FMO DATABASE

FMODB ID: XRYQ8

Calculation Name: 1J2W-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJ28

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	325
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2783228.414659
FMO2-HF: Nuclear repulsion	2696182.841441
FMO2-HF: Total energy	-87045.573219
FMO2-MP2: Total energy	-87298.996922

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:MET)

Summations of interaction energy for fragment #1(A: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.
-12.973	-5.321	7.274	-7.154	-7.772	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.012

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	-0.021	-0.020	3.230	-1.463	0.669	0.005	-0.927	-1.210	0.002
4	A	4	ALA	0	0.026	0.025	3.334	0.680	1.235	0.025	-0.150	-0.430	0.000
5	A	5	ALA	0	0.012	0.003	4.876	0.794	0.885	-0.001	-0.008	-0.082	0.000
6	A	6	HIS	0	-0.040	-0.017	7.718	0.439	0.439	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.029	-0.013	6.068	0.279	0.279	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.729	-0.831	9.743	-0.687	-0.687	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.040	-0.010	10.674	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.040	-0.034	12.274	0.109	0.109	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.005	0.007	15.726	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.015	-0.029	18.511	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.822	0.925	21.752	0.273	0.273	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.081	0.027	23.767	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.005	0.007	26.920	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.005	0.017	22.849	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.037	0.015	24.539	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.051	0.008	23.909	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.909	-0.944	23.212	-0.188	-0.188	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.731	-0.839	20.705	-0.264	-0.264	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.014	0.004	19.212	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.035	-0.015	18.919	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.993	1.011	14.823	0.324	0.324	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.006	-0.001	14.870	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.001	-0.012	14.000	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.934	-0.964	14.380	-0.333	-0.333	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.721	-0.828	10.892	-0.619	-0.619	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.017	-0.012	9.810	-0.165	-0.165	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.043	-0.009	9.860	-0.172	-0.172	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.815	-0.880	8.764	-0.383	-0.383	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.018	-0.008	5.014	0.098	0.098	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.056	0.058	4.942	-0.932	-0.866	-0.001	-0.003	-0.062	0.000
33	A	33	PHE	0	-0.041	-0.009	5.492	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.010	0.023	8.323	0.276	0.276	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.058	0.030	10.874	0.180	0.180	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.025	0.012	12.536	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.063	-0.028	15.066	0.077	0.077	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.025	0.015	17.727	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.067	0.025	20.470	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.088	0.058	24.231	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.007	0.001	26.513	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.011	-0.019	23.861	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.003	0.015	23.604	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.006	0.005	24.786	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.005	0.004	21.278	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.020	0.004	19.543	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.826	0.932	20.162	0.339	0.339	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.006	0.003	23.661	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.868	0.954	20.857	0.250	0.250	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.054	-0.049	18.385	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.002	0.004	20.643	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.011	-0.008	19.508	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.028	-0.008	16.503	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.012	0.019	11.733	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.003	0.017	12.534	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.903	0.946	13.911	0.718	0.718	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.023	16.427	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.010	-0.005	17.126	0.034	0.034	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.013	-0.007	19.752	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.040	-0.017	22.332	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.006	0.007	24.745	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.009	0.003	28.374	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.017	0.019	23.457	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.003	-0.018	26.989	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.061	0.002	28.595	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.065	0.060	31.807	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.027	-0.009	32.785	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.035	-0.005	33.740	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.719	-0.832	36.932	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.952	0.974	36.769	0.105	0.105	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.854	-0.935	36.922	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.017	-0.009	35.433	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.747	0.849	32.481	0.159	0.159	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.031	0.020	32.710	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.003	33.947	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.791	-0.868	30.386	-0.203	-0.203	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.030	0.007	29.369	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.055	0.024	29.781	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.044	-0.016	31.786	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.018	0.009	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.014	-0.003	27.050	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.009	0.025	28.119	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.919	0.954	28.851	0.176	0.176	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.046	0.017	25.422	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.010	0.001	23.034	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.783	-0.871	19.948	-0.384	-0.384	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.751	-0.879	18.516	-0.521	-0.521	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.005	0.004	22.184	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.713	-0.866	20.192	-0.425	-0.425	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.009	0.010	23.689	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.016	0.009	26.990	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.004	0.018	28.830	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.032	0.024	31.824	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.037	-0.006	30.825	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.005	0.003	34.937	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.858	0.915	38.368	0.107	0.107	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.026	0.018	35.096	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.903	0.966	37.073	0.109	0.109	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.037	-0.025	38.659	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.016	0.018	40.115	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.823	-0.914	40.798	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.015	-0.023	37.199	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.851	-0.918	38.729	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.052	-0.036	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.030	-0.015	34.740	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.871	-0.926	35.392	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.030	0.017	36.384	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.729	-0.862	34.258	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.055	-0.019	30.816	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.903	0.964	32.967	0.135	0.135	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.003	0.006	35.397	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.009	-0.001	29.988	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.752	0.860	27.471	0.216	0.216	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.935	-0.972	32.074	-0.131	-0.131	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.028	33.465	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.076	-0.036	28.544	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.040	0.030	29.616	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.007	-0.009	28.206	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.009	0.028	25.264	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.009	0.016	20.533	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.009	-0.018	23.601	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.776	0.887	17.905	0.484	0.484	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.029	0.009	23.799	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.050	-0.040	23.460	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.017	-0.008	25.887	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.713	-0.807	26.531	-0.216	-0.216	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.002	-0.029	25.515	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.007	0.018	27.878	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.059	-0.007	29.175	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.014	-0.010	31.259	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.040	0.026	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.006	31.187	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.873	-0.942	32.494	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.840	-0.918	35.013	-0.111	-0.111	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.017	-0.002	28.488	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.008	-0.002	31.467	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.970	0.985	32.639	0.098	0.098	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.001	0.005	31.786	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.001	-0.001	29.285	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.760	-0.835	30.575	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.015	0.004	33.347	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.032	0.008	29.561	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.033	-0.010	28.610	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.919	0.973	31.012	0.112	0.112	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.062	0.039	33.685	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.024	-0.018	31.480	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.040	-0.010	27.001	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.735	-0.831	23.719	-0.257	-0.257	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.045	-0.034	17.625	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.022	0.025	22.938	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.812	0.898	19.514	0.370	0.370	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.011	0.017	20.918	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.024	-0.001	21.883	0.039	0.039	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.015	-0.020	22.234	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.066	-0.035	21.975	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.087	-0.051	22.767	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.058	0.050	26.128	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.058	-0.029	27.750	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.782	0.883	24.789	0.195	0.195	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.026	0.014	21.431	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.034	-0.014	18.834	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.051	0.049	20.555	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.038	-0.003	17.428	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.906	-0.958	21.009	-0.147	-0.147	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.732	-0.832	22.959	-0.200	-0.200	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.009	-0.005	18.657	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.028	0.024	21.849	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.042	-0.015	23.684	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.021	0.004	23.513	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.011	0.029	21.398	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.906	0.973	24.557	0.134	0.134	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.021	0.026	27.852	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.059	0.029	26.099	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.105	-0.052	28.066	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.018	-0.009	25.546	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.768	0.863	26.632	0.136	0.136	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.036	0.025	25.080	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.008	0.037	18.379	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.016	0.008	19.931	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.722	0.843	16.001	0.498	0.498	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.016	0.012	16.130	0.050	0.050	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.010	-0.017	16.229	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.023	17.627	0.048	0.048	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.020	0.003	18.370	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.030	0.000	11.976	0.015	0.015	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.864	0.891	13.458	0.408	0.408	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.783	-0.851	10.663	-0.397	-0.397	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.996	0.985	4.419	-0.462	-0.400	-0.001	-0.002	-0.059	0.000
189	A	189	GLU	-1	-0.830	-0.923	8.226	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.056	-0.061	11.242	0.030	0.030	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.006	-0.004	8.917	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.016	0.008	7.413	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.867	0.949	10.748	0.266	0.266	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.002	-0.003	13.770	0.042	0.042	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.008	0.009	9.622	0.022	0.022	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.950	0.992	13.856	0.090	0.090	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.054	-0.026	15.776	0.035	0.035	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.024	0.022	17.327	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.028	-0.002	15.739	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.009	-0.011	14.772	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.804	0.889	13.032	0.578	0.578	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.019	-0.001	9.820	0.109	0.109	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.018	0.007	12.840	-0.066	-0.066	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.005	-0.024	11.017	0.081	0.081	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.046	0.060	13.276	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.028	0.009	11.992	0.064	0.064	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.079	0.038	8.306	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.014	0.006	6.728	-0.380	-0.380	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.010	-0.005	7.282	-0.146	-0.146	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.080	-0.028	6.537	0.037	0.037	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.037	-0.015	2.149	-1.998	-0.868	2.606	-1.976	-1.760	-0.002
212	A	212	ALA	0	0.002	0.013	2.908	-3.411	-1.667	0.159	-0.905	-0.998	-0.010
213	A	0	NME	0	-0.021	-0.004	5.646	0.117	0.117	0.000	0.000	0.000	0.000
214	A	221	HOH	0	-0.048	-0.038	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	222	HOH	0	-0.043	-0.030	31.330	0.005	0.005	0.000	0.000	0.000	0.000
216	A	223	HOH	0	-0.020	-0.018	29.197	0.006	0.006	0.000	0.000	0.000	0.000
217	A	224	HOH	0	-0.059	-0.038	26.616	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	225	HOH	0	-0.022	-0.010	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	226	HOH	0	0.006	0.000	27.994	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	HOH	0	-0.010	-0.020	34.429	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	HOH	0	-0.011	-0.009	39.006	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	HOH	0	-0.002	-0.009	30.637	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	HOH	0	-0.031	-0.017	30.676	0.004	0.004	0.000	0.000	0.000	0.000
224	A	231	HOH	0	-0.047	-0.025	12.844	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	HOH	0	-0.019	-0.023	26.323	0.008	0.008	0.000	0.000	0.000	0.000
226	A	233	HOH	0	-0.001	-0.004	25.039	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	234	HOH	0	-0.006	0.009	36.598	0.004	0.004	0.000	0.000	0.000	0.000
228	A	235	HOH	0	-0.024	-0.036	30.684	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	HOH	0	0.002	-0.002	32.383	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	HOH	0	-0.074	-0.048	44.772	0.001	0.001	0.000	0.000	0.000	0.000
231	A	238	HOH	0	-0.051	-0.031	27.562	0.005	0.005	0.000	0.000	0.000	0.000
232	A	239	HOH	0	0.008	0.006	18.795	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	240	HOH	0	-0.002	-0.005	28.319	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	HOH	0	-0.036	-0.023	25.673	0.001	0.001	0.000	0.000	0.000	0.000
235	A	243	HOH	0	0.015	0.011	19.022	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	244	HOH	0	-0.034	-0.015	29.186	0.003	0.003	0.000	0.000	0.000	0.000
237	A	245	HOH	0	-0.034	-0.020	29.116	0.006	0.006	0.000	0.000	0.000	0.000
238	A	246	HOH	0	-0.038	-0.026	36.493	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	HOH	0	-0.017	-0.023	16.722	0.001	0.001	0.000	0.000	0.000	0.000
240	A	248	HOH	0	-0.010	-0.015	17.619	0.010	0.010	0.000	0.000	0.000	0.000
241	A	249	HOH	0	-0.014	-0.016	15.408	0.029	0.029	0.000	0.000	0.000	0.000
242	A	250	HOH	0	-0.019	-0.027	11.759	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	251	HOH	0	-0.027	-0.020	43.689	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	HOH	0	-0.002	-0.019	24.244	0.005	0.005	0.000	0.000	0.000	0.000
245	A	253	HOH	0	-0.043	-0.038	28.206	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	HOH	0	0.020	0.014	18.197	0.008	0.008	0.000	0.000	0.000	0.000
247	A	255	HOH	0	-0.052	-0.047	23.136	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	256	HOH	0	0.012	0.012	24.892	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	257	HOH	0	0.041	0.028	26.712	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	259	HOH	0	-0.062	-0.043	17.227	0.013	0.013	0.000	0.000	0.000	0.000
251	A	260	HOH	0	0.002	-0.004	40.822	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	261	HOH	0	-0.006	-0.006	22.897	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	262	HOH	0	0.002	-0.007	21.028	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	263	HOH	0	0.022	0.018	14.835	0.007	0.007	0.000	0.000	0.000	0.000
255	A	264	HOH	0	0.024	0.017	22.405	0.002	0.002	0.000	0.000	0.000	0.000
256	A	265	HOH	0	0.013	0.019	25.358	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	HOH	0	-0.070	-0.060	18.881	0.001	0.001	0.000	0.000	0.000	0.000
258	A	267	HOH	0	-0.020	-0.015	38.193	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	268	HOH	0	-0.027	-0.018	31.153	0.004	0.004	0.000	0.000	0.000	0.000
260	A	269	HOH	0	-0.048	-0.035	13.224	0.002	0.002	0.000	0.000	0.000	0.000
261	A	270	HOH	0	-0.033	-0.058	11.124	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	271	HOH	0	0.038	0.029	42.311	0.001	0.001	0.000	0.000	0.000	0.000
263	A	272	HOH	0	-0.041	-0.031	26.797	0.007	0.007	0.000	0.000	0.000	0.000
264	A	273	HOH	0	-0.034	-0.026	5.867	-0.182	-0.182	0.000	0.000	0.000	0.000
265	A	274	HOH	0	-0.020	-0.027	2.426	-2.071	-0.684	1.331	-1.287	-1.432	-0.013
266	A	275	HOH	0	-0.035	-0.025	38.869	0.003	0.003	0.000	0.000	0.000	0.000
267	A	276	HOH	0	-0.025	-0.022	13.265	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	277	HOH	0	-0.029	-0.023	29.871	0.004	0.004	0.000	0.000	0.000	0.000
269	A	278	HOH	0	-0.013	-0.011	27.473	0.005	0.005	0.000	0.000	0.000	0.000
270	A	279	HOH	0	-0.040	-0.031	15.414	0.001	0.001	0.000	0.000	0.000	0.000
271	A	280	HOH	0	0.060	0.042	19.214	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	281	HOH	0	0.008	0.008	18.029	0.024	0.024	0.000	0.000	0.000	0.000
273	A	282	HOH	0	0.004	0.007	10.268	0.055	0.055	0.000	0.000	0.000	0.000
274	A	283	HOH	0	-0.045	-0.034	8.151	0.071	0.071	0.000	0.000	0.000	0.000
275	A	284	HOH	0	-0.030	-0.023	36.254	0.003	0.003	0.000	0.000	0.000	0.000
276	A	285	HOH	0	0.034	0.019	22.217	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	HOH	0	-0.019	-0.012	40.917	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	HOH	0	0.033	0.026	19.353	0.003	0.003	0.000	0.000	0.000	0.000
279	A	289	HOH	0	0.027	0.020	18.526	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	290	HOH	0	-0.057	-0.039	24.142	0.006	0.006	0.000	0.000	0.000	0.000
281	A	291	HOH	0	-0.010	-0.001	43.322	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	293	HOH	0	-0.012	0.003	13.207	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	294	HOH	0	-0.050	-0.045	34.320	0.002	0.002	0.000	0.000	0.000	0.000
284	A	296	HOH	0	0.010	-0.020	26.516	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	298	HOH	0	0.030	0.020	22.104	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	300	HOH	0	-0.007	-0.012	25.405	0.001	0.001	0.000	0.000	0.000	0.000
287	A	301	HOH	0	0.010	-0.015	10.366	0.063	0.063	0.000	0.000	0.000	0.000
288	A	302	HOH	0	-0.042	-0.030	30.731	0.005	0.005	0.000	0.000	0.000	0.000
289	A	303	HOH	0	-0.030	-0.013	39.982	0.000	0.000	0.000	0.000	0.000	0.000
290	A	305	HOH	0	-0.021	-0.019	39.344	0.001	0.001	0.000	0.000	0.000	0.000
291	A	306	HOH	0	-0.024	-0.016	32.393	0.002	0.002	0.000	0.000	0.000	0.000
292	A	307	HOH	0	0.014	0.016	15.097	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	308	HOH	0	-0.025	-0.013	31.160	0.001	0.001	0.000	0.000	0.000	0.000
294	A	309	HOH	0	-0.036	-0.019	24.937	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	310	HOH	0	-0.023	-0.018	12.181	0.034	0.034	0.000	0.000	0.000	0.000
296	A	311	HOH	0	0.005	0.005	20.038	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	312	HOH	0	-0.013	-0.017	25.366	0.005	0.005	0.000	0.000	0.000	0.000
298	A	314	HOH	0	-0.011	-0.024	2.191	-4.483	-4.187	3.152	-1.833	-1.615	-0.027
299	A	315	HOH	0	-0.007	-0.009	26.685	0.003	0.003	0.000	0.000	0.000	0.000
300	A	316	HOH	0	-0.022	-0.015	35.797	0.003	0.003	0.000	0.000	0.000	0.000
301	A	317	HOH	0	-0.053	-0.036	23.271	0.000	0.000	0.000	0.000	0.000	0.000
302	A	318	HOH	0	-0.026	-0.019	17.352	0.014	0.014	0.000	0.000	0.000	0.000
303	A	319	HOH	0	-0.065	-0.047	9.638	0.005	0.005	0.000	0.000	0.000	0.000
304	A	320	HOH	0	-0.039	-0.024	5.083	-0.104	-0.076	-0.001	-0.001	-0.026	0.000
305	A	321	HOH	0	-0.037	-0.036	36.756	0.002	0.002	0.000	0.000	0.000	0.000
306	A	322	HOH	0	-0.065	-0.044	19.808	0.008	0.008	0.000	0.000	0.000	0.000
307	A	323	HOH	0	-0.046	-0.038	19.387	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	326	HOH	0	-0.036	-0.026	36.640	0.001	0.001	0.000	0.000	0.000	0.000
309	A	332	HOH	0	0.003	0.002	4.081	0.384	0.545	0.000	-0.062	-0.098	0.000
310	A	337	HOH	0	-0.053	-0.043	25.128	0.004	0.004	0.000	0.000	0.000	0.000
311	A	338	HOH	0	0.006	0.008	30.095	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	339	HOH	0	-0.028	-0.030	21.700	0.006	0.006	0.000	0.000	0.000	0.000
313	A	341	HOH	0	-0.036	-0.030	12.705	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	345	HOH	0	-0.029	-0.017	11.129	0.039	0.039	0.000	0.000	0.000	0.000
315	A	346	HOH	0	0.027	0.022	28.309	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	347	HOH	0	-0.049	-0.043	29.085	0.005	0.005	0.000	0.000	0.000	0.000
317	A	348	HOH	0	-0.072	-0.042	39.411	0.000	0.000	0.000	0.000	0.000	0.000
318	A	350	HOH	0	-0.046	-0.032	44.265	0.000	0.000	0.000	0.000	0.000	0.000
319	A	351	HOH	0	-0.012	-0.012	8.365	-0.006	-0.006	0.000	0.000	0.000	0.000
320	B	224	HOH	0	0.037	0.024	29.225	0.001	0.001	0.000	0.000	0.000	0.000
321	C	221	HOH	0	0.031	0.018	32.212	0.001	0.001	0.000	0.000	0.000	0.000
322	C	222	HOH	0	-0.032	-0.019	29.500	0.004	0.004	0.000	0.000	0.000	0.000
323	C	223	HOH	0	0.036	0.020	39.103	-0.003	-0.003	0.000	0.000	0.000	0.000
324	C	224	HOH	0	-0.014	0.003	28.318	0.001	0.001	0.000	0.000	0.000	0.000
325	C	227	HOH	0	-0.041	-0.032	28.371	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:1:MET)