FMO DATABASE

FMODB ID: P37JL

Calculation Name: 4P82-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P82

Chain ID: A

ChEMBL ID:

UniProt ID: P39765

Base Structure: X-ray

Registration Date: 2018-09-06

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	265
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2199226.116734
FMO2-HF: Nuclear repulsion	2121751.913065
FMO2-HF: Total energy	-77474.20367
FMO2-MP2: Total energy	-77697.606668

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.245	1.931	-0.014	-0.863	-0.808	-0.002

Interaction energy analysis for fragmet #1(A:0: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 : -0.007

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	2	ASN	0	0.014	-0.010	3.859	-0.537	1.130	-0.013	-0.859	-0.794	-0.002
4	A	3	GLN	0	0.059	0.058	5.008	0.344	0.344	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.945	0.981	7.674	0.915	0.915	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.017	0.021	9.349	-0.123	-0.123	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.024	-0.017	12.066	0.057	0.057	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.032	-0.016	14.833	0.036	0.036	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.027	-0.023	18.173	0.036	0.036	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.734	-0.834	18.676	-0.243	-0.243	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.823	-0.928	19.954	-0.138	-0.138	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.068	0.054	22.726	0.014	0.014	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.073	-0.036	22.862	0.017	0.017	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.033	0.024	21.787	0.015	0.015	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.966	1.005	25.598	0.135	0.135	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.902	0.918	24.116	0.157	0.157	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.015	0.014	27.644	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.016	0.001	28.988	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	THR	0	0.022	0.019	31.560	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.776	0.896	29.957	0.098	0.098	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.005	0.004	31.080	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.034	0.012	35.028	0.005	0.005	0.000	0.000	0.000	0.000
23	A	22	HIS	0	0.051	0.025	37.449	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.812	-0.904	35.773	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	24	MET	0	-0.057	-0.023	36.576	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.059	0.030	40.898	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.849	-0.903	42.813	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.863	0.966	41.335	0.051	0.051	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.055	-0.029	42.732	0.005	0.005	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.978	0.984	46.479	0.034	0.034	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.091	0.056	46.514	0.001	0.001	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.032	-0.003	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ASN	0	0.028	0.029	46.219	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.034	-0.025	49.633	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	CYS	0	-0.065	-0.023	43.773	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.043	0.038	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.006	0.000	37.749	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.028	0.011	38.733	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.002	0.014	35.061	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.025	-0.024	32.505	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.932	0.969	27.546	0.083	0.083	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.004	-0.015	28.448	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.876	0.928	22.857	0.157	0.157	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.032	0.024	28.298	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.011	-0.003	30.842	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.009	-0.001	29.372	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.007	-0.011	27.418	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.016	0.007	31.330	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.979	0.997	34.671	0.075	0.075	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.763	0.857	26.692	0.133	0.133	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.039	-0.030	33.453	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.029	0.015	35.823	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.903	-0.927	36.858	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.835	0.898	30.754	0.099	0.099	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.025	-0.024	38.004	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.787	-0.861	41.014	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	56	GLN	0	-0.049	-0.016	40.084	0.004	0.004	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.100	-0.042	38.958	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.934	-0.985	43.046	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.048	-0.009	45.644	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.062	-0.030	46.974	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.003	-0.016	45.274	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.001	0.010	41.881	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.011	0.017	43.151	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.010	-0.019	37.975	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.000	-0.001	40.853	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.937	-0.972	37.261	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.004	-0.001	37.189	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.860	-0.900	34.932	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.009	0.000	32.951	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.063	-0.026	30.344	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.022	-0.009	28.063	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.016	-0.014	29.621	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.809	0.865	26.456	0.035	0.035	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.880	-0.925	31.002	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.747	-0.838	29.101	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.026	0.009	29.049	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.065	-0.031	25.663	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.981	0.968	19.109	0.012	0.012	0.000	0.000	0.000	0.000
80	A	79	LYN	0	-0.049	-0.012	18.211	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.000	0.009	21.386	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.000	0.011	22.295	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	82	ASN	0	0.022	-0.008	24.300	0.013	0.013	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.843	-0.905	27.351	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.828	-0.888	30.326	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.060	-0.021	33.365	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	LEU	0	0.012	0.003	34.592	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.023	-0.004	36.094	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.856	0.930	33.701	0.062	0.062	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.050	0.031	39.075	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.010	-0.007	39.892	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.876	-0.901	41.564	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.014	0.001	42.483	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	PRO	0	0.026	0.025	44.097	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.009	0.006	47.167	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.772	-0.865	48.856	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.025	0.014	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.013	-0.011	49.411	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.942	-0.976	52.418	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.002	0.023	49.164	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.737	0.870	46.030	0.042	0.042	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.070	0.033	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.012	-0.013	37.888	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.017	0.010	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.005	-0.001	32.396	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	ASH	0	-0.014	-0.050	29.701	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.702	-0.832	25.310	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.060	-0.046	22.724	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.004	0.015	26.008	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	TYR	0	0.014	-0.002	23.612	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.073	0.042	27.194	0.007	0.007	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.010	-0.015	29.896	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.855	0.914	31.953	0.045	0.045	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.029	-0.001	30.664	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.004	-0.006	33.020	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.882	0.944	35.399	0.042	0.042	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.030	0.020	36.619	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.025	0.011	37.252	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.043	-0.041	38.646	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.793	-0.879	41.311	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.012	0.010	41.301	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.067	-0.046	41.461	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	VAL	0	-0.041	-0.019	44.554	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.942	-0.953	46.157	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.034	-0.011	46.433	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	GLY	0	-0.004	-0.003	49.053	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	ARG	1	0.876	0.915	49.911	0.027	0.027	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.068	0.063	46.536	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.011	0.008	49.354	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.056	-0.049	46.296	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.034	0.016	41.024	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.056	-0.013	40.237	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.003	0.005	33.681	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.014	0.007	34.326	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.011	-0.012	29.290	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.028	0.021	24.781	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	VAL	0	-0.026	-0.022	22.409	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.749	-0.857	25.716	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.816	0.905	20.533	0.116	0.116	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.010	0.009	24.343	0.003	0.003	0.000	0.000	0.000	0.000
141	A	140	HIS	0	-0.074	-0.049	23.657	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.835	0.934	27.890	0.072	0.072	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.855	-0.921	29.575	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.009	0.000	33.119	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	PRO	0	-0.020	-0.008	35.608	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.006	0.012	34.886	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.883	0.919	34.707	0.047	0.047	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.016	0.009	32.926	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.869	-0.925	34.957	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.030	-0.025	35.081	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.010	0.009	29.189	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.035	0.033	28.295	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.863	0.918	20.774	0.188	0.188	0.000	0.000	0.000	0.000
154	A	153	ASN	0	0.091	0.067	25.973	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.045	-0.021	19.836	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	155	PRO	0	0.023	0.023	21.027	0.008	0.008	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.010	-0.020	19.736	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	157	SER	0	0.031	0.058	18.661	0.025	0.025	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.970	0.959	20.308	0.031	0.031	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.075	-0.030	16.318	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.752	-0.848	15.028	-0.160	-0.160	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.942	0.970	14.172	0.290	0.290	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.007	0.000	16.424	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	163	MET	0	-0.059	0.016	15.962	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.003	-0.006	18.382	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	165	GLN	0	-0.059	-0.017	17.437	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	166	LEU	0	0.045	0.020	20.970	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.775	-0.868	24.268	-0.163	-0.163	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.830	-0.894	25.610	-0.120	-0.120	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.016	0.000	24.806	0.010	0.010	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.794	-0.867	20.665	-0.180	-0.180	0.000	0.000	0.000	0.000
172	A	171	GLN	0	0.005	0.047	21.224	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.003	-0.009	17.338	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.682	-0.788	21.546	-0.159	-0.159	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.046	-0.038	14.695	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.018	0.024	18.937	0.014	0.014	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.015	-0.015	13.630	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.007	0.010	14.079	0.038	0.038	0.000	0.000	0.000	0.000
179	A	178	TYR	0	-0.042	-0.091	10.920	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.824	-0.907	10.576	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.092	-0.039	11.777	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	181	NME	0	0.017	0.010	13.891	0.025	0.025	0.000	0.000	0.000	0.000
183	A	201	SO4	-2	-1.599	-1.727	29.553	-0.156	-0.156	0.000	0.000	0.000	0.000
184	A	303	HOH	0	0.013	0.003	5.295	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	304	HOH	0	-0.082	-0.077	26.619	0.004	0.004	0.000	0.000	0.000	0.000
186	A	305	HOH	0	-0.057	-0.065	27.320	0.000	0.000	0.000	0.000	0.000	0.000
187	A	306	HOH	0	-0.094	-0.087	47.288	0.001	0.001	0.000	0.000	0.000	0.000
188	A	307	HOH	0	0.050	0.042	57.854	0.000	0.000	0.000	0.000	0.000	0.000
189	A	308	HOH	0	-0.074	-0.053	16.584	0.004	0.004	0.000	0.000	0.000	0.000
190	A	309	HOH	0	-0.047	-0.036	45.059	0.001	0.001	0.000	0.000	0.000	0.000
191	A	310	HOH	0	0.019	0.019	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	311	HOH	0	-0.059	-0.045	18.960	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	312	HOH	0	-0.051	-0.038	41.387	0.000	0.000	0.000	0.000	0.000	0.000
194	A	313	HOH	0	-0.056	-0.042	55.428	0.000	0.000	0.000	0.000	0.000	0.000
195	A	314	HOH	0	-0.010	-0.013	41.610	0.000	0.000	0.000	0.000	0.000	0.000
196	A	315	HOH	0	0.015	0.008	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	316	HOH	0	-0.030	-0.004	47.159	0.001	0.001	0.000	0.000	0.000	0.000
198	A	317	HOH	0	-0.032	-0.027	19.668	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	318	HOH	0	-0.037	-0.025	37.538	0.001	0.001	0.000	0.000	0.000	0.000
200	A	319	HOH	0	-0.052	-0.039	31.979	0.003	0.003	0.000	0.000	0.000	0.000
201	A	320	HOH	0	-0.060	-0.047	25.980	0.002	0.002	0.000	0.000	0.000	0.000
202	A	321	HOH	0	-0.039	-0.032	30.091	0.001	0.001	0.000	0.000	0.000	0.000
203	A	322	HOH	0	-0.052	-0.036	55.788	0.000	0.000	0.000	0.000	0.000	0.000
204	A	323	HOH	0	-0.072	-0.046	34.991	0.000	0.000	0.000	0.000	0.000	0.000
205	A	324	HOH	0	0.041	0.021	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	325	HOH	0	-0.006	-0.001	30.516	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	326	HOH	0	-0.031	-0.022	21.345	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	327	HOH	0	-0.034	-0.028	28.031	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	328	HOH	0	-0.039	-0.029	20.555	0.004	0.004	0.000	0.000	0.000	0.000
210	A	329	HOH	0	0.042	0.026	33.477	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	330	HOH	0	-0.034	-0.024	19.427	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	331	HOH	0	-0.013	-0.011	50.712	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	332	HOH	0	-0.031	-0.018	49.765	0.001	0.001	0.000	0.000	0.000	0.000
214	A	333	HOH	0	-0.075	-0.040	40.138	0.000	0.000	0.000	0.000	0.000	0.000
215	A	334	HOH	0	-0.053	-0.034	38.435	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	335	HOH	0	-0.034	-0.021	32.470	0.000	0.000	0.000	0.000	0.000	0.000
217	A	336	HOH	0	-0.042	-0.031	42.253	0.000	0.000	0.000	0.000	0.000	0.000
218	A	337	HOH	0	-0.037	-0.030	48.529	0.000	0.000	0.000	0.000	0.000	0.000
219	A	338	HOH	0	-0.009	0.000	27.136	0.000	0.000	0.000	0.000	0.000	0.000
220	A	339	HOH	0	0.026	0.021	38.563	0.000	0.000	0.000	0.000	0.000	0.000
221	A	340	HOH	0	-0.038	-0.026	36.600	0.000	0.000	0.000	0.000	0.000	0.000
222	A	341	HOH	0	-0.034	-0.016	46.411	0.000	0.000	0.000	0.000	0.000	0.000
223	A	342	HOH	0	0.022	0.010	45.437	0.000	0.000	0.000	0.000	0.000	0.000
224	A	343	HOH	0	-0.052	-0.028	52.975	0.000	0.000	0.000	0.000	0.000	0.000
225	A	344	HOH	0	0.019	0.016	33.731	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	345	HOH	0	0.022	0.014	33.325	0.000	0.000	0.000	0.000	0.000	0.000
227	A	346	HOH	0	0.007	0.002	30.226	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	347	HOH	0	-0.029	-0.014	51.871	0.000	0.000	0.000	0.000	0.000	0.000
229	A	386	HOH	0	0.037	0.013	27.332	0.003	0.003	0.000	0.000	0.000	0.000
230	A	387	HOH	0	0.010	0.003	31.932	0.002	0.002	0.000	0.000	0.000	0.000
231	A	390	HOH	0	0.012	0.002	34.440	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	391	HOH	0	-0.020	-0.014	44.018	0.000	0.000	0.000	0.000	0.000	0.000
233	A	394	HOH	0	-0.004	-0.003	45.932	0.000	0.000	0.000	0.000	0.000	0.000
234	A	396	HOH	0	0.038	0.023	21.923	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	397	HOH	0	-0.036	-0.025	51.438	0.000	0.000	0.000	0.000	0.000	0.000
236	A	398	HOH	0	-0.048	-0.034	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	400	HOH	0	-0.027	-0.042	33.459	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	402	HOH	0	-0.008	-0.012	51.170	0.000	0.000	0.000	0.000	0.000	0.000
239	A	403	HOH	0	-0.031	-0.017	31.309	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	404	HOH	0	-0.025	-0.012	25.622	0.000	0.000	0.000	0.000	0.000	0.000
241	A	405	HOH	0	-0.062	-0.047	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	406	HOH	0	-0.033	-0.012	21.710	0.008	0.008	0.000	0.000	0.000	0.000
243	A	407	HOH	0	0.006	-0.011	24.349	0.004	0.004	0.000	0.000	0.000	0.000
244	A	408	HOH	0	-0.061	-0.030	35.936	0.001	0.001	0.000	0.000	0.000	0.000
245	A	409	HOH	0	-0.046	-0.057	27.466	0.002	0.002	0.000	0.000	0.000	0.000
246	A	410	HOH	0	0.001	-0.007	22.577	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	411	HOH	0	-0.034	-0.024	39.667	0.001	0.001	0.000	0.000	0.000	0.000
248	A	412	HOH	0	-0.025	-0.019	25.330	0.004	0.004	0.000	0.000	0.000	0.000
249	A	413	HOH	0	-0.010	-0.006	32.266	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	414	HOH	0	-0.007	-0.009	22.764	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	415	HOH	0	-0.072	-0.067	42.664	0.001	0.001	0.000	0.000	0.000	0.000
252	A	417	HOH	0	-0.054	-0.041	30.446	0.002	0.002	0.000	0.000	0.000	0.000
253	A	418	HOH	0	0.020	0.022	48.427	0.000	0.000	0.000	0.000	0.000	0.000
254	A	423	HOH	0	-0.027	-0.035	24.944	0.001	0.001	0.000	0.000	0.000	0.000
255	A	426	HOH	0	0.030	0.009	19.503	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	430	HOH	0	-0.082	-0.074	24.799	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	431	HOH	0	-0.004	-0.007	45.932	0.000	0.000	0.000	0.000	0.000	0.000
258	A	432	HOH	0	0.025	0.017	46.594	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	435	HOH	0	0.000	-0.002	47.108	0.000	0.000	0.000	0.000	0.000	0.000
260	A	441	HOH	0	-0.015	-0.016	46.513	0.000	0.000	0.000	0.000	0.000	0.000
261	A	442	HOH	0	0.033	0.018	49.638	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	445	HOH	0	-0.020	-0.016	29.306	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	446	HOH	0	-0.066	-0.059	21.587	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	452	HOH	0	-0.022	-0.021	20.318	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	453	HOH	0	0.022	0.018	4.638	0.074	0.093	-0.001	-0.004	-0.014	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)