FMO DATABASE

FMODB ID: XR838

Calculation Name: 2GDG-A-Xray26

Preferred Name: Macrophage migration inhibitory factor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2GDG

Chain ID: A

ChEMBL ID: CHEMBL1926491

UniProt ID: P34884

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	223
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1097427.324238
FMO2-HF: Nuclear repulsion	1045009.388617
FMO2-HF: Total energy	-52417.93562
FMO2-MP2: Total energy	-52565.862769

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:PRO)

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

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.
-52.451	-37.312	14.462	-12.49	-17.108	-0.131

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.881

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

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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	PHE	0	0.038	0.022	3.721	3.023	4.923	-0.039	-0.728	-1.132	-0.004
4	A	4	ILE	0	0.005	0.001	6.188	1.470	1.470	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.035	0.020	9.886	0.800	0.800	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.015	0.021	12.889	1.613	1.613	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.025	-0.013	16.469	0.365	0.365	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.061	0.052	19.233	-0.453	-0.453	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.003	0.005	20.878	0.644	0.644	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.071	0.039	22.235	-0.403	-0.403	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.917	0.917	20.640	14.520	14.520	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.012	0.039	22.461	-0.409	-0.409	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.021	-0.015	23.518	0.382	0.382	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.041	0.006	17.370	-0.385	-0.385	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.041	0.031	18.644	0.176	0.176	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.916	-0.965	19.004	-14.646	-14.646	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.051	0.047	17.057	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.015	-0.019	14.321	-1.274	-1.274	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.068	0.021	11.806	-1.269	-1.269	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.029	0.048	10.782	-1.903	-1.903	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.797	-0.894	11.779	-19.848	-19.848	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.007	-0.002	8.623	-1.551	-1.551	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.010	-0.015	7.018	-3.976	-3.976	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.073	0.058	7.416	-3.777	-3.777	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.021	-0.025	9.509	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.015	-0.025	4.216	-0.658	-0.505	-0.001	-0.014	-0.138	0.000
27	A	27	ALA	0	-0.003	0.041	5.036	-3.796	-3.675	-0.001	-0.005	-0.114	0.000
28	A	28	GLN	0	-0.001	-0.007	6.053	0.350	0.350	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.009	0.025	7.254	1.115	1.115	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.028	-0.039	2.831	-4.744	-3.271	0.175	-0.650	-0.998	-0.006
31	A	31	GLY	0	0.035	0.035	5.133	0.696	0.729	-0.001	-0.002	-0.029	0.000
32	A	32	LYS	1	0.830	0.910	2.237	48.566	48.790	3.291	-0.923	-2.592	-0.002
33	A	33	PRO	0	0.016	0.011	4.636	1.377	1.466	-0.001	-0.012	-0.076	0.000
34	A	34	ALA	0	0.082	0.025	4.416	-8.025	-7.920	-0.001	-0.011	-0.093	0.000
35	A	35	GLN	0	-0.050	-0.013	6.058	-1.672	-1.672	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.001	-0.003	3.312	0.416	1.431	0.086	-0.368	-0.733	-0.002
37	A	37	ILE	0	-0.055	0.006	1.975	-42.556	-37.815	5.860	-5.461	-5.140	-0.069
38	A	38	ALA	0	0.028	0.026	3.557	12.323	13.023	0.009	-0.216	-0.493	-0.001
39	A	39	VAL	0	0.006	-0.007	5.459	-4.602	-4.602	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.008	-0.001	8.019	2.520	2.520	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.037	0.016	11.066	-0.248	-0.248	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.029	-0.001	13.939	0.773	0.773	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.003	0.011	17.083	0.301	0.301	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.735	-0.818	20.104	-12.558	-12.558	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.031	0.014	19.697	0.390	0.390	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.062	0.049	23.063	0.371	0.371	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.090	-0.032	18.978	-0.363	-0.363	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.020	-0.022	24.575	0.533	0.533	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.034	0.022	19.475	-0.412	-0.412	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.007	-0.016	24.869	0.244	0.244	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.018	0.025	27.461	0.415	0.415	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.023	0.006	28.566	0.255	0.255	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.037	0.000	27.697	-0.348	-0.348	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.712	-0.807	27.649	-10.291	-10.291	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.023	-0.016	23.774	-0.406	-0.406	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.012	0.019	21.464	0.073	0.073	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.041	0.016	16.193	-0.367	-0.367	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.019	0.022	16.049	0.063	0.063	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.011	0.008	10.883	-0.437	-0.437	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.004	0.001	9.069	1.749	1.749	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.025	-0.001	3.129	-2.518	-2.149	0.062	-0.085	-0.345	0.000
62	A	62	HIS	0	0.046	0.070	4.180	0.608	0.874	-0.001	-0.082	-0.184	0.000
63	A	63	SER	0	-0.032	-0.050	2.373	-30.357	-26.617	5.005	-4.012	-4.733	-0.047
64	A	64	ILE	0	0.023	0.044	3.459	7.791	8.001	0.019	0.079	-0.308	0.000
65	A	65	GLY	0	0.054	0.041	5.464	0.098	0.098	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.804	0.867	5.046	25.058	25.058	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.048	0.044	5.300	-0.703	-0.703	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.058	0.024	8.782	1.826	1.826	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.054	0.050	12.529	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.044	-0.079	14.822	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.027	-0.001	9.531	-1.038	-1.038	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.100	0.050	9.682	-2.522	-2.522	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.907	0.962	11.210	15.843	15.843	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.021	0.054	11.892	1.547	1.547	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.021	-0.017	6.616	-0.724	-0.724	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.064	0.056	10.388	0.164	0.164	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.952	0.984	13.064	16.412	16.412	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.003	0.006	9.520	0.587	0.587	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.018	0.005	7.995	0.375	0.375	0.000	0.000	0.000	0.000
80	A	80	CYS	0	0.037	0.029	12.358	0.767	0.767	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.029	0.014	15.907	0.997	0.997	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.001	0.011	11.932	0.493	0.493	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.005	-0.005	13.792	0.507	0.507	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.004	0.014	16.785	0.926	0.926	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.803	-0.888	19.171	-13.717	-13.717	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.766	0.859	16.898	16.661	16.661	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.011	16.730	0.322	0.322	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.040	0.077	20.421	0.389	0.389	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.017	0.019	18.391	0.411	0.411	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.054	0.004	21.030	-0.334	-0.334	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.054	0.019	19.476	-0.370	-0.370	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.767	-0.826	19.873	-12.027	-12.027	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.736	0.860	21.625	11.973	11.973	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.011	-0.006	15.360	-0.503	-0.503	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.002	0.016	16.149	0.249	0.249	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.027	-0.030	9.818	-0.823	-0.823	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.048	-0.013	11.801	1.024	1.024	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.015	-0.018	7.343	-2.939	-2.939	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.021	0.004	7.389	2.652	2.652	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.732	-0.839	6.799	-33.354	-33.354	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.053	-0.014	6.065	3.692	3.692	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.066	0.033	8.239	-1.620	-1.620	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.061	0.016	8.997	-1.387	-1.387	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.041	0.025	10.050	-0.395	-0.395	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.021	-0.017	11.228	2.012	2.012	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.041	-0.016	5.666	-1.964	-1.964	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.017	0.006	9.061	1.061	1.061	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.008	-0.012	7.858	-3.019	-3.019	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.022	0.038	10.009	2.419	2.419	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.039	0.022	12.946	1.239	1.239	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.041	0.049	13.543	2.076	2.076	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.037	-0.046	11.368	-1.440	-1.440	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.011	0.014	5.720	-1.277	-1.277	0.000	0.000	0.000	0.000
114	A	114	ALA	-1	-0.871	-0.930	10.577	-20.840	-20.840	0.000	0.000	0.000	0.000
115	A	115	HOH	0	-0.028	-0.028	16.913	0.445	0.445	0.000	0.000	0.000	0.000
116	A	116	HOH	0	-0.038	-0.036	11.902	0.576	0.576	0.000	0.000	0.000	0.000
117	A	117	HOH	0	0.028	0.024	24.613	0.148	0.148	0.000	0.000	0.000	0.000
118	A	118	HOH	0	-0.028	-0.028	18.396	-0.178	-0.178	0.000	0.000	0.000	0.000
119	A	119	HOH	0	0.064	0.042	11.295	-0.224	-0.224	0.000	0.000	0.000	0.000
120	A	120	HOH	0	0.022	0.008	11.270	0.425	0.425	0.000	0.000	0.000	0.000
121	A	121	HOH	0	0.053	0.037	11.749	-0.491	-0.491	0.000	0.000	0.000	0.000
122	A	122	HOH	0	-0.023	-0.013	26.669	0.069	0.069	0.000	0.000	0.000	0.000
123	A	123	HOH	0	0.013	0.000	24.503	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	HOH	0	-0.041	-0.035	7.303	1.379	1.379	0.000	0.000	0.000	0.000
125	A	126	HOH	0	-0.056	-0.051	18.457	-0.139	-0.139	0.000	0.000	0.000	0.000
126	A	127	HOH	0	-0.070	-0.051	9.090	0.772	0.772	0.000	0.000	0.000	0.000
127	A	128	HOH	0	-0.012	-0.023	12.148	0.664	0.664	0.000	0.000	0.000	0.000
128	A	129	HOH	0	0.003	0.014	12.397	-0.333	-0.333	0.000	0.000	0.000	0.000
129	A	130	HOH	0	-0.001	0.003	15.048	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	131	HOH	0	0.013	0.015	22.959	-0.265	-0.265	0.000	0.000	0.000	0.000
131	A	132	HOH	0	-0.018	-0.018	21.281	0.058	0.058	0.000	0.000	0.000	0.000
132	A	133	HOH	0	-0.048	-0.029	13.087	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	134	HOH	0	-0.038	-0.031	17.494	0.184	0.184	0.000	0.000	0.000	0.000
134	A	135	HOH	0	-0.055	-0.052	15.102	0.029	0.029	0.000	0.000	0.000	0.000
135	A	136	HOH	0	-0.035	-0.070	6.498	1.852	1.852	0.000	0.000	0.000	0.000
136	A	137	HOH	0	0.029	0.022	11.103	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	138	HOH	0	-0.010	-0.016	26.776	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	139	HOH	0	-0.040	-0.028	9.865	-0.810	-0.810	0.000	0.000	0.000	0.000
139	A	140	HOH	0	-0.031	-0.023	11.585	-0.148	-0.148	0.000	0.000	0.000	0.000
140	A	141	HOH	0	-0.028	-0.026	24.976	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	142	HOH	0	0.042	0.021	9.268	-0.760	-0.760	0.000	0.000	0.000	0.000
142	A	143	HOH	0	-0.050	-0.047	22.565	0.243	0.243	0.000	0.000	0.000	0.000
143	A	144	HOH	0	-0.002	-0.007	7.296	-0.441	-0.441	0.000	0.000	0.000	0.000
144	A	145	HOH	0	0.011	0.003	26.787	-0.148	-0.148	0.000	0.000	0.000	0.000
145	A	146	HOH	0	-0.011	-0.002	24.110	-0.228	-0.228	0.000	0.000	0.000	0.000
146	A	147	HOH	0	-0.004	-0.009	26.291	0.033	0.033	0.000	0.000	0.000	0.000
147	A	148	HOH	0	-0.005	-0.009	10.414	0.837	0.837	0.000	0.000	0.000	0.000
148	A	149	HOH	0	0.015	0.006	11.056	-0.543	-0.543	0.000	0.000	0.000	0.000
149	A	150	HOH	0	0.001	0.007	26.637	0.102	0.102	0.000	0.000	0.000	0.000
150	A	151	HOH	0	0.014	0.004	14.350	-0.442	-0.442	0.000	0.000	0.000	0.000
151	A	152	HOH	0	-0.015	-0.009	11.855	0.195	0.195	0.000	0.000	0.000	0.000
152	A	153	HOH	0	-0.057	-0.029	26.442	0.146	0.146	0.000	0.000	0.000	0.000
153	A	154	HOH	0	0.025	0.017	8.964	-1.373	-1.373	0.000	0.000	0.000	0.000
154	A	155	HOH	0	0.016	0.018	15.370	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	156	HOH	0	-0.037	-0.025	22.138	0.016	0.016	0.000	0.000	0.000	0.000
156	A	157	HOH	0	0.048	0.041	13.144	-0.531	-0.531	0.000	0.000	0.000	0.000
157	A	158	HOH	0	-0.035	-0.024	7.946	1.111	1.111	0.000	0.000	0.000	0.000
158	A	159	HOH	0	-0.007	-0.021	26.584	0.022	0.022	0.000	0.000	0.000	0.000
159	A	160	HOH	0	-0.004	-0.008	10.786	-0.851	-0.851	0.000	0.000	0.000	0.000
160	A	161	HOH	0	-0.021	-0.016	15.062	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	162	HOH	0	0.025	0.019	8.536	-0.707	-0.707	0.000	0.000	0.000	0.000
162	A	163	HOH	0	-0.028	-0.022	23.901	0.075	0.075	0.000	0.000	0.000	0.000
163	A	164	HOH	0	-0.028	-0.019	30.237	0.109	0.109	0.000	0.000	0.000	0.000
164	A	165	HOH	0	0.032	0.019	20.022	-0.292	-0.292	0.000	0.000	0.000	0.000
165	A	166	HOH	0	-0.021	-0.005	25.591	0.027	0.027	0.000	0.000	0.000	0.000
166	A	167	HOH	0	-0.039	-0.027	10.186	0.364	0.364	0.000	0.000	0.000	0.000
167	A	168	HOH	0	-0.057	-0.062	15.714	0.437	0.437	0.000	0.000	0.000	0.000
168	A	169	HOH	0	-0.041	-0.026	23.326	0.071	0.071	0.000	0.000	0.000	0.000
169	A	170	HOH	0	-0.008	-0.018	7.144	1.357	1.357	0.000	0.000	0.000	0.000
170	A	172	HOH	0	-0.027	-0.016	31.213	0.051	0.051	0.000	0.000	0.000	0.000
171	A	173	HOH	0	-0.020	-0.002	15.673	0.150	0.150	0.000	0.000	0.000	0.000
172	A	174	HOH	0	-0.020	-0.021	15.359	0.437	0.437	0.000	0.000	0.000	0.000
173	A	175	HOH	0	0.030	0.022	16.007	-0.405	-0.405	0.000	0.000	0.000	0.000
174	A	176	HOH	0	-0.045	-0.050	22.971	0.106	0.106	0.000	0.000	0.000	0.000
175	A	177	HOH	0	-0.048	-0.033	9.616	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	179	HOH	0	-0.034	-0.017	20.680	0.055	0.055	0.000	0.000	0.000	0.000
177	A	181	HOH	0	-0.011	0.014	30.017	-0.113	-0.113	0.000	0.000	0.000	0.000
178	A	182	HOH	0	-0.043	-0.069	26.021	0.183	0.183	0.000	0.000	0.000	0.000
179	A	183	HOH	0	-0.056	-0.040	26.669	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	184	HOH	0	-0.021	-0.031	20.184	-0.316	-0.316	0.000	0.000	0.000	0.000
181	A	185	HOH	0	-0.026	-0.017	14.699	0.041	0.041	0.000	0.000	0.000	0.000
182	A	186	HOH	0	0.026	0.021	20.195	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	187	HOH	0	0.035	0.021	23.084	-0.147	-0.147	0.000	0.000	0.000	0.000
184	A	189	HOH	0	-0.009	-0.016	16.830	0.285	0.285	0.000	0.000	0.000	0.000
185	A	191	HOH	0	-0.012	-0.012	7.739	1.871	1.871	0.000	0.000	0.000	0.000
186	A	192	HOH	0	-0.061	-0.035	11.159	-0.738	-0.738	0.000	0.000	0.000	0.000
187	A	194	HOH	0	-0.031	-0.025	15.794	0.146	0.146	0.000	0.000	0.000	0.000
188	A	195	HOH	0	-0.034	-0.028	11.467	0.634	0.634	0.000	0.000	0.000	0.000
189	A	196	HOH	0	-0.013	0.002	19.618	0.083	0.083	0.000	0.000	0.000	0.000
190	A	197	HOH	0	0.032	0.011	16.867	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	199	HOH	0	-0.013	0.004	17.667	-0.448	-0.448	0.000	0.000	0.000	0.000
192	A	200	HOH	0	-0.036	-0.030	11.079	0.317	0.317	0.000	0.000	0.000	0.000
193	A	201	HOH	0	0.039	0.030	8.741	-0.209	-0.209	0.000	0.000	0.000	0.000
194	A	202	HOH	0	-0.079	-0.069	28.751	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	203	HOH	0	-0.051	-0.042	22.467	0.241	0.241	0.000	0.000	0.000	0.000
196	A	204	HOH	0	-0.040	-0.036	10.093	0.580	0.580	0.000	0.000	0.000	0.000
197	A	205	HOH	0	-0.011	-0.028	26.262	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	206	HOH	0	-0.044	-0.034	26.529	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	232	HOH	0	0.031	0.019	19.973	-0.204	-0.204	0.000	0.000	0.000	0.000
200	A	237	HOH	0	-0.004	-0.009	13.391	0.526	0.526	0.000	0.000	0.000	0.000
201	A	239	HOH	0	-0.031	-0.022	17.822	0.294	0.294	0.000	0.000	0.000	0.000
202	A	242	HOH	0	0.018	0.015	10.130	-0.549	-0.549	0.000	0.000	0.000	0.000
203	A	245	HOH	0	0.000	0.007	25.232	0.111	0.111	0.000	0.000	0.000	0.000
204	A	247	HOH	0	0.002	0.016	9.938	-0.062	-0.062	0.000	0.000	0.000	0.000
205	A	251	HOH	0	-0.031	-0.010	27.226	0.162	0.162	0.000	0.000	0.000	0.000
206	A	252	HOH	0	0.017	0.011	27.699	-0.145	-0.145	0.000	0.000	0.000	0.000
207	A	253	HOH	0	-0.040	-0.035	16.160	0.401	0.401	0.000	0.000	0.000	0.000
208	A	256	HOH	0	0.032	0.022	16.751	-0.384	-0.384	0.000	0.000	0.000	0.000
209	A	258	HOH	0	0.015	0.029	9.116	0.005	0.005	0.000	0.000	0.000	0.000
210	A	259	HOH	0	0.031	0.017	14.493	-0.528	-0.528	0.000	0.000	0.000	0.000
211	A	263	HOH	0	-0.032	-0.021	32.939	0.077	0.077	0.000	0.000	0.000	0.000
212	A	264	HOH	0	-0.023	-0.023	23.408	0.194	0.194	0.000	0.000	0.000	0.000
213	A	266	HOH	0	-0.021	-0.029	24.322	0.140	0.140	0.000	0.000	0.000	0.000
214	A	267	HOH	0	-0.029	-0.024	20.863	0.291	0.291	0.000	0.000	0.000	0.000
215	A	269	HOH	0	-0.062	-0.055	12.173	0.594	0.594	0.000	0.000	0.000	0.000
216	A	272	HOH	0	-0.056	-0.037	25.824	0.106	0.106	0.000	0.000	0.000	0.000
217	A	278	HOH	0	-0.036	-0.022	27.172	0.021	0.021	0.000	0.000	0.000	0.000
218	A	279	HOH	0	-0.021	-0.021	25.678	0.107	0.107	0.000	0.000	0.000	0.000
219	B	116	HOH	0	0.004	-0.005	26.863	0.044	0.044	0.000	0.000	0.000	0.000
220	B	117	HOH	0	-0.003	-0.002	23.122	0.172	0.172	0.000	0.000	0.000	0.000
221	B	137	HOH	0	-0.028	-0.008	15.004	0.014	0.014	0.000	0.000	0.000	0.000
222	C	163	HOH	0	0.007	-0.010	7.826	0.859	0.859	0.000	0.000	0.000	0.000
223	C	186	HOH	0	-0.008	-0.004	10.751	0.972	0.972	0.000	0.000	0.000	0.000

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