FMO DATABASE

FMODB ID: XNN5Q

Calculation Name: 4JLP-B-Xray25

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

ligand 3-letter code: ADP

PDB ID: 4JLP

Chain ID: B

ChEMBL ID:

UniProt ID: O66490

Base Structure: X-ray

Registration Date: 2018-07-25

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	229
LigandCharge	ADP=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2519172.147137
FMO2-HF: Nuclear repulsion	2434381.76488
FMO2-HF: Total energy	-84790.382257
FMO2-MP2: Total energy	-85037.994797

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-26.072	-21.723	27.052	-13.03	-18.374	-0.078

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.023

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	B	3	LEU	0	0.000	-0.003	2.674	-1.904	-0.079	3.150	-1.365	-3.610	0.009
4	B	4	VAL	0	0.021	0.019	4.670	-0.217	-0.185	-0.001	-0.009	-0.023	0.000
5	B	5	PHE	0	-0.026	-0.007	7.468	0.050	0.050	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.032	0.013	10.835	-0.093	-0.093	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.064	0.016	13.992	0.019	0.019	0.000	0.000	0.000	0.000
8	B	8	PRO	0	0.035	0.042	17.454	-0.002	-0.002	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.051	-0.033	20.090	0.027	0.027	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.046	0.003	21.342	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	11	ALA	0	0.007	0.005	18.133	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.010	0.001	18.428	0.005	0.005	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.865	0.944	14.081	-0.298	-0.298	0.000	0.000	0.000	0.000
14	B	14	GLY	0	0.083	0.045	14.049	0.050	0.050	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.072	-0.040	15.719	0.008	0.008	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.042	0.013	12.362	0.034	0.034	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.019	0.024	10.951	0.088	0.088	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.954	0.977	11.954	-0.237	-0.237	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.800	0.902	14.029	-0.299	-0.299	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.047	0.027	6.204	-0.132	-0.132	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.001	0.006	9.949	0.000	0.000	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.903	0.954	10.925	-0.255	-0.255	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.919	-0.969	12.735	0.195	0.195	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.886	0.941	7.971	-0.403	-0.403	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.010	0.026	8.277	-0.039	-0.039	0.000	0.000	0.000	0.000
26	B	26	PHE	0	-0.027	-0.013	3.061	-2.258	-0.987	0.717	-0.462	-1.527	0.004
27	B	27	VAL	0	0.014	-0.002	7.270	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.080	-0.062	9.023	0.024	0.024	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.024	0.014	10.657	-0.045	-0.045	0.000	0.000	0.000	0.000
30	B	30	SER	0	0.031	0.031	12.882	0.013	0.013	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.048	0.007	15.533	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.029	-0.009	17.950	-0.020	-0.020	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.868	-0.945	18.651	0.211	0.211	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.023	0.019	16.344	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	35	LEU	0	0.011	-0.007	20.780	-0.015	-0.015	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.865	0.917	21.159	-0.192	-0.192	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.818	-0.875	23.498	0.111	0.111	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.021	-0.007	24.981	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	VAL	0	-0.024	-0.025	26.608	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.026	-0.002	28.794	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.816	0.886	27.458	-0.111	-0.111	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.021	0.013	30.400	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.021	0.003	27.305	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.016	-0.011	29.836	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.048	0.037	23.783	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.046	0.017	28.224	0.001	0.001	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.888	0.930	29.261	-0.076	-0.076	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.964	1.006	30.082	-0.087	-0.087	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.026	0.002	26.911	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LYS	1	0.899	0.945	28.876	-0.082	-0.082	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.904	-0.960	31.040	0.085	0.085	0.000	0.000	0.000	0.000
52	B	52	TYR	0	0.020	0.016	28.720	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.018	-0.014	24.781	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.898	-0.936	28.405	0.091	0.091	0.000	0.000	0.000	0.000
55	B	55	ARG	1	0.917	0.965	31.404	-0.085	-0.085	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.036	-0.020	28.057	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.966	-0.985	27.790	0.096	0.096	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.045	-0.029	22.572	0.007	0.007	0.000	0.000	0.000	0.000
59	B	59	VAL	0	-0.002	-0.001	24.344	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	60	PRO	0	-0.015	-0.010	24.929	0.005	0.005	0.000	0.000	0.000	0.000
61	B	61	ASP	-1	-0.752	-0.887	23.199	0.141	0.141	0.000	0.000	0.000	0.000
62	B	62	ASP	-1	-0.894	-0.935	22.965	0.119	0.119	0.000	0.000	0.000	0.000
63	B	63	LEU	0	-0.070	-0.039	24.109	0.004	0.004	0.000	0.000	0.000	0.000
64	B	64	ILE	0	-0.021	-0.009	19.058	0.007	0.007	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.021	0.001	19.076	0.015	0.015	0.000	0.000	0.000	0.000
66	B	66	ALA	0	0.048	0.034	19.121	0.013	0.013	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.003	0.003	18.988	0.008	0.008	0.000	0.000	0.000	0.000
68	B	68	ILE	0	-0.045	-0.037	13.995	0.014	0.014	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.953	-0.993	15.235	0.210	0.210	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-1.028	-1.000	16.735	0.164	0.164	0.000	0.000	0.000	0.000
71	B	71	VAL	0	-0.062	-0.036	14.321	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.029	-0.005	7.412	-0.025	-0.025	0.000	0.000	0.000	0.000
73	B	73	PRO	0	-0.009	0.008	8.205	-0.029	-0.029	0.000	0.000	0.000	0.000
74	B	74	LYS	1	0.911	0.936	9.701	-0.141	-0.141	0.000	0.000	0.000	0.000
75	B	75	HIS	0	0.016	0.009	7.588	0.132	0.132	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.029	0.015	5.811	-0.060	-0.060	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.034	0.035	1.816	-3.220	-9.227	14.989	-5.072	-3.909	-0.028
78	B	78	VAL	0	0.009	0.011	3.401	0.554	1.154	0.011	-0.161	-0.451	0.000
79	B	79	ILE	0	-0.019	0.000	4.966	-0.199	-0.216	-0.001	-0.017	0.035	0.000
80	B	80	PHE	0	0.021	0.006	7.361	-0.069	-0.069	0.000	0.000	0.000	0.000
81	B	81	ASP	-1	-0.824	-0.912	9.952	0.468	0.468	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.014	-0.016	12.725	-0.044	-0.044	0.000	0.000	0.000	0.000
83	B	83	PHE	0	0.000	0.020	13.183	-0.036	-0.036	0.000	0.000	0.000	0.000
84	B	84	PRO	0	0.080	0.043	12.716	0.033	0.033	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.845	0.892	15.673	-0.202	-0.202	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.037	0.026	18.837	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.082	0.026	19.154	0.011	0.011	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.951	0.986	19.901	-0.099	-0.099	0.000	0.000	0.000	0.000
89	B	89	GLN	0	-0.006	-0.004	17.773	0.021	0.021	0.000	0.000	0.000	0.000
90	B	90	ALA	0	-0.002	-0.004	15.483	0.014	0.014	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.899	-0.950	15.727	0.114	0.114	0.000	0.000	0.000	0.000
92	B	92	ALA	0	0.039	0.016	17.364	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.045	-0.015	10.662	0.017	0.017	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.828	-0.912	12.691	0.191	0.191	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.945	-0.958	13.726	0.155	0.155	0.000	0.000	0.000	0.000
96	B	96	MET	0	-0.057	-0.032	12.190	0.007	0.007	0.000	0.000	0.000	0.000
97	B	97	LEU	0	-0.042	-0.038	8.148	0.042	0.042	0.000	0.000	0.000	0.000
98	B	98	GLU	-1	-0.870	-0.915	11.405	0.213	0.213	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.887	0.940	13.247	-0.176	-0.176	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.854	0.935	11.170	-0.402	-0.402	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.007	0.013	10.929	0.105	0.105	0.000	0.000	0.000	0.000
102	B	102	LEU	0	-0.078	-0.038	5.787	0.231	0.231	0.000	0.000	0.000	0.000
103	B	103	LYS	1	1.009	0.997	6.357	0.124	0.124	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.008	0.001	5.532	0.029	0.029	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.870	-0.924	2.323	-5.906	-3.374	3.636	-3.063	-3.105	-0.032
106	B	106	HIS	0	0.031	0.011	2.990	-0.948	0.129	0.620	-0.288	-1.410	0.003
107	B	107	VAL	0	-0.012	-0.003	6.255	0.058	0.058	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.010	0.009	6.658	-0.062	-0.062	0.000	0.000	0.000	0.000
109	B	109	LEU	0	0.002	-0.006	10.456	-0.057	-0.057	0.000	0.000	0.000	0.000
110	B	110	PHE	0	-0.043	-0.036	11.642	-0.021	-0.021	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.864	-0.864	16.114	0.128	0.128	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.024	-0.023	19.357	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	PRO	0	0.090	0.044	22.363	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.799	-0.917	25.938	0.131	0.131	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.952	-0.975	27.413	0.088	0.088	0.000	0.000	0.000	0.000
116	B	116	VAL	0	0.032	0.017	24.896	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	VAL	0	-0.029	-0.014	22.527	0.005	0.005	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.027	0.009	25.346	0.002	0.002	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.892	-0.935	28.689	0.098	0.098	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.808	0.908	20.801	-0.205	-0.205	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.039	-0.034	24.138	0.004	0.004	0.000	0.000	0.000	0.000
122	B	122	SER	0	0.018	0.019	27.185	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.011	0.009	29.790	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.805	0.884	22.073	-0.176	-0.176	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.814	0.901	27.860	-0.111	-0.111	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.013	0.000	25.099	0.010	0.010	0.000	0.000	0.000	0.000
127	B	127	ASN	0	0.099	0.052	27.989	-0.013	-0.013	0.000	0.000	0.000	0.000
128	B	128	PRO	0	-0.077	-0.040	28.591	0.007	0.007	0.000	0.000	0.000	0.000
129	B	129	GLU	-1	-0.877	-0.934	30.319	0.080	0.080	0.000	0.000	0.000	0.000
130	B	130	THR	0	-0.017	-0.009	26.411	0.001	0.001	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.004	0.001	24.707	0.009	0.009	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.990	-0.990	23.857	0.152	0.152	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.053	-0.043	21.862	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	134	TYR	0	0.030	0.017	24.507	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	HIS	0	-0.049	-0.033	26.472	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.031	-0.018	28.333	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.951	0.988	30.679	-0.094	-0.094	0.000	0.000	0.000	0.000
138	B	138	TYR	0	-0.025	-0.032	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	139	ASN	0	-0.018	-0.008	24.406	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.044	0.030	27.714	0.005	0.005	0.000	0.000	0.000	0.000
141	B	141	PRO	0	-0.013	0.010	30.624	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	PRO	0	0.031	0.009	30.680	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	143	PRO	0	0.049	0.015	33.818	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	GLY	0	-0.012	-0.006	37.444	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	145	VAL	0	-0.026	0.001	31.726	0.000	0.000	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.938	0.976	35.036	-0.072	-0.072	0.000	0.000	0.000	0.000
147	B	147	VAL	0	0.033	0.022	31.115	0.005	0.005	0.000	0.000	0.000	0.000
148	B	148	ILE	0	-0.077	-0.053	31.216	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	149	GLN	0	0.013	0.000	31.318	0.002	0.002	0.000	0.000	0.000	0.000
150	B	150	LYS	1	0.933	0.964	27.682	-0.120	-0.120	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.742	-0.878	30.876	0.084	0.084	0.000	0.000	0.000	0.000
152	B	152	ASP	-1	-0.887	-0.946	26.777	0.132	0.132	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.857	-0.893	27.071	0.151	0.151	0.000	0.000	0.000	0.000
154	B	154	LYS	1	0.834	0.907	29.823	-0.088	-0.088	0.000	0.000	0.000	0.000
155	B	155	PRO	0	0.018	-0.009	32.770	0.003	0.003	0.000	0.000	0.000	0.000
156	B	156	GLU	-1	-0.917	-0.944	33.939	0.080	0.080	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.056	0.031	29.360	0.003	0.003	0.000	0.000	0.000	0.000
158	B	158	ILE	0	-0.022	-0.005	29.018	0.008	0.008	0.000	0.000	0.000	0.000
159	B	159	LYS	1	0.862	0.917	29.322	-0.074	-0.074	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.992	1.013	30.114	-0.091	-0.091	0.000	0.000	0.000	0.000
161	B	161	ARG	1	0.951	0.973	22.456	-0.157	-0.157	0.000	0.000	0.000	0.000
162	B	162	LEU	0	-0.037	-0.020	25.287	0.010	0.010	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.868	-0.916	26.922	0.090	0.090	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.014	0.011	24.608	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	TYR	0	-0.014	-0.010	19.074	0.011	0.011	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.897	0.935	23.519	-0.107	-0.107	0.000	0.000	0.000	0.000
167	B	167	GLU	-1	-0.900	-0.931	25.798	0.090	0.090	0.000	0.000	0.000	0.000
168	B	168	GLN	0	-0.027	-0.022	24.123	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.085	-0.054	18.650	0.006	0.006	0.000	0.000	0.000	0.000
170	B	170	ALA	0	0.011	0.008	19.679	0.013	0.013	0.000	0.000	0.000	0.000
171	B	171	PRO	0	0.053	0.030	20.828	0.004	0.004	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.019	-0.020	16.131	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.007	0.001	16.608	0.014	0.014	0.000	0.000	0.000	0.000
174	B	174	GLU	-1	-0.649	-0.709	17.388	0.087	0.087	0.000	0.000	0.000	0.000
175	B	175	TYR	0	-0.108	-0.054	15.146	-0.017	-0.017	0.000	0.000	0.000	0.000
176	B	176	TYR	0	0.058	0.000	12.330	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	177	LYS	1	0.914	0.955	14.252	-0.129	-0.129	0.000	0.000	0.000	0.000
178	B	178	LYS	1	0.908	0.958	16.512	-0.096	-0.096	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.876	0.955	13.089	-0.115	-0.115	0.000	0.000	0.000	0.000
180	B	180	GLY	0	0.008	0.021	13.372	-0.035	-0.035	0.000	0.000	0.000	0.000
181	B	181	ILE	0	-0.036	-0.016	8.674	-0.034	-0.034	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.028	0.008	9.715	0.149	0.149	0.000	0.000	0.000	0.000
183	B	183	ARG	1	0.938	0.987	7.387	-0.321	-0.321	0.000	0.000	0.000	0.000
184	B	184	ILE	0	0.014	0.017	12.135	0.083	0.083	0.000	0.000	0.000	0.000
185	B	185	ILE	0	0.005	0.009	11.776	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.763	-0.853	14.874	0.151	0.151	0.000	0.000	0.000	0.000
187	B	187	ALA	0	-0.027	-0.018	17.153	0.009	0.009	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.064	-0.073	18.544	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.921	0.978	19.072	-0.160	-0.160	0.000	0.000	0.000	0.000
190	B	190	PRO	0	0.023	0.005	21.186	0.017	0.017	0.000	0.000	0.000	0.000
191	B	191	VAL	0	0.019	-0.003	18.045	0.020	0.020	0.000	0.000	0.000	0.000
192	B	192	GLU	-1	-0.809	-0.897	17.405	0.228	0.228	0.000	0.000	0.000	0.000
193	B	193	GLU	-1	-0.841	-0.944	17.031	0.159	0.159	0.000	0.000	0.000	0.000
194	B	194	VAL	0	-0.067	-0.017	14.533	0.023	0.023	0.000	0.000	0.000	0.000
195	B	195	TYR	0	0.009	-0.001	11.361	0.125	0.125	0.000	0.000	0.000	0.000
196	B	196	ARG	1	0.913	0.948	12.020	-0.014	-0.014	0.000	0.000	0.000	0.000
197	B	197	GLN	0	0.041	0.023	11.905	-0.022	-0.022	0.000	0.000	0.000	0.000
198	B	198	VAL	0	-0.021	-0.008	8.192	0.061	0.061	0.000	0.000	0.000	0.000
199	B	199	LEU	0	-0.082	-0.060	7.670	0.360	0.360	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.939	-0.956	7.068	-0.108	-0.108	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.059	-0.027	6.067	-0.227	-0.227	0.000	0.000	0.000	0.000
202	B	202	ILE	0	-0.108	-0.061	2.805	-0.447	0.173	2.207	-0.726	-2.100	-0.001
203	B	203	GLY	-1	-0.919	-0.932	2.351	-11.684	-9.268	1.724	-1.867	-2.274	-0.033
204	B	301	ADP	-3	-2.589	-2.640	37.066	0.075	0.075	0.000	0.000	0.000	0.000
205	B	302	ADP	-3	-2.729	-2.785	36.392	0.072	0.072	0.000	0.000	0.000	0.000
206	A	402	HOH	0	-0.174	-0.134	22.813	0.003	0.003	0.000	0.000	0.000	0.000
207	A	464	HOH	0	-0.050	-0.048	14.225	0.001	0.001	0.000	0.000	0.000	0.000
208	A	500	HOH	0	-0.074	-0.102	23.028	0.001	0.001	0.000	0.000	0.000	0.000
209	A	528	HOH	0	-0.001	-0.013	23.907	0.003	0.003	0.000	0.000	0.000	0.000
210	A	733	HOH	0	-0.079	-0.101	22.016	0.001	0.001	0.000	0.000	0.000	0.000
211	B	401	HOH	0	-0.089	-0.067	35.099	0.000	0.000	0.000	0.000	0.000	0.000
212	B	404	HOH	0	-0.026	-0.032	43.816	0.000	0.000	0.000	0.000	0.000	0.000
213	B	405	HOH	0	-0.064	-0.038	35.684	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	406	HOH	0	-0.066	-0.050	36.890	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	411	HOH	0	-0.027	-0.016	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	431	HOH	0	0.014	-0.012	36.597	0.002	0.002	0.000	0.000	0.000	0.000
217	B	445	HOH	0	-0.083	-0.059	36.158	0.002	0.002	0.000	0.000	0.000	0.000
218	B	447	HOH	0	-0.020	-0.025	35.474	0.000	0.000	0.000	0.000	0.000	0.000
219	B	452	HOH	0	-0.038	-0.032	41.144	0.000	0.000	0.000	0.000	0.000	0.000
220	B	453	HOH	0	-0.088	-0.086	35.500	0.000	0.000	0.000	0.000	0.000	0.000
221	B	460	HOH	0	0.037	0.028	18.710	-0.007	-0.007	0.000	0.000	0.000	0.000
222	B	477	HOH	0	-0.080	-0.071	40.976	0.000	0.000	0.000	0.000	0.000	0.000
223	B	506	HOH	0	-0.097	-0.084	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	511	HOH	0	0.000	-0.013	24.201	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	583	HOH	0	0.047	0.032	22.694	0.002	0.002	0.000	0.000	0.000	0.000
226	B	597	HOH	0	-0.015	-0.009	23.219	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	645	HOH	0	-0.019	-0.032	14.415	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	763	HOH	0	-0.041	-0.020	38.756	0.001	0.001	0.000	0.000	0.000	0.000
229	B	767	HOH	0	0.024	0.015	35.129	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)