	A	288	HOH	0	0.034	0.026	32.291	0.002	0.002	0.000	0.000	0.000	0.000
258	A	290	HOH	0	0.008	0.009	9.081	-0.055	-0.055	0.000	0.000	0.000	0.000
259	A	292	HOH	0	0.025	0.015	26.562	0.000	0.000	0.000	0.000	0.000	0.000
260	A	293	HOH	0	-0.044	-0.024	4.712	-0.190	-0.189	-0.001	-0.002	0.001	0.000
261	A	295	HOH	0	-0.018	-0.029	6.858	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	297	HOH	0	-0.010	-0.013	12.263	0.023	0.023	0.000	0.000	0.000	0.000
263	A	298	HOH	0	-0.021	-0.032	20.181	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	300	HOH	0	-0.004	0.003	17.492	0.000	0.000	0.000	0.000	0.000	0.000
265	A	301	HOH	0	-0.014	-0.010	28.037	0.000	0.000	0.000	0.000	0.000	0.000
266	A	302	HOH	0	0.064	0.041	12.425	0.032	0.032	0.000	0.000	0.000	0.000
267	A	303	HOH	0	-0.031	-0.019	12.075	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	304	HOH	0	0.024	0.005	22.565	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	305	HOH	0	0.024	0.008	11.782	-0.002	-0.002	0.000	0.000	0.000	0.000

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