FMO DATABASE

FMODB ID: PJ269

Calculation Name: 4KEE-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KEE

Chain ID: A

ChEMBL ID:

UniProt ID: Q03048

Base Structure: X-ray

Registration Date: 2018-07-26

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	266
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1533622.277505
FMO2-HF: Nuclear repulsion	1472107.490232
FMO2-HF: Total energy	-61514.787273
FMO2-MP2: Total energy	-61692.420614

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:GLY)

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

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.
0.135	2.873	0.165	-1.659	-1.243	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.040

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	ARG	1	0.986	0.984	3.792	-0.281	1.501	-0.003	-1.094	-0.685	0.006
4	A	4	SER	0	-0.017	-0.013	6.604	0.229	0.229	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.044	0.049	4.140	0.314	0.385	-0.001	-0.014	-0.056	0.000
6	A	6	VAL	0	-0.064	-0.015	5.140	-0.001	0.007	-0.001	-0.004	-0.003	0.000
7	A	7	ALA	0	0.024	0.049	7.570	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.028	-0.029	11.118	0.120	0.120	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.025	0.029	14.367	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.802	-0.905	16.805	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.858	-0.932	19.817	0.093	0.093	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.007	-0.017	17.381	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.004	0.004	19.950	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.041	-0.019	21.489	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.039	0.027	23.643	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.004	-0.005	22.721	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.033	0.029	24.754	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.818	-0.902	27.159	0.033	0.033	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.079	-0.022	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.828	0.913	26.244	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.029	-0.020	29.792	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.023	0.024	32.237	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.843	0.937	33.036	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.843	0.928	30.711	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.027	-0.016	28.031	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.818	0.904	31.425	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.019	26.721	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.024	-0.005	22.577	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.012	0.013	22.196	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.015	-0.005	17.453	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.028	-0.001	15.742	0.038	0.038	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.040	-0.004	9.088	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.067	0.035	11.307	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.785	-0.853	11.956	0.361	0.361	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.039	-0.003	10.597	0.073	0.073	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.803	0.896	7.133	-0.736	-0.736	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.020	-0.030	6.546	0.226	0.226	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.857	-0.903	8.429	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.039	-0.014	11.326	0.100	0.100	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.007	0.001	13.577	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.008	0.000	16.939	0.042	0.042	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.853	0.949	18.380	-0.306	-0.306	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.790	-0.857	21.315	0.130	0.130	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.020	0.004	24.803	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.072	0.057	27.383	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.020	-0.001	30.672	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.793	-0.882	33.618	0.091	0.091	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.035	0.024	34.505	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.030	0.002	36.866	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.002	-0.015	30.400	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.707	-0.827	33.128	0.130	0.130	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.008	0.021	33.633	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.029	-0.012	26.088	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.013	0.004	28.981	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.789	-0.844	29.444	0.139	0.139	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.840	0.926	27.174	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	0.005	24.118	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.001	0.023	21.429	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.739	-0.849	23.712	0.228	0.228	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.007	0.027	22.963	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.877	-0.955	17.422	0.539	0.539	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.067	-0.018	15.749	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.015	0.008	17.162	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.024	-0.046	12.354	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.018	0.016	18.784	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.024	0.004	22.064	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.003	-0.011	24.392	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.747	-0.810	28.063	0.084	0.084	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.000	0.000	31.055	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.804	-0.868	32.820	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.002	-0.006	35.519	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.916	-0.965	39.410	0.057	0.057	0.000	0.000	0.000	0.000
73	A	73	NME	0	-0.018	-0.001	42.761	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	ACE	0	-0.011	-0.016	42.124	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.927	-0.947	37.602	0.066	0.066	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.065	-0.062	34.240	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.913	0.968	31.662	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.011	0.004	25.990	0.008	0.008	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.018	0.009	26.199	0.003	0.003	0.000	0.000	0.000	0.000
80	A	85	PHE	0	-0.009	-0.005	17.040	0.006	0.006	0.000	0.000	0.000	0.000
81	A	86	PHE	0	0.038	0.009	22.435	0.006	0.006	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.052	-0.043	17.373	0.012	0.012	0.000	0.000	0.000	0.000
83	A	88	TRP	0	-0.027	-0.004	19.378	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.002	-0.035	17.766	0.081	0.081	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.070	0.058	19.411	0.005	0.005	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.797	-0.891	21.154	0.399	0.399	0.000	0.000	0.000	0.000
87	A	92	THR	0	-0.079	-0.070	22.321	0.034	0.034	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.011	0.030	18.358	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	94	PRO	0	-0.029	-0.008	16.403	0.031	0.031	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.040	0.010	14.483	0.067	0.067	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.948	0.961	11.658	-0.608	-0.608	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.020	0.001	11.344	0.267	0.267	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.962	0.996	12.809	-0.444	-0.444	0.000	0.000	0.000	0.000
94	A	99	MET	0	0.000	0.015	9.729	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	100	VAL	0	0.023	0.018	6.629	0.264	0.264	0.000	0.000	0.000	0.000
96	A	101	TYR	0	0.034	0.028	8.916	0.006	0.006	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.052	0.056	11.740	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.051	-0.032	6.415	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	104	SER	0	0.009	0.001	7.828	0.013	0.013	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.898	0.971	8.948	-0.722	-0.722	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.830	-0.927	10.874	0.155	0.155	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.037	0.026	9.605	-0.129	-0.129	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.040	0.021	11.675	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.758	0.830	14.764	-0.263	-0.263	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.878	0.940	13.707	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.014	0.029	16.078	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.011	0.020	17.846	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	113	ASN	0	0.008	0.018	20.857	0.013	0.013	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.031	0.000	23.907	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.010	0.026	22.421	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.049	-0.028	25.611	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	117	THR	0	0.018	0.028	27.099	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.808	-0.839	21.253	0.241	0.241	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.024	0.007	23.636	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.065	-0.028	20.327	0.024	0.024	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.040	0.016	22.314	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.068	-0.058	21.717	0.039	0.039	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.707	-0.782	23.860	0.240	0.240	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.056	0.003	27.221	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.118	-0.060	29.792	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.772	-0.874	26.092	0.275	0.275	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.018	-0.001	25.938	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	SER	0	0.034	0.026	29.135	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	129	TYR	0	0.022	0.000	32.735	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.869	-0.947	34.631	0.110	0.110	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.016	0.002	31.833	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.001	0.001	29.370	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.029	0.021	31.813	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.796	-0.830	34.635	0.128	0.128	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.875	0.923	28.074	-0.208	-0.208	0.000	0.000	0.000	0.000
131	A	136	VAL	0	-0.046	-0.017	30.847	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.023	-0.034	32.740	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.913	0.964	34.289	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	139	GLY	0	-0.034	-0.013	32.304	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	0	NME	0	-0.028	0.009	31.425	0.004	0.004	0.000	0.000	0.000	0.000
136	A	201	HOH	0	-0.012	-0.015	33.170	0.003	0.003	0.000	0.000	0.000	0.000
137	A	202	HOH	0	0.001	-0.003	35.958	0.001	0.001	0.000	0.000	0.000	0.000
138	A	203	HOH	0	0.013	-0.001	35.557	0.002	0.002	0.000	0.000	0.000	0.000
139	A	204	HOH	0	-0.034	-0.026	37.255	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	205	HOH	0	0.019	0.013	36.344	0.002	0.002	0.000	0.000	0.000	0.000
141	A	206	HOH	0	-0.014	-0.005	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	207	HOH	0	0.003	-0.001	34.944	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	208	HOH	0	-0.052	-0.048	32.649	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	209	HOH	0	0.009	-0.016	22.585	0.003	0.003	0.000	0.000	0.000	0.000
145	A	210	HOH	0	-0.005	0.012	39.971	0.001	0.001	0.000	0.000	0.000	0.000
146	A	211	HOH	0	-0.019	-0.018	28.195	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	212	HOH	0	-0.040	-0.025	36.550	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	213	HOH	0	0.028	0.016	40.815	0.001	0.001	0.000	0.000	0.000	0.000
149	A	214	HOH	0	0.029	0.013	14.222	0.006	0.006	0.000	0.000	0.000	0.000
150	A	215	HOH	0	-0.021	-0.012	9.905	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	216	HOH	0	-0.019	-0.014	37.725	0.001	0.001	0.000	0.000	0.000	0.000
152	A	217	HOH	0	-0.032	-0.038	32.125	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	218	HOH	0	-0.063	-0.044	32.730	0.005	0.005	0.000	0.000	0.000	0.000
154	A	219	HOH	0	-0.080	-0.054	37.812	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	220	HOH	0	-0.016	-0.017	5.043	0.312	0.312	0.000	0.000	0.000	0.000
156	A	221	HOH	0	0.028	0.014	28.673	0.004	0.004	0.000	0.000	0.000	0.000
157	A	222	HOH	0	0.022	0.012	23.030	0.000	0.000	0.000	0.000	0.000	0.000
158	A	223	HOH	0	-0.041	-0.032	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	225	HOH	0	0.018	0.010	27.806	0.003	0.003	0.000	0.000	0.000	0.000
160	A	226	HOH	0	0.012	0.013	33.448	0.001	0.001	0.000	0.000	0.000	0.000
161	A	227	HOH	0	0.032	0.030	11.988	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	228	HOH	0	-0.024	-0.007	34.591	0.004	0.004	0.000	0.000	0.000	0.000
163	A	229	HOH	0	0.012	0.011	37.224	0.003	0.003	0.000	0.000	0.000	0.000
164	A	231	HOH	0	0.021	0.011	30.099	0.003	0.003	0.000	0.000	0.000	0.000
165	A	232	HOH	0	-0.028	-0.032	34.493	0.000	0.000	0.000	0.000	0.000	0.000
166	A	233	HOH	0	-0.047	-0.048	24.501	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	234	HOH	0	-0.050	-0.037	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	235	HOH	0	-0.030	-0.021	14.546	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	236	HOH	0	-0.011	-0.006	34.031	0.003	0.003	0.000	0.000	0.000	0.000
170	A	237	HOH	0	-0.018	-0.017	24.264	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	239	HOH	0	-0.016	-0.015	37.132	0.002	0.002	0.000	0.000	0.000	0.000
172	A	240	HOH	0	-0.044	-0.030	14.831	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	241	HOH	0	-0.015	-0.002	26.939	0.004	0.004	0.000	0.000	0.000	0.000
174	A	242	HOH	0	0.043	0.025	25.694	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	243	HOH	0	-0.062	-0.057	30.001	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	244	HOH	0	-0.013	-0.019	39.379	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	245	HOH	0	-0.018	-0.027	29.120	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	246	HOH	0	0.015	0.042	30.480	0.005	0.005	0.000	0.000	0.000	0.000
179	A	247	HOH	0	-0.004	-0.015	15.025	0.011	0.011	0.000	0.000	0.000	0.000
180	A	249	HOH	0	0.000	-0.007	12.737	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	250	HOH	0	0.029	0.019	16.287	0.004	0.004	0.000	0.000	0.000	0.000
182	A	251	HOH	0	-0.035	-0.024	13.050	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	252	HOH	0	-0.013	-0.016	21.242	0.023	0.023	0.000	0.000	0.000	0.000
184	A	253	HOH	0	-0.030	-0.023	25.889	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	254	HOH	0	0.021	0.017	13.664	0.044	0.044	0.000	0.000	0.000	0.000
186	A	255	HOH	0	0.032	0.021	19.971	0.005	0.005	0.000	0.000	0.000	0.000
187	A	256	HOH	0	0.007	-0.009	24.927	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	257	HOH	0	-0.032	-0.021	11.902	0.059	0.059	0.000	0.000	0.000	0.000
189	A	258	HOH	0	-0.038	-0.023	36.207	0.001	0.001	0.000	0.000	0.000	0.000
190	A	259	HOH	0	0.011	0.017	25.940	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	260	HOH	0	-0.036	-0.041	32.383	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	261	HOH	0	0.031	0.020	15.394	0.007	0.007	0.000	0.000	0.000	0.000
193	A	262	HOH	0	-0.035	-0.018	9.777	-0.121	-0.121	0.000	0.000	0.000	0.000
194	A	263	HOH	0	0.016	0.008	33.505	0.002	0.002	0.000	0.000	0.000	0.000
195	A	264	HOH	0	0.006	0.016	34.044	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	265	HOH	0	0.052	0.031	22.525	0.000	0.000	0.000	0.000	0.000	0.000
197	A	266	HOH	0	0.019	0.010	13.545	0.041	0.041	0.000	0.000	0.000	0.000
198	A	267	HOH	0	-0.033	-0.037	29.045	0.000	0.000	0.000	0.000	0.000	0.000
199	A	268	HOH	0	-0.038	-0.028	38.815	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	269	HOH	0	-0.026	-0.022	37.492	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	270	HOH	0	-0.017	-0.007	28.759	0.006	0.006	0.000	0.000	0.000	0.000
202	A	271	HOH	0	0.009	0.005	25.675	0.006	0.006	0.000	0.000	0.000	0.000
203	A	272	HOH	0	-0.071	-0.095	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	273	HOH	0	0.001	0.001	16.483	0.032	0.032	0.000	0.000	0.000	0.000
205	A	274	HOH	0	0.005	0.006	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	278	HOH	0	0.023	0.038	14.544	0.026	0.026	0.000	0.000	0.000	0.000
207	A	279	HOH	0	0.004	0.020	9.245	0.092	0.092	0.000	0.000	0.000	0.000
208	A	280	HOH	0	0.017	0.040	35.618	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	281	HOH	0	0.030	0.030	20.607	0.006	0.006	0.000	0.000	0.000	0.000
210	A	282	HOH	0	-0.005	0.006	23.501	0.003	0.003	0.000	0.000	0.000	0.000
211	A	283	HOH	0	-0.057	-0.032	36.985	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	286	HOH	0	-0.022	-0.021	3.824	-0.452	-0.321	0.003	-0.072	-0.061	0.000
213	A	287	HOH	0	-0.036	-0.030	28.166	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	291	HOH	0	-0.049	-0.039	23.887	0.005	0.005	0.000	0.000	0.000	0.000
215	A	293	HOH	0	-0.093	-0.108	17.352	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	294	HOH	0	-0.041	-0.068	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	296	HOH	0	-0.048	-0.041	35.891	0.001	0.001	0.000	0.000	0.000	0.000
218	A	297	HOH	0	0.021	0.009	31.301	0.001	0.001	0.000	0.000	0.000	0.000
219	A	299	HOH	0	-0.042	-0.037	19.356	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	301	HOH	0	-0.023	-0.036	8.181	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	302	HOH	0	-0.040	-0.029	19.981	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	303	HOH	0	-0.043	-0.022	28.280	0.003	0.003	0.000	0.000	0.000	0.000
223	A	308	HOH	0	-0.030	-0.013	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	310	HOH	0	0.012	0.006	16.624	0.026	0.026	0.000	0.000	0.000	0.000
225	A	311	HOH	0	0.013	0.006	31.006	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	312	HOH	0	-0.016	-0.022	31.774	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	313	HOH	0	-0.007	-0.009	19.817	0.006	0.006	0.000	0.000	0.000	0.000
228	A	314	HOH	0	-0.026	-0.021	3.023	-0.382	0.332	0.167	-0.469	-0.412	-0.004
229	A	316	HOH	0	-0.053	-0.050	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	317	HOH	0	0.030	0.024	13.557	0.000	0.000	0.000	0.000	0.000	0.000
231	A	318	HOH	0	-0.037	-0.024	32.162	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	319	HOH	0	-0.003	-0.006	16.012	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	320	HOH	0	-0.003	-0.005	18.944	0.022	0.022	0.000	0.000	0.000	0.000
234	A	322	HOH	0	-0.023	-0.018	23.889	0.002	0.002	0.000	0.000	0.000	0.000
235	A	324	HOH	0	-0.046	-0.027	24.564	0.004	0.004	0.000	0.000	0.000	0.000
236	A	326	HOH	0	-0.053	-0.053	18.966	0.003	0.003	0.000	0.000	0.000	0.000
237	A	327	HOH	0	-0.015	-0.010	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	328	HOH	0	-0.069	-0.066	13.579	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	329	HOH	0	-0.059	-0.058	7.853	0.073	0.073	0.000	0.000	0.000	0.000
240	A	331	HOH	0	0.027	0.011	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	334	HOH	0	-0.006	0.003	38.811	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	336	HOH	0	-0.052	-0.049	34.306	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	337	HOH	0	-0.016	-0.018	25.590	0.001	0.001	0.000	0.000	0.000	0.000
244	A	339	HOH	0	0.011	0.013	17.117	0.017	0.017	0.000	0.000	0.000	0.000
245	A	340	HOH	0	0.008	-0.017	25.951	0.004	0.004	0.000	0.000	0.000	0.000
246	A	341	HOH	0	-0.028	-0.030	25.201	0.000	0.000	0.000	0.000	0.000	0.000
247	A	342	HOH	0	-0.035	-0.025	20.090	0.007	0.007	0.000	0.000	0.000	0.000
248	A	344	HOH	0	-0.011	0.003	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	347	HOH	0	-0.045	-0.045	29.072	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	348	HOH	0	-0.015	-0.022	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	350	HOH	0	0.030	0.026	18.605	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	353	HOH	0	-0.054	-0.044	26.404	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	354	HOH	0	-0.025	-0.015	18.861	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	355	HOH	0	0.037	0.026	32.969	0.002	0.002	0.000	0.000	0.000	0.000
255	A	356	HOH	0	-0.040	-0.036	8.708	0.006	0.006	0.000	0.000	0.000	0.000
256	A	358	HOH	0	-0.034	-0.019	19.582	0.000	0.000	0.000	0.000	0.000	0.000
257	A	359	HOH	0	-0.034	-0.017	15.464	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	360	HOH	0	-0.040	-0.034	20.507	0.003	0.003	0.000	0.000	0.000	0.000
259	A	361	HOH	0	-0.036	-0.050	16.301	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	363	HOH	0	0.047	0.023	19.286	0.026	0.026	0.000	0.000	0.000	0.000
261	A	364	HOH	0	-0.005	0.000	4.116	0.288	0.320	0.000	-0.006	-0.026	0.000
262	A	368	HOH	0	-0.011	-0.018	19.145	0.017	0.017	0.000	0.000	0.000	0.000
263	A	369	HOH	0	0.003	0.009	24.188	0.005	0.005	0.000	0.000	0.000	0.000
264	A	370	HOH	0	0.022	0.006	28.281	0.002	0.002	0.000	0.000	0.000	0.000
265	A	371	HOH	0	-0.030	-0.021	32.182	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	372	HOH	0	-0.037	-0.031	36.325	-0.001	-0.001	0.000	0.000	0.000	0.000

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