FMO DATABASE

FMODB ID: PKG13

Calculation Name: 2B0A-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B0A

Chain ID: A

ChEMBL ID:

UniProt ID: Q58193

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	288
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2413716.760871
FMO2-HF: Nuclear repulsion	2332256.851453
FMO2-HF: Total energy	-81459.909418
FMO2-MP2: Total energy	-81694.9027

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:GLU)

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

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.
8.219	5.437	14.904	-6.574	-5.547	0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.922

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	LEU	0	-0.025	-0.003	3.635	-4.463	-2.729	-0.011	-0.806	-0.918	0.004
4	A	4	ASP	-1	-0.758	-0.878	6.460	22.064	22.064	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.029	-0.006	9.512	-1.396	-1.396	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.010	-0.003	12.582	-1.781	-1.781	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.028	0.028	15.280	0.796	0.796	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.050	-0.025	18.015	0.437	0.437	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.029	0.028	19.040	-0.568	-0.568	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.039	0.030	21.928	-0.209	-0.209	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.015	-0.002	25.098	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.013	-0.001	26.211	-0.287	-0.287	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.044	0.032	28.131	0.371	0.371	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.929	0.977	30.225	-9.811	-9.811	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.051	0.013	31.772	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.025	-0.012	35.323	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.853	-0.909	32.036	9.522	9.522	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.036	-0.025	32.736	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.818	-0.888	32.107	9.127	9.127	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.038	0.003	26.148	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.958	0.993	30.111	-8.817	-8.817	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.038	0.014	26.004	0.142	0.142	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.032	0.022	30.324	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.824	-0.891	29.958	10.195	10.195	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.888	0.934	32.725	-8.505	-8.505	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.962	0.983	33.966	-8.005	-8.005	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.014	-0.024	35.607	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.870	-0.925	36.201	8.275	8.275	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.003	0.010	35.977	0.093	0.093	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.014	0.006	30.659	0.359	0.359	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.015	-0.010	29.864	-0.310	-0.310	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.005	0.006	29.772	0.333	0.333	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.006	-0.027	28.204	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.946	-0.954	30.277	9.034	9.034	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.008	-0.011	24.987	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.011	0.017	29.250	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.004	-0.014	23.903	0.199	0.199	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.037	0.018	29.586	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.022	-0.030	27.687	0.342	0.342	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.847	0.929	26.594	-10.179	-10.179	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	0.037	25.499	0.106	0.106	0.000	0.000	0.000	0.000
42	A	42	CYS	0	0.000	0.025	21.885	0.498	0.498	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.002	0.019	17.387	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.730	0.880	20.623	-12.282	-12.282	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.012	-0.013	20.942	0.233	0.233	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.778	-0.898	23.089	11.057	11.057	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.048	-0.045	23.080	0.343	0.343	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.015	-0.006	28.454	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.886	0.957	31.832	-9.523	-9.523	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.068	-0.052	30.952	-0.313	-0.313	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.055	-0.014	33.017	-0.191	-0.191	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.038	-0.022	35.650	-0.241	-0.241	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.076	-0.030	34.911	-0.239	-0.239	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.905	-0.940	35.160	8.818	8.818	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.014	-0.023	30.202	0.104	0.104	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.991	0.986	30.053	-10.223	-10.223	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.011	-0.014	25.863	0.311	0.311	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.053	0.001	24.828	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.057	0.030	19.356	0.397	0.397	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.957	0.995	20.728	-14.544	-14.544	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.756	-0.855	20.179	15.395	15.395	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.003	0.010	21.824	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.059	-0.006	15.380	0.224	0.224	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.039	0.038	17.090	-0.270	-0.270	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.856	0.910	14.040	-16.997	-16.997	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.063	0.043	13.990	-1.746	-1.746	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.845	0.938	13.369	-18.609	-18.609	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.046	0.027	12.807	-1.556	-1.556	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.011	-0.018	13.289	0.272	0.272	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.049	0.001	13.501	-0.836	-0.836	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.003	0.009	15.187	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.002	-0.006	18.427	0.258	0.258	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.047	-0.028	20.204	-0.285	-0.285	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.861	-0.918	23.496	11.445	11.445	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.900	-0.950	21.617	12.059	12.059	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.098	-0.047	22.231	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.015	0.024	24.816	-0.237	-0.237	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.006	-0.002	28.620	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.009	-0.012	23.928	-0.390	-0.390	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.962	0.968	25.173	-11.240	-11.240	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.007	0.015	23.216	0.406	0.406	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.013	0.018	18.600	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.013	0.006	20.114	-0.267	-0.267	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.106	-0.048	16.927	0.900	0.900	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.771	-0.883	17.497	15.942	15.942	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.034	-0.011	15.633	-0.788	-0.788	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.047	0.018	16.451	0.722	0.722	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.040	-0.019	13.016	-0.270	-0.270	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.026	0.000	17.051	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.000	-0.015	16.728	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.008	-0.014	18.756	-0.577	-0.577	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.020	0.027	20.415	-0.484	-0.484	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.037	-0.012	21.417	-0.233	-0.233	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.017	-0.006	18.898	-0.152	-0.152	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.878	0.957	21.016	-11.117	-11.117	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.085	-0.051	22.208	-0.250	-0.250	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.070	0.033	21.965	-0.490	-0.490	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.007	0.020	23.941	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.867	0.950	26.469	-10.581	-10.581	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.749	-0.857	29.240	9.330	9.330	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.894	-0.960	30.451	9.332	9.332	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.059	-0.038	23.296	0.184	0.184	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.023	-0.038	28.178	0.202	0.202	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.909	-0.942	30.576	8.552	8.552	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.789	0.899	27.929	-9.981	-9.981	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.020	0.005	28.589	0.395	0.395	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.019	0.014	25.829	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.922	-0.955	28.246	8.723	8.723	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.003	0.003	25.470	0.219	0.219	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.042	0.039	28.115	-0.157	-0.157	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.066	0.038	23.861	-0.233	-0.233	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.055	0.020	28.034	0.255	0.255	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.871	-0.947	29.589	8.968	8.968	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.845	-0.919	28.432	9.936	9.936	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.011	-0.005	24.669	0.233	0.233	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.019	0.006	27.165	0.150	0.150	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.928	0.974	30.144	-8.962	-8.962	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.022	0.008	25.498	0.177	0.177	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.015	0.012	25.108	-0.490	-0.490	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.007	0.010	21.291	0.540	0.540	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.934	0.990	21.210	-14.303	-14.303	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.073	-0.025	19.812	-0.388	-0.388	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.039	0.028	20.427	0.475	0.475	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.015	18.427	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.016	-0.008	19.353	0.040	0.040	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.721	-0.813	17.853	14.302	14.302	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.011	0.008	19.745	-0.432	-0.432	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.035	-0.005	23.487	0.113	0.113	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.003	0.000	26.182	-0.119	-0.119	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.037	0.021	24.647	0.203	0.203	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.025	-0.014	27.156	-0.181	-0.181	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.040	0.018	30.936	0.098	0.098	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.028	0.012	33.307	0.277	0.277	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.913	-0.960	34.999	8.174	8.174	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.828	-0.914	30.983	9.049	9.049	0.000	0.000	0.000	0.000
136	A	136	HIS	1	0.765	0.868	28.350	-10.171	-10.171	0.000	0.000	0.000	0.000
137	A	137	LYS	1	1.007	1.010	31.384	-8.013	-8.013	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.906	0.979	33.007	-8.954	-8.954	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.027	0.023	26.408	0.049	0.049	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.000	0.005	28.230	0.069	0.069	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.070	-0.058	30.788	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.032	-0.007	31.545	-0.349	-0.349	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.037	0.012	28.520	0.308	0.308	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.006	0.014	24.738	0.446	0.446	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.046	-0.025	23.206	-0.277	-0.277	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.056	0.022	23.525	0.248	0.248	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.006	0.000	18.044	0.036	0.036	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.719	-0.847	21.239	11.601	11.601	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.013	-0.014	21.339	0.242	0.242	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.004	0.019	15.271	0.570	0.570	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.013	12.924	-0.650	-0.650	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.747	-0.868	14.673	17.248	17.248	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.068	-0.041	10.067	-0.846	-0.846	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.006	-0.004	11.061	1.096	1.096	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.986	1.017	13.305	-15.327	-15.327	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.027	-0.021	8.988	-1.740	-1.740	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.021	0.004	7.523	1.198	1.198	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.007	0.017	10.761	-0.258	-0.258	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.036	-0.009	13.680	0.198	0.198	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.843	0.928	8.186	-23.495	-23.495	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.007	-0.013	11.060	-1.301	-1.301	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.023	0.029	7.793	1.280	1.280	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.029	0.027	8.187	-4.371	-4.371	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.029	0.006	9.030	2.293	2.293	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.001	-0.014	8.989	-1.076	-1.076	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.047	0.016	12.324	0.318	0.318	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	-0.013	12.712	-0.920	-0.920	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.004	0.012	16.074	0.074	0.074	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.026	0.013	19.513	0.222	0.222	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.926	0.984	21.894	-14.152	-14.152	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.004	-0.003	23.389	-0.500	-0.500	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.037	-0.024	24.673	0.351	0.351	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.877	-0.955	28.762	9.041	9.041	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.002	0.023	27.718	-0.339	-0.339	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.827	-0.917	30.040	10.285	10.285	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.052	0.014	26.818	0.170	0.170	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.019	-0.010	22.463	-0.302	-0.302	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.027	0.045	21.341	0.386	0.386	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.046	-0.033	16.958	0.291	0.291	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.834	0.899	12.174	-21.561	-21.561	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.038	-0.016	13.200	0.179	0.179	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.013	0.011	6.750	0.260	0.260	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.015	-0.011	7.337	-1.711	-1.711	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.015	0.003	3.988	1.012	1.423	0.006	-0.162	-0.255	0.001
185	A	185	LEU	0	-0.070	-0.047	2.468	-8.009	-6.690	0.558	-0.638	-1.239	0.000
186	A	186	GLU	-2	-1.880	-1.921	3.569	72.023	72.902	0.010	-0.278	-0.610	-0.002
187	A	187	HOH	0	-0.019	-0.016	20.012	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	HOH	0	-0.015	-0.018	19.298	-0.280	-0.280	0.000	0.000	0.000	0.000
189	A	191	HOH	0	0.002	-0.009	26.839	0.198	0.198	0.000	0.000	0.000	0.000
190	A	192	HOH	0	0.033	0.020	27.276	0.009	0.009	0.000	0.000	0.000	0.000
191	A	193	HOH	0	-0.005	-0.007	18.966	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	195	HOH	0	0.003	-0.004	31.079	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	196	HOH	0	-0.021	-0.035	18.495	0.145	0.145	0.000	0.000	0.000	0.000
194	A	198	HOH	0	-0.011	-0.030	28.167	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	200	HOH	0	0.035	0.031	14.687	0.363	0.363	0.000	0.000	0.000	0.000
196	A	201	HOH	0	0.007	0.012	25.104	0.244	0.244	0.000	0.000	0.000	0.000
197	A	202	HOH	0	-0.044	-0.032	28.092	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	203	HOH	0	0.005	-0.008	14.607	-0.592	-0.592	0.000	0.000	0.000	0.000
199	A	204	HOH	0	-0.002	-0.017	30.558	0.098	0.098	0.000	0.000	0.000	0.000
200	A	206	HOH	0	-0.016	-0.025	20.497	-0.282	-0.282	0.000	0.000	0.000	0.000
201	A	207	HOH	0	-0.018	-0.023	27.341	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	208	HOH	0	-0.047	-0.033	40.240	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	209	HOH	0	-0.047	-0.031	20.344	-0.075	-0.075	0.000	0.000	0.000	0.000
204	A	210	HOH	0	0.012	0.010	21.692	-0.162	-0.162	0.000	0.000	0.000	0.000
205	A	211	HOH	0	0.000	-0.006	22.748	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	212	HOH	0	0.009	0.009	18.998	-0.104	-0.104	0.000	0.000	0.000	0.000
207	A	213	HOH	0	0.003	0.002	26.577	0.188	0.188	0.000	0.000	0.000	0.000
208	A	214	HOH	0	-0.010	-0.007	26.291	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	215	HOH	0	-0.025	-0.015	33.233	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	216	HOH	0	-0.048	-0.037	24.630	0.077	0.077	0.000	0.000	0.000	0.000
211	A	217	HOH	0	-0.008	-0.010	18.462	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	218	HOH	0	-0.007	-0.004	17.494	0.277	0.277	0.000	0.000	0.000	0.000
213	A	219	HOH	0	-0.014	-0.014	21.473	-0.194	-0.194	0.000	0.000	0.000	0.000
214	A	220	HOH	0	-0.031	-0.019	26.494	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	221	HOH	0	0.001	-0.006	29.440	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	222	HOH	0	-0.030	-0.022	33.318	-0.113	-0.113	0.000	0.000	0.000	0.000
217	A	223	HOH	0	0.028	0.007	18.064	-0.290	-0.290	0.000	0.000	0.000	0.000
218	A	224	HOH	0	-0.034	-0.032	24.322	0.090	0.090	0.000	0.000	0.000	0.000
219	A	225	HOH	0	0.002	0.001	28.891	0.144	0.144	0.000	0.000	0.000	0.000
220	A	226	HOH	0	-0.004	-0.006	18.017	0.201	0.201	0.000	0.000	0.000	0.000
221	A	227	HOH	0	-0.018	-0.019	13.976	-0.392	-0.392	0.000	0.000	0.000	0.000
222	A	228	HOH	0	-0.052	-0.033	1.686	-21.283	-28.408	14.341	-4.690	-2.525	0.053
223	A	229	HOH	0	0.030	0.016	37.748	0.055	0.055	0.000	0.000	0.000	0.000
224	A	230	HOH	0	-0.050	-0.029	33.095	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	232	HOH	0	-0.029	-0.020	28.324	0.080	0.080	0.000	0.000	0.000	0.000
226	A	234	HOH	0	0.041	0.019	19.534	0.200	0.200	0.000	0.000	0.000	0.000
227	A	235	HOH	0	0.001	-0.009	27.003	0.075	0.075	0.000	0.000	0.000	0.000
228	A	236	HOH	0	0.035	0.008	28.665	-0.107	-0.107	0.000	0.000	0.000	0.000
229	A	237	HOH	0	-0.035	-0.036	28.199	-0.124	-0.124	0.000	0.000	0.000	0.000
230	A	238	HOH	0	-0.024	-0.029	23.763	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	HOH	0	-0.052	-0.039	18.121	-0.337	-0.337	0.000	0.000	0.000	0.000
232	A	240	HOH	0	-0.056	-0.037	29.370	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	241	HOH	0	0.037	0.034	30.616	-0.124	-0.124	0.000	0.000	0.000	0.000
234	A	242	HOH	0	0.042	0.020	28.350	-0.101	-0.101	0.000	0.000	0.000	0.000
235	A	244	HOH	0	-0.023	-0.014	6.624	-0.744	-0.744	0.000	0.000	0.000	0.000
236	A	245	HOH	0	-0.021	-0.009	27.647	0.087	0.087	0.000	0.000	0.000	0.000
237	A	246	HOH	0	-0.014	-0.020	22.111	-0.097	-0.097	0.000	0.000	0.000	0.000
238	A	248	HOH	0	-0.021	-0.020	24.551	-0.126	-0.126	0.000	0.000	0.000	0.000
239	A	249	HOH	0	-0.023	-0.013	36.265	0.001	0.001	0.000	0.000	0.000	0.000
240	A	250	HOH	0	-0.054	-0.035	28.057	0.142	0.142	0.000	0.000	0.000	0.000
241	A	251	HOH	0	-0.038	-0.034	33.293	-0.128	-0.128	0.000	0.000	0.000	0.000
242	A	252	HOH	0	-0.024	-0.015	31.891	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	253	HOH	0	-0.072	-0.047	23.098	0.062	0.062	0.000	0.000	0.000	0.000
244	A	256	HOH	0	0.045	0.023	37.284	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	257	HOH	0	-0.036	-0.025	26.844	0.132	0.132	0.000	0.000	0.000	0.000
246	A	259	HOH	0	0.034	0.021	20.103	0.337	0.337	0.000	0.000	0.000	0.000
247	A	260	HOH	0	-0.056	-0.049	35.521	0.025	0.025	0.000	0.000	0.000	0.000
248	A	263	HOH	0	0.061	0.045	29.067	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	264	HOH	0	-0.009	-0.022	24.178	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	266	HOH	0	-0.028	-0.021	22.015	-0.137	-0.137	0.000	0.000	0.000	0.000
251	A	267	HOH	0	-0.035	-0.020	33.556	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	268	HOH	0	-0.026	-0.018	29.407	0.034	0.034	0.000	0.000	0.000	0.000
253	A	269	HOH	0	-0.026	-0.028	27.552	0.135	0.135	0.000	0.000	0.000	0.000
254	A	270	HOH	0	-0.034	-0.038	21.660	-0.236	-0.236	0.000	0.000	0.000	0.000
255	A	271	HOH	0	-0.014	-0.014	24.634	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	272	HOH	0	-0.022	-0.027	27.468	-0.133	-0.133	0.000	0.000	0.000	0.000
257	A	273	HOH	0	0.040	0.029	30.707	0.085	0.085	0.000	0.000	0.000	0.000
258	A	274	HOH	0	-0.065	-0.047	23.106	0.108	0.108	0.000	0.000	0.000	0.000
259	A	275	HOH	0	-0.045	-0.058	32.947	0.001	0.001	0.000	0.000	0.000	0.000
260	A	276	HOH	0	-0.030	-0.022	32.466	0.084	0.084	0.000	0.000	0.000	0.000
261	A	277	HOH	0	-0.050	-0.043	24.135	0.159	0.159	0.000	0.000	0.000	0.000
262	A	280	HOH	0	0.038	0.027	34.500	0.111	0.111	0.000	0.000	0.000	0.000
263	A	281	HOH	0	-0.038	-0.026	16.965	0.107	0.107	0.000	0.000	0.000	0.000
264	A	282	HOH	0	-0.047	-0.023	31.729	0.108	0.108	0.000	0.000	0.000	0.000
265	A	283	HOH	0	0.020	-0.003	29.712	0.089	0.089	0.000	0.000	0.000	0.000
266	A	284	HOH	0	-0.013	-0.007	31.236	-0.089	-0.089	0.000	0.000	0.000	0.000
267	A	287	HOH	0	0.009	0.038	32.889	0.051	0.051	0.000	0.000	0.000	0.000
268	A	288	HOH	0	0.044	0.027	32.341	0.087	0.087	0.000	0.000	0.000	0.000
269	A	289	HOH	0	-0.002	0.010	36.014	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	290	HOH	0	-0.056	-0.038	34.853	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	292	HOH	0	-0.034	-0.026	23.901	0.012	0.012	0.000	0.000	0.000	0.000
272	A	294	HOH	0	-0.018	-0.011	15.287	-0.207	-0.207	0.000	0.000	0.000	0.000
273	A	295	HOH	0	0.027	0.030	17.910	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	296	HOH	0	-0.033	-0.030	33.714	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	297	HOH	0	0.007	0.002	15.651	-0.248	-0.248	0.000	0.000	0.000	0.000
276	A	299	HOH	0	-0.040	-0.023	34.190	0.034	0.034	0.000	0.000	0.000	0.000
277	A	300	HOH	0	-0.015	-0.011	29.149	0.132	0.132	0.000	0.000	0.000	0.000
278	A	301	HOH	0	0.028	0.019	10.628	0.775	0.775	0.000	0.000	0.000	0.000
279	A	302	HOH	0	0.018	-0.014	37.701	0.046	0.046	0.000	0.000	0.000	0.000
280	A	303	HOH	0	-0.036	-0.018	15.067	-0.307	-0.307	0.000	0.000	0.000	0.000
281	A	305	HOH	0	-0.045	-0.031	31.478	0.010	0.010	0.000	0.000	0.000	0.000
282	A	306	HOH	0	-0.053	-0.055	16.809	0.219	0.219	0.000	0.000	0.000	0.000
283	A	307	HOH	0	-0.016	-0.007	29.733	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	308	HOH	0	-0.007	-0.008	36.613	-0.079	-0.079	0.000	0.000	0.000	0.000
285	A	309	HOH	0	-0.051	-0.049	23.957	-0.223	-0.223	0.000	0.000	0.000	0.000
286	A	310	HOH	0	0.039	0.026	32.415	0.140	0.140	0.000	0.000	0.000	0.000
287	A	311	HOH	0	-0.043	-0.040	30.203	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	312	HOH	0	-0.034	-0.018	34.345	-0.055	-0.055	0.000	0.000	0.000	0.000

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