FMO DATABASE

FMODB ID: P4JYN

Calculation Name: 2IWN-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IWN

Chain ID: A

ChEMBL ID:

UniProt ID: O75970

Base Structure: X-ray

Registration Date: 2018-06-01

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	192
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-845812.888242
FMO2-HF: Nuclear repulsion	802039.498489
FMO2-HF: Total energy	-43773.389753
FMO2-MP2: Total energy	-43898.904469

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:371:SER)

Summations of interaction energy for fragment #1(A:371:SER)

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.
-41.926	-63.346	58.451	-24.103	-12.926	-0.051

Interaction energy analysis for fragmet #1(A:371:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : 0.022

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	373	SER	0	-0.028	-0.024	3.785	1.421	3.479	-0.025	-1.062	-0.970	0.005
4	A	374	GLU	-1	-0.842	-0.873	6.321	-1.630	-1.630	0.000	0.000	0.000	0.000
5	A	375	THR	0	0.004	-0.017	9.803	0.387	0.387	0.000	0.000	0.000	0.000
6	A	376	PHE	0	-0.036	-0.005	12.034	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	377	ASP	-1	-0.801	-0.888	15.773	-0.205	-0.205	0.000	0.000	0.000	0.000
8	A	378	VAL	0	-0.006	0.000	19.046	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	379	GLU	-1	-0.826	-0.908	22.151	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	380	LEU	0	-0.019	-0.008	23.827	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	381	THR	0	0.021	0.012	27.636	0.012	0.012	0.000	0.000	0.000	0.000
12	A	382	LYS	1	0.791	0.910	29.782	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	383	ASN	0	0.075	0.037	32.292	0.004	0.004	0.000	0.000	0.000	0.000
14	A	384	VAL	0	0.004	-0.016	35.206	0.007	0.007	0.000	0.000	0.000	0.000
15	A	385	GLN	0	-0.058	0.007	33.317	0.011	0.011	0.000	0.000	0.000	0.000
16	A	386	GLY	0	0.022	0.016	31.806	0.007	0.007	0.000	0.000	0.000	0.000
17	A	387	LEU	0	0.044	0.009	25.426	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	388	GLY	0	0.031	0.015	28.342	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	389	ILE	0	0.000	0.014	22.329	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	390	THR	0	-0.024	-0.003	24.917	0.019	0.019	0.000	0.000	0.000	0.000
21	A	391	ILE	0	0.004	0.001	21.255	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	392	ALA	0	-0.022	-0.021	20.665	0.002	0.002	0.000	0.000	0.000	0.000
23	A	393	GLY	0	0.064	0.035	19.151	0.023	0.023	0.000	0.000	0.000	0.000
24	A	394	TYR	0	-0.008	0.014	19.225	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	395	ILE	0	-0.004	0.020	21.073	0.016	0.016	0.000	0.000	0.000	0.000
26	A	396	GLY	0	0.016	0.000	24.128	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	397	ASP	-1	-0.838	-0.901	25.560	0.390	0.390	0.000	0.000	0.000	0.000
28	A	398	LYS	1	0.808	0.883	24.582	-0.363	-0.363	0.000	0.000	0.000	0.000
29	A	399	LYS	1	0.831	0.929	16.402	-0.874	-0.874	0.000	0.000	0.000	0.000
30	A	400	LEU	0	-0.042	-0.042	16.463	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	401	GLU	-1	-0.772	-0.866	13.746	0.988	0.988	0.000	0.000	0.000	0.000
32	A	402	PRO	0	0.003	0.045	10.336	0.082	0.082	0.000	0.000	0.000	0.000
33	A	403	SER	0	0.030	-0.017	12.518	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	404	GLY	0	0.015	0.021	13.697	0.069	0.069	0.000	0.000	0.000	0.000
35	A	405	ILE	0	-0.066	-0.033	15.462	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	406	PHE	0	0.001	-0.005	11.831	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	407	VAL	0	0.023	0.019	17.138	0.002	0.002	0.000	0.000	0.000	0.000
38	A	408	LYS	1	0.850	0.926	18.958	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	409	SER	0	0.021	0.004	21.588	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	410	ILE	0	0.056	0.038	21.574	0.009	0.009	0.000	0.000	0.000	0.000
41	A	411	THR	0	-0.063	-0.027	25.681	0.001	0.001	0.000	0.000	0.000	0.000
42	A	412	LYS	1	0.986	0.996	29.465	0.062	0.062	0.000	0.000	0.000	0.000
43	A	413	SER	0	-0.014	-0.039	31.530	0.014	0.014	0.000	0.000	0.000	0.000
44	A	414	SER	0	-0.035	0.016	28.748	0.000	0.000	0.000	0.000	0.000	0.000
45	A	415	ALA	0	0.048	0.024	29.471	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	416	VAL	0	0.032	0.018	23.514	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	417	GLU	-1	-0.748	-0.829	25.449	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	418	HIS	0	0.026	0.052	27.207	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	419	ASP	-1	-0.743	-0.841	23.792	-0.257	-0.257	0.000	0.000	0.000	0.000
50	A	420	GLY	0	0.023	0.025	24.521	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	421	ARG	1	0.824	0.912	19.787	0.271	0.271	0.000	0.000	0.000	0.000
52	A	422	ILE	0	0.014	0.011	18.732	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	423	GLN	0	0.010	0.008	16.431	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	424	ILE	0	-0.028	-0.026	17.752	0.043	0.043	0.000	0.000	0.000	0.000
55	A	425	GLY	0	-0.043	-0.021	15.074	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	426	ASP	-1	-0.723	-0.823	13.486	-0.276	-0.276	0.000	0.000	0.000	0.000
57	A	427	GLN	0	-0.015	-0.016	11.179	0.186	0.186	0.000	0.000	0.000	0.000
58	A	428	ILE	0	0.025	0.012	13.984	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	429	ILE	0	-0.008	-0.011	12.054	0.091	0.091	0.000	0.000	0.000	0.000
60	A	430	ALA	0	-0.004	-0.001	15.532	0.037	0.037	0.000	0.000	0.000	0.000
61	A	431	VAL	0	0.019	0.013	18.784	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	432	ASP	-1	-0.750	-0.847	22.374	0.019	0.019	0.000	0.000	0.000	0.000
63	A	433	GLY	0	0.019	0.013	23.076	0.006	0.006	0.000	0.000	0.000	0.000
64	A	434	THR	0	-0.050	-0.003	22.474	0.020	0.020	0.000	0.000	0.000	0.000
65	A	435	ASN	0	0.031	0.006	15.272	0.062	0.062	0.000	0.000	0.000	0.000
66	A	436	LEU	0	0.022	0.011	17.734	0.025	0.025	0.000	0.000	0.000	0.000
67	A	437	GLN	0	0.018	0.008	10.834	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	438	GLY	0	0.036	0.041	15.693	0.114	0.114	0.000	0.000	0.000	0.000
69	A	439	PHE	0	-0.028	-0.010	18.138	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	440	THR	0	0.049	0.031	19.407	0.048	0.048	0.000	0.000	0.000	0.000
71	A	441	ASN	0	0.048	-0.006	18.360	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	442	GLN	0	0.058	0.026	21.108	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	443	GLN	0	0.017	0.017	23.553	0.001	0.001	0.000	0.000	0.000	0.000
74	A	444	ALA	0	0.043	0.021	20.405	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	445	VAL	0	0.014	0.003	22.366	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	446	GLU	-1	-0.790	-0.895	24.391	0.126	0.126	0.000	0.000	0.000	0.000
77	A	447	VAL	0	0.022	0.044	24.080	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	448	LEU	0	0.031	0.022	21.810	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	449	ARG	1	0.833	0.921	25.831	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	450	HIS	1	0.788	0.881	29.103	-0.126	-0.126	0.000	0.000	0.000	0.000
81	A	451	THR	0	0.054	0.057	26.734	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	452	GLY	0	0.023	0.020	30.009	0.001	0.001	0.000	0.000	0.000	0.000
83	A	453	GLN	0	-0.009	-0.011	31.460	0.002	0.002	0.000	0.000	0.000	0.000
84	A	454	THR	0	-0.012	0.001	29.947	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	455	VAL	0	-0.014	0.004	24.840	0.014	0.014	0.000	0.000	0.000	0.000
86	A	456	LEU	0	0.047	0.049	22.307	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	457	LEU	0	-0.039	-0.023	20.190	0.037	0.037	0.000	0.000	0.000	0.000
88	A	458	THR	0	0.039	0.020	15.201	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	459	LEU	0	-0.038	-0.022	15.023	0.097	0.097	0.000	0.000	0.000	0.000
90	A	460	MET	0	-0.023	-0.003	8.302	0.034	0.034	0.000	0.000	0.000	0.000
91	A	461	ARG	1	0.818	0.896	10.277	0.809	0.809	0.000	0.000	0.000	0.000
92	A	462	ARG	1	0.847	0.899	5.563	-1.909	-1.909	0.000	0.000	0.000	0.000
93	A	463	GLY	0	0.014	0.005	6.073	0.444	0.444	0.000	0.000	0.000	0.000
94	A	464	GLU	-1	-0.785	-0.872	1.840	-22.058	-23.603	11.076	-5.585	-3.947	-0.062
95	A	465	THR	0	-0.049	-0.036	2.427	-1.601	0.179	2.609	-2.387	-2.002	-0.021
96	A	466	SER	0	0.007	0.016	3.198	-3.626	-3.018	0.005	-0.251	-0.362	0.001
97	A	467	VAL	-1	-0.839	-0.900	5.340	2.687	2.690	-0.001	-0.001	-0.001	0.000
98	A	2007	HOH	0	0.017	0.001	31.711	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	2036	HOH	0	0.018	-0.001	1.593	-8.319	-22.224	22.692	-6.567	-2.219	0.040
100	A	2037	HOH	0	0.033	-0.023	1.784	-7.830	-19.998	21.891	-7.178	-2.544	-0.008
101	A	2039	HOH	0	-0.067	-0.063	13.196	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	2042	HOH	0	-0.022	-0.020	10.317	0.101	0.101	0.000	0.000	0.000	0.000
103	A	2044	HOH	0	0.004	0.008	7.588	0.210	0.210	0.000	0.000	0.000	0.000
104	A	2045	HOH	0	-0.001	0.008	21.861	0.005	0.005	0.000	0.000	0.000	0.000
105	A	2046	HOH	0	-0.017	-0.019	19.638	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	2047	HOH	0	-0.051	-0.036	21.360	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	2048	HOH	0	-0.031	-0.016	28.512	0.007	0.007	0.000	0.000	0.000	0.000
108	A	2049	HOH	0	-0.043	-0.030	26.949	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	2051	HOH	0	-0.045	-0.030	31.992	0.001	0.001	0.000	0.000	0.000	0.000
110	A	2052	HOH	0	0.016	0.004	29.568	0.007	0.007	0.000	0.000	0.000	0.000
111	A	2054	HOH	0	0.010	0.010	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	2055	HOH	0	0.015	-0.013	31.431	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	2057	HOH	0	0.026	0.017	38.729	0.000	0.000	0.000	0.000	0.000	0.000
114	A	2058	HOH	0	0.000	-0.015	31.633	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	2059	HOH	0	-0.005	0.004	28.352	0.005	0.005	0.000	0.000	0.000	0.000
116	A	2061	HOH	0	-0.024	-0.016	22.912	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	2062	HOH	0	0.001	-0.003	21.689	0.008	0.008	0.000	0.000	0.000	0.000
118	A	2065	HOH	0	-0.002	-0.016	14.610	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	2067	HOH	0	-0.025	-0.017	10.917	0.136	0.136	0.000	0.000	0.000	0.000
120	A	2068	HOH	0	-0.005	-0.014	18.250	0.011	0.011	0.000	0.000	0.000	0.000
121	A	2070	HOH	0	0.055	0.043	11.379	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	2071	HOH	0	-0.006	-0.006	16.545	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	2072	HOH	0	0.006	0.001	17.055	0.012	0.012	0.000	0.000	0.000	0.000
124	A	2073	HOH	0	0.034	0.020	23.556	0.007	0.007	0.000	0.000	0.000	0.000
125	A	2074	HOH	0	-0.018	-0.007	22.052	0.015	0.015	0.000	0.000	0.000	0.000
126	A	2075	HOH	0	-0.006	-0.015	19.228	0.020	0.020	0.000	0.000	0.000	0.000
127	A	2077	HOH	0	-0.022	-0.019	23.757	0.005	0.005	0.000	0.000	0.000	0.000
128	A	2078	HOH	0	-0.009	-0.020	27.355	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	2079	HOH	0	0.034	0.034	27.027	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	2080	HOH	0	0.029	0.016	24.951	0.010	0.010	0.000	0.000	0.000	0.000
131	A	2081	HOH	0	-0.005	-0.008	28.070	0.005	0.005	0.000	0.000	0.000	0.000
132	A	2082	HOH	0	-0.029	-0.016	33.991	0.004	0.004	0.000	0.000	0.000	0.000
133	A	2083	HOH	0	0.029	0.023	31.065	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	2084	HOH	0	-0.007	-0.012	34.280	0.002	0.002	0.000	0.000	0.000	0.000
135	A	2085	HOH	0	-0.024	-0.025	29.011	0.006	0.006	0.000	0.000	0.000	0.000
136	A	2086	HOH	0	-0.036	-0.042	30.087	0.002	0.002	0.000	0.000	0.000	0.000
137	A	2087	HOH	0	-0.046	-0.025	27.686	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	2088	HOH	0	-0.059	-0.047	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	2090	HOH	0	-0.048	-0.023	27.585	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	2091	HOH	0	0.002	-0.019	29.723	0.002	0.002	0.000	0.000	0.000	0.000
141	A	2092	HOH	0	-0.033	-0.026	23.111	0.000	0.000	0.000	0.000	0.000	0.000
142	A	2093	HOH	0	-0.048	-0.042	27.170	0.004	0.004	0.000	0.000	0.000	0.000
143	A	2094	HOH	0	-0.036	-0.023	24.349	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	2097	HOH	0	-0.002	-0.002	20.397	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	2098	HOH	0	0.020	0.012	23.976	0.000	0.000	0.000	0.000	0.000	0.000
146	A	2099	HOH	0	-0.018	-0.012	18.352	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	2100	HOH	0	0.006	-0.012	21.502	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	2101	HOH	0	-0.038	-0.025	22.586	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	2102	HOH	0	-0.028	-0.014	16.881	0.028	0.028	0.000	0.000	0.000	0.000
150	A	2103	HOH	0	-0.022	-0.020	13.747	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	2104	HOH	0	0.013	0.011	20.433	0.015	0.015	0.000	0.000	0.000	0.000
152	A	2105	HOH	0	-0.033	-0.031	12.605	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	2106	HOH	0	0.000	-0.001	15.859	0.036	0.036	0.000	0.000	0.000	0.000
154	A	2107	HOH	0	-0.033	-0.036	27.265	0.003	0.003	0.000	0.000	0.000	0.000
155	A	2108	HOH	0	-0.075	-0.046	27.835	0.004	0.004	0.000	0.000	0.000	0.000
156	A	2109	HOH	0	-0.027	-0.038	28.885	0.004	0.004	0.000	0.000	0.000	0.000
157	A	2110	HOH	0	-0.029	-0.029	25.725	0.006	0.006	0.000	0.000	0.000	0.000
158	A	2112	HOH	0	-0.004	-0.005	25.426	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	2113	HOH	0	0.038	0.035	22.062	0.010	0.010	0.000	0.000	0.000	0.000
160	A	2114	HOH	0	0.025	0.012	15.406	0.028	0.028	0.000	0.000	0.000	0.000
161	A	2115	HOH	0	-0.049	-0.034	21.448	0.006	0.006	0.000	0.000	0.000	0.000
162	A	2116	HOH	0	-0.021	-0.021	19.332	0.026	0.026	0.000	0.000	0.000	0.000
163	A	2117	HOH	0	-0.019	-0.024	17.615	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	2118	HOH	0	0.027	0.016	8.880	0.056	0.056	0.000	0.000	0.000	0.000
165	A	2119	HOH	0	-0.026	-0.015	15.418	0.039	0.039	0.000	0.000	0.000	0.000
166	A	2120	HOH	0	-0.045	-0.030	20.150	0.002	0.002	0.000	0.000	0.000	0.000
167	A	2121	HOH	0	-0.008	-0.004	17.924	0.007	0.007	0.000	0.000	0.000	0.000
168	A	2122	HOH	0	0.015	0.003	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	2123	HOH	0	0.051	0.032	26.340	0.009	0.009	0.000	0.000	0.000	0.000
170	A	2124	HOH	0	-0.036	-0.026	22.750	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2125	HOH	0	0.018	0.013	25.388	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	2126	HOH	0	-0.058	-0.037	26.417	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	2127	HOH	0	-0.038	-0.028	29.267	0.009	0.009	0.000	0.000	0.000	0.000
174	A	2128	HOH	0	-0.049	-0.035	27.943	0.003	0.003	0.000	0.000	0.000	0.000
175	A	2130	HOH	0	0.025	0.016	36.072	0.002	0.002	0.000	0.000	0.000	0.000
176	A	2131	HOH	0	-0.044	-0.023	31.357	0.002	0.002	0.000	0.000	0.000	0.000
177	A	2133	HOH	0	-0.054	-0.045	32.172	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	2134	HOH	0	-0.030	-0.023	37.711	0.000	0.000	0.000	0.000	0.000	0.000
179	A	2135	HOH	0	0.009	0.010	35.976	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2136	HOH	0	-0.010	-0.014	37.670	0.002	0.002	0.000	0.000	0.000	0.000
181	A	2137	HOH	0	0.017	0.011	32.499	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	2138	HOH	0	0.013	0.006	20.949	0.007	0.007	0.000	0.000	0.000	0.000
183	A	2139	HOH	0	-0.064	-0.050	18.726	0.006	0.006	0.000	0.000	0.000	0.000
184	A	2141	HOH	0	0.024	0.018	4.060	-0.709	-0.681	0.000	-0.004	-0.024	0.000
185	A	2142	HOH	0	-0.028	-0.020	2.919	-0.693	0.438	0.186	-0.719	-0.598	-0.006
186	A	2143	HOH	0	-0.094	-0.096	4.724	0.484	0.501	-0.001	-0.001	-0.016	0.000
187	A	2144	HOH	0	-0.037	-0.022	5.200	0.438	0.438	0.000	0.000	0.000	0.000
188	A	2145	HOH	0	0.009	0.048	2.844	1.285	1.687	0.019	-0.237	-0.184	0.000
189	A	2146	HOH	0	-0.021	-0.012	6.525	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	2148	HOH	0	-0.053	-0.040	3.946	-1.243	-1.072	0.000	-0.111	-0.059	0.000
191	A	2149	HOH	0	-0.037	-0.023	8.192	0.202	0.202	0.000	0.000	0.000	0.000
192	A	2150	HOH	0	-0.054	-0.036	11.035	0.070	0.070	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:371:SER)