FMO DATABASE

FMODB ID: PZNNN

Calculation Name: 4PQD-A-Xray29

Preferred Name: Beta amyloid A4 protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4PQD

Chain ID: A

ChEMBL ID: CHEMBL2487

UniProt ID: P05067

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	199
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1006449.128352
FMO2-HF: Nuclear repulsion	955900.628913
FMO2-HF: Total energy	-50548.499438
FMO2-MP2: Total energy	-50687.180663

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:22:THR)

Summations of interaction energy for fragment #1(A:22:THR)

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.
-10.912	-9.994	8.762	-4.571	-5.11	0.008

Interaction energy analysis for fragmet #1(A:22:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.034

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	24	GLY	0	0.010	0.008	3.624	-0.797	0.630	-0.008	-0.510	-0.909	0.001
4	A	25	ASN	0	-0.002	-0.024	6.342	0.133	0.133	0.000	0.000	0.000	0.000
5	A	26	ALA	0	0.042	0.018	9.551	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	27	GLY	0	0.039	0.031	11.820	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	28	LEU	0	-0.020	-0.004	9.640	0.002	0.002	0.000	0.000	0.000	0.000
8	A	29	LEU	0	-0.056	-0.006	12.791	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	30	ALA	0	-0.021	-0.005	15.619	0.008	0.008	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.804	-0.879	19.346	0.044	0.044	0.000	0.000	0.000	0.000
11	A	32	PRO	0	0.003	0.019	20.986	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	33	GLN	0	0.038	0.020	23.726	0.001	0.001	0.000	0.000	0.000	0.000
13	A	34	ILE	0	0.028	0.014	27.311	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	35	ALA	0	-0.001	-0.004	30.531	0.001	0.001	0.000	0.000	0.000	0.000
15	A	36	MET	0	-0.020	0.012	33.339	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	37	PHE	0	0.043	0.016	36.935	0.000	0.000	0.000	0.000	0.000	0.000
17	A	62	CYS	0	-0.006	-0.004	39.333	0.000	0.000	0.000	0.000	0.000	0.000
18	A	39	GLY	0	0.023	0.019	43.016	0.000	0.000	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.842	0.922	39.217	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	41	LEU	0	-0.057	-0.003	36.501	0.001	0.001	0.000	0.000	0.000	0.000
21	A	42	ASN	0	0.081	0.043	34.318	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	43	MET	0	-0.059	0.037	31.246	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	44	HIS	0	0.043	0.024	25.757	0.001	0.001	0.000	0.000	0.000	0.000
24	A	45	MET	0	-0.030	0.024	22.669	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	46	ASN	0	0.027	0.032	21.019	0.001	0.001	0.000	0.000	0.000	0.000
26	A	47	VAL	0	0.049	0.015	17.197	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	48	GLN	0	0.020	0.021	15.491	0.007	0.007	0.000	0.000	0.000	0.000
28	A	49	ASN	0	-0.035	-0.018	16.913	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.098	0.063	19.401	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.873	0.942	21.305	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	52	TRP	0	0.009	-0.001	24.686	0.000	0.000	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.722	-0.827	25.866	0.001	0.001	0.000	0.000	0.000	0.000
33	A	54	SER	0	0.032	-0.022	28.837	0.002	0.002	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.690	-0.812	30.970	0.012	0.012	0.000	0.000	0.000	0.000
35	A	56	PRO	0	0.060	0.039	29.080	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	57	SER	0	0.009	0.020	31.544	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	GLY	0	-0.012	-0.003	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	59	THR	0	-0.099	-0.075	36.771	0.000	0.000	0.000	0.000	0.000	0.000
39	A	60	LYS	1	0.969	1.006	36.086	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	61	THR	0	-0.040	-0.018	37.754	0.000	0.000	0.000	0.000	0.000	0.000
41	A	63	ILE	0	-0.044	-0.024	36.626	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	64	ASP	-1	-0.900	-0.952	40.462	0.014	0.014	0.000	0.000	0.000	0.000
43	A	65	THR	0	0.026	0.014	41.369	0.000	0.000	0.000	0.000	0.000	0.000
44	A	66	LYS	1	0.973	0.984	35.907	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	67	GLU	-1	-0.863	-0.938	37.127	0.020	0.020	0.000	0.000	0.000	0.000
46	A	68	GLY	0	0.063	0.034	37.345	0.001	0.001	0.000	0.000	0.000	0.000
47	A	69	ILE	0	0.003	-0.004	33.752	0.000	0.000	0.000	0.000	0.000	0.000
48	A	70	LEU	0	-0.025	0.000	31.549	0.001	0.001	0.000	0.000	0.000	0.000
49	A	71	GLN	0	0.013	0.015	32.425	0.000	0.000	0.000	0.000	0.000	0.000
50	A	72	TYR	0	-0.020	-0.040	32.372	0.000	0.000	0.000	0.000	0.000	0.000
51	A	117	CYS	0	-0.069	-0.036	26.166	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	74	GLN	0	-0.003	0.006	28.387	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	75	GLU	-1	-0.885	-0.931	28.997	0.016	0.016	0.000	0.000	0.000	0.000
54	A	76	VAL	0	-0.027	-0.017	26.720	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	77	TYR	0	-0.004	-0.029	23.259	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	78	PRO	0	0.073	0.046	25.311	0.005	0.005	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.825	-0.893	21.059	0.039	0.039	0.000	0.000	0.000	0.000
58	A	80	LEU	0	-0.021	-0.015	19.606	0.008	0.008	0.000	0.000	0.000	0.000
59	A	81	GLN	0	0.075	0.092	22.610	0.007	0.007	0.000	0.000	0.000	0.000
60	A	82	ILE	0	-0.010	-0.001	24.594	0.001	0.001	0.000	0.000	0.000	0.000
61	A	83	THR	0	0.020	0.022	27.136	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	84	ASN	0	0.056	0.028	29.651	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	85	VAL	0	0.016	0.022	30.026	0.001	0.001	0.000	0.000	0.000	0.000
64	A	86	VAL	0	-0.004	0.006	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	87	GLU	-1	-0.842	-0.893	31.913	0.020	0.020	0.000	0.000	0.000	0.000
66	A	88	ALA	0	-0.008	0.001	30.077	0.002	0.002	0.000	0.000	0.000	0.000
67	A	89	ASN	0	0.033	0.002	29.695	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	90	GLN	0	-0.007	0.030	30.283	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	91	PRO	0	0.028	0.032	32.614	0.000	0.000	0.000	0.000	0.000	0.000
70	A	92	VAL	0	0.012	0.003	29.656	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	THR	0	0.017	-0.002	32.614	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	94	ILE	0	-0.030	0.008	31.121	0.000	0.000	0.000	0.000	0.000	0.000
73	A	95	GLN	0	0.012	-0.010	32.588	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.018	-0.020	31.357	0.000	0.000	0.000	0.000	0.000	0.000
75	A	97	TRP	0	0.049	0.042	34.883	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	105	CYS	0	-0.044	0.002	36.130	0.000	0.000	0.000	0.000	0.000	0.000
77	A	99	LYS	1	0.906	0.956	38.403	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	100	ARG	1	1.000	0.977	39.832	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	101	GLY	0	-0.028	-0.012	39.256	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	ARG	1	0.895	0.931	33.183	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.920	0.966	37.294	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	104	GLN	0	0.016	-0.015	40.216	0.001	0.001	0.000	0.000	0.000	0.000
83	A	106	LYS	1	0.938	0.972	38.539	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	107	THR	0	0.074	0.043	35.646	0.000	0.000	0.000	0.000	0.000	0.000
85	A	108	HIS	0	-0.034	-0.011	37.280	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	PRO	0	0.033	0.029	36.578	0.000	0.000	0.000	0.000	0.000	0.000
87	A	110	HIS	0	-0.076	-0.016	37.112	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	111	PHE	0	-0.007	-0.001	36.377	0.000	0.000	0.000	0.000	0.000	0.000
89	A	112	VAL	0	0.014	0.017	34.818	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	113	ILE	0	0.033	0.013	34.942	0.001	0.001	0.000	0.000	0.000	0.000
91	A	114	PRO	0	-0.025	0.013	30.597	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	115	TYR	0	0.023	-0.017	32.017	0.001	0.001	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.818	0.895	25.179	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.016	-0.014	25.571	0.003	0.003	0.000	0.000	0.000	0.000
95	A	119	VAL	0	0.054	0.016	21.276	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	120	GLY	0	-0.029	-0.003	24.452	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.947	-0.975	23.610	0.091	0.091	0.000	0.000	0.000	0.000
98	A	122	PHE	0	-0.042	-0.030	25.191	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	123	VAL	0	0.010	0.006	26.427	0.006	0.006	0.000	0.000	0.000	0.000
100	A	124	SER	0	-0.069	-0.040	28.979	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	125	ASP	-1	-0.903	-0.945	31.735	0.038	0.038	0.000	0.000	0.000	0.000
102	A	126	ALA	-1	-0.983	-0.987	35.405	0.028	0.028	0.000	0.000	0.000	0.000
103	A	201	HOH	0	-0.003	-0.012	31.458	0.000	0.000	0.000	0.000	0.000	0.000
104	A	202	HOH	0	-0.043	-0.028	32.856	0.000	0.000	0.000	0.000	0.000	0.000
105	A	203	HOH	0	0.001	-0.011	38.052	0.000	0.000	0.000	0.000	0.000	0.000
106	A	204	HOH	0	0.006	0.005	26.539	0.000	0.000	0.000	0.000	0.000	0.000
107	A	205	HOH	0	0.001	-0.005	35.561	0.000	0.000	0.000	0.000	0.000	0.000
108	A	206	HOH	0	-0.009	-0.031	35.032	0.000	0.000	0.000	0.000	0.000	0.000
109	A	207	HOH	0	-0.038	-0.028	38.720	0.000	0.000	0.000	0.000	0.000	0.000
110	A	208	HOH	0	-0.056	-0.038	19.584	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	209	HOH	0	0.016	-0.004	21.231	0.002	0.002	0.000	0.000	0.000	0.000
112	A	210	HOH	0	-0.007	-0.012	25.697	0.001	0.001	0.000	0.000	0.000	0.000
113	A	211	HOH	0	-0.028	-0.019	34.929	0.000	0.000	0.000	0.000	0.000	0.000
114	A	212	HOH	0	-0.046	-0.036	36.907	0.000	0.000	0.000	0.000	0.000	0.000
115	A	213	HOH	0	-0.004	-0.007	30.351	0.000	0.000	0.000	0.000	0.000	0.000
116	A	214	HOH	0	-0.047	-0.023	34.417	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	215	HOH	0	-0.038	-0.028	33.587	0.000	0.000	0.000	0.000	0.000	0.000
118	A	216	HOH	0	0.011	0.001	21.423	0.000	0.000	0.000	0.000	0.000	0.000
119	A	217	HOH	0	0.058	0.069	40.633	0.000	0.000	0.000	0.000	0.000	0.000
120	A	218	HOH	0	0.009	0.003	36.519	0.001	0.001	0.000	0.000	0.000	0.000
121	A	219	HOH	0	-0.012	-0.023	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	220	HOH	0	-0.030	-0.015	44.370	0.000	0.000	0.000	0.000	0.000	0.000
123	A	221	HOH	0	-0.042	-0.068	41.075	0.000	0.000	0.000	0.000	0.000	0.000
124	A	222	HOH	0	0.001	0.027	39.347	0.000	0.000	0.000	0.000	0.000	0.000
125	A	223	HOH	0	-0.049	-0.025	22.134	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	224	HOH	0	0.038	0.023	26.815	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	225	HOH	0	-0.068	-0.045	37.313	0.000	0.000	0.000	0.000	0.000	0.000
128	A	226	HOH	0	-0.047	-0.037	36.455	0.000	0.000	0.000	0.000	0.000	0.000
129	A	227	HOH	0	0.018	0.027	24.629	0.000	0.000	0.000	0.000	0.000	0.000
130	A	228	HOH	0	0.015	0.014	27.502	0.000	0.000	0.000	0.000	0.000	0.000
131	A	229	HOH	0	-0.028	-0.039	38.172	0.000	0.000	0.000	0.000	0.000	0.000
132	A	230	HOH	0	0.021	0.019	19.651	0.003	0.003	0.000	0.000	0.000	0.000
133	A	231	HOH	0	-0.010	-0.018	33.041	0.000	0.000	0.000	0.000	0.000	0.000
134	A	234	HOH	0	-0.041	-0.026	26.242	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	235	HOH	0	-0.013	-0.005	41.803	0.000	0.000	0.000	0.000	0.000	0.000
136	A	236	HOH	0	-0.008	-0.009	34.462	0.000	0.000	0.000	0.000	0.000	0.000
137	A	237	HOH	0	0.002	-0.002	30.322	0.001	0.001	0.000	0.000	0.000	0.000
138	A	238	HOH	0	-0.008	-0.003	21.516	0.001	0.001	0.000	0.000	0.000	0.000
139	A	239	HOH	0	0.007	-0.006	30.180	0.000	0.000	0.000	0.000	0.000	0.000
140	A	241	HOH	0	-0.015	-0.020	43.181	0.000	0.000	0.000	0.000	0.000	0.000
141	A	242	HOH	0	0.027	0.017	28.185	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	243	HOH	0	0.037	0.021	43.782	0.000	0.000	0.000	0.000	0.000	0.000
143	A	244	HOH	0	-0.018	-0.014	28.934	0.001	0.001	0.000	0.000	0.000	0.000
144	A	245	HOH	0	-0.034	-0.022	29.801	0.000	0.000	0.000	0.000	0.000	0.000
145	A	247	HOH	0	-0.014	-0.013	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	248	HOH	0	-0.039	-0.026	16.883	0.002	0.002	0.000	0.000	0.000	0.000
147	A	249	HOH	0	-0.016	-0.017	42.556	0.000	0.000	0.000	0.000	0.000	0.000
148	A	250	HOH	0	-0.060	-0.048	32.185	0.000	0.000	0.000	0.000	0.000	0.000
149	A	251	HOH	0	0.016	0.013	42.348	0.000	0.000	0.000	0.000	0.000	0.000
150	A	252	HOH	0	-0.017	-0.013	25.229	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	253	HOH	0	-0.014	-0.012	26.200	0.000	0.000	0.000	0.000	0.000	0.000
152	A	255	HOH	0	-0.028	-0.017	34.325	0.000	0.000	0.000	0.000	0.000	0.000
153	A	256	HOH	0	0.021	0.018	39.310	0.000	0.000	0.000	0.000	0.000	0.000
154	A	257	HOH	0	-0.030	-0.033	34.483	0.000	0.000	0.000	0.000	0.000	0.000
155	A	258	HOH	0	-0.024	-0.023	31.068	0.001	0.001	0.000	0.000	0.000	0.000
156	A	259	HOH	0	-0.020	-0.011	29.065	0.000	0.000	0.000	0.000	0.000	0.000
157	A	260	HOH	0	-0.037	-0.027	22.516	0.001	0.001	0.000	0.000	0.000	0.000
158	A	261	HOH	0	0.014	-0.005	38.437	0.000	0.000	0.000	0.000	0.000	0.000
159	A	262	HOH	0	-0.026	-0.011	37.647	0.000	0.000	0.000	0.000	0.000	0.000
160	A	263	HOH	0	0.012	0.010	33.477	0.000	0.000	0.000	0.000	0.000	0.000
161	A	264	HOH	0	-0.060	-0.048	14.455	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	266	HOH	0	0.031	0.022	38.271	0.000	0.000	0.000	0.000	0.000	0.000
163	A	267	HOH	0	0.003	0.002	29.202	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	270	HOH	0	-0.031	-0.033	29.968	0.000	0.000	0.000	0.000	0.000	0.000
165	A	271	HOH	0	-0.036	-0.026	2.069	-5.671	-6.576	4.886	-1.986	-1.995	0.014
166	A	272	HOH	0	-0.083	-0.064	25.301	0.000	0.000	0.000	0.000	0.000	0.000
167	A	273	HOH	0	0.007	0.019	33.582	0.000	0.000	0.000	0.000	0.000	0.000
168	A	276	HOH	0	0.006	0.013	28.326	0.000	0.000	0.000	0.000	0.000	0.000
169	A	279	HOH	0	-0.047	-0.028	24.628	0.000	0.000	0.000	0.000	0.000	0.000
170	A	280	HOH	0	0.030	0.018	27.595	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	281	HOH	0	0.002	0.019	24.756	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	287	HOH	0	0.027	0.018	8.324	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	290	HOH	0	0.046	0.032	38.663	0.000	0.000	0.000	0.000	0.000	0.000
174	A	294	HOH	0	0.032	0.021	29.857	0.000	0.000	0.000	0.000	0.000	0.000
175	A	299	HOH	0	-0.024	-0.020	33.315	0.000	0.000	0.000	0.000	0.000	0.000
176	A	302	HOH	0	-0.002	-0.008	34.721	0.000	0.000	0.000	0.000	0.000	0.000
177	A	303	HOH	0	0.038	0.028	28.397	0.000	0.000	0.000	0.000	0.000	0.000
178	A	309	HOH	0	-0.025	-0.006	22.571	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	313	HOH	0	-0.052	-0.045	23.331	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	315	HOH	0	-0.061	-0.051	41.859	0.000	0.000	0.000	0.000	0.000	0.000
181	A	316	HOH	0	-0.033	-0.023	33.859	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	318	HOH	0	0.035	0.021	42.245	0.000	0.000	0.000	0.000	0.000	0.000
183	A	319	HOH	0	-0.001	0.008	2.118	-4.734	-4.338	3.884	-2.075	-2.206	-0.007
184	A	320	HOH	0	-0.011	-0.019	27.986	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	321	HOH	0	-0.043	-0.023	17.113	0.002	0.002	0.000	0.000	0.000	0.000
186	A	322	HOH	0	0.030	0.028	40.600	0.000	0.000	0.000	0.000	0.000	0.000
187	A	323	HOH	0	-0.036	-0.043	35.540	0.000	0.000	0.000	0.000	0.000	0.000
188	A	327	HOH	0	-0.043	-0.035	19.292	0.000	0.000	0.000	0.000	0.000	0.000
189	A	329	HOH	0	0.014	0.012	43.139	0.000	0.000	0.000	0.000	0.000	0.000
190	A	330	HOH	0	-0.050	-0.032	40.504	0.000	0.000	0.000	0.000	0.000	0.000
191	A	331	HOH	0	-0.065	-0.091	24.302	0.000	0.000	0.000	0.000	0.000	0.000
192	A	333	HOH	0	-0.002	-0.001	40.461	0.000	0.000	0.000	0.000	0.000	0.000
193	A	334	HOH	0	0.047	0.034	43.390	0.000	0.000	0.000	0.000	0.000	0.000
194	A	336	HOH	0	-0.020	-0.014	44.788	0.000	0.000	0.000	0.000	0.000	0.000
195	A	346	HOH	0	0.017	0.013	20.952	0.001	0.001	0.000	0.000	0.000	0.000
196	A	349	HOH	0	0.001	-0.010	43.328	0.000	0.000	0.000	0.000	0.000	0.000
197	A	350	HOH	0	-0.047	-0.046	23.149	0.003	0.003	0.000	0.000	0.000	0.000
198	A	355	HOH	0	-0.018	-0.030	24.789	0.000	0.000	0.000	0.000	0.000	0.000
199	A	356	HOH	0	0.036	0.033	22.486	-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:22:THR)