FMO DATABASE

FMODB ID: P8JRY

Calculation Name: 3R6D-A-Xray13

Preferred Name:

Target Type:

Ligand Name: n-methyl-lysine

ligand 3-letter code: MLZ

PDB ID: 3R6D

Chain ID: A

ChEMBL ID:

UniProt ID: D1BQI7

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	221
LigandCharge	MLZ=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2705595.505809
FMO2-HF: Nuclear repulsion	2619478.191113
FMO2-HF: Total energy	-86117.314697
FMO2-MP2: Total energy	-86371.360775

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-107.191	-104.966	0.009	-0.752	-1.483	-0.004

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.904

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	0	ALA	0	0.080	0.054	3.567	2.052	3.455	0.003	-0.542	-0.864	-0.003
4	A	1	MET	0	-0.070	-0.024	5.731	1.937	1.937	0.000	0.000	0.000	0.000
5	A	2	TYR	0	-0.038	-0.046	8.814	3.789	3.789	0.000	0.000	0.000	0.000
6	A	3	MLZ	1	0.939	0.976	8.886	19.149	19.149	0.000	0.000	0.000	0.000
7	A	4	TYR	0	-0.019	-0.008	10.616	0.047	0.047	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.033	0.028	13.102	0.422	0.422	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.014	-0.023	15.448	0.290	0.290	0.000	0.000	0.000	0.000
10	A	7	ILE	0	0.004	0.010	15.387	0.090	0.090	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.009	-0.007	19.544	0.785	0.785	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.018	0.002	22.550	-0.188	-0.188	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.015	0.003	21.495	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.004	0.000	22.059	-0.207	-0.207	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.011	0.025	23.998	0.268	0.268	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.053	0.011	22.345	-0.776	-0.776	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.079	0.037	18.236	-0.417	-0.417	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.024	0.022	18.092	-0.875	-0.875	0.000	0.000	0.000	0.000
19	A	16	GLN	0	-0.021	-0.012	17.828	-0.964	-0.964	0.000	0.000	0.000	0.000
20	A	17	MLZ	1	0.931	0.974	16.864	14.013	14.013	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.035	0.025	12.371	-1.111	-1.111	0.000	0.000	0.000	0.000
22	A	19	THR	0	-0.002	-0.018	12.937	-1.501	-1.501	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.040	0.021	13.490	-1.004	-1.004	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.061	-0.024	10.496	-1.916	-1.916	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.032	0.004	8.823	-2.779	-2.779	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.014	0.017	8.883	-1.860	-1.860	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.034	-0.003	9.257	-0.431	-0.431	0.000	0.000	0.000	0.000
28	A	25	TYR	0	-0.045	-0.024	5.715	-0.445	-0.445	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.060	-0.037	4.353	-6.774	-6.477	-0.001	-0.043	-0.254	0.000
30	A	27	ASP	-1	-0.907	-0.958	5.367	-25.682	-25.682	0.000	0.000	0.000	0.000
31	A	28	MET	0	-0.047	-0.022	6.797	2.250	2.250	0.000	0.000	0.000	0.000
32	A	29	HIS	0	-0.050	-0.016	9.679	2.131	2.131	0.000	0.000	0.000	0.000
33	A	30	ILE	0	0.010	-0.002	12.395	0.285	0.285	0.000	0.000	0.000	0.000
34	A	31	THR	0	0.008	0.010	15.583	1.067	1.067	0.000	0.000	0.000	0.000
35	A	32	LEU	0	0.000	-0.001	18.385	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	33	TYR	0	0.007	-0.015	21.506	0.593	0.593	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.011	-0.007	24.882	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.971	0.985	27.760	9.538	9.538	0.000	0.000	0.000	0.000
39	A	36	GLN	0	0.009	-0.016	30.014	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.052	0.029	24.078	0.050	0.050	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.979	0.990	26.113	10.600	10.600	0.000	0.000	0.000	0.000
42	A	39	THR	0	0.000	0.008	27.257	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.855	0.925	27.844	10.536	10.536	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.014	0.003	21.642	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.012	0.028	21.560	0.370	0.370	0.000	0.000	0.000	0.000
46	A	43	PRO	0	0.078	0.021	22.266	-0.441	-0.441	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.857	-0.924	18.750	-14.121	-14.121	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.055	-0.029	17.462	-0.971	-0.971	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.077	-0.049	18.700	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.933	-0.965	21.088	-12.179	-12.179	0.000	0.000	0.000	0.000
51	A	48	HIS	0	-0.028	0.003	12.418	0.366	0.366	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.891	-0.957	14.059	-17.517	-17.517	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.793	0.893	8.913	26.039	26.039	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.021	-0.002	14.691	-0.457	-0.457	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.008	0.012	17.491	0.890	0.890	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.026	-0.014	20.639	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.022	-0.004	23.708	0.376	0.376	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.854	-0.906	26.350	-9.339	-9.339	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.039	0.011	29.706	0.105	0.105	0.000	0.000	0.000	0.000
60	A	57	SER	0	-0.037	-0.014	30.434	-0.176	-0.176	0.000	0.000	0.000	0.000
61	A	58	PHE	0	0.048	0.017	26.791	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	59	GLN	0	-0.015	-0.005	31.817	0.092	0.092	0.000	0.000	0.000	0.000
63	A	60	ASN	0	-0.037	-0.014	33.173	0.150	0.150	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.060	0.029	32.689	-0.297	-0.297	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.043	0.021	32.135	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	63	MLZ	1	0.808	0.883	30.767	8.825	8.825	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.021	0.019	26.771	-0.369	-0.369	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.875	-0.961	27.143	-10.008	-10.008	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.041	-0.016	26.728	-0.566	-0.566	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.003	-0.005	24.311	-0.385	-0.385	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.001	0.013	22.503	-0.640	-0.640	0.000	0.000	0.000	0.000
72	A	69	THR	0	-0.038	-0.029	22.593	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	70	ASN	0	-0.034	-0.025	19.997	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.017	0.014	18.038	-0.770	-0.770	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.835	-0.923	13.195	-20.536	-20.536	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.019	-0.012	13.454	0.135	0.135	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.018	-0.009	16.844	0.149	0.149	0.000	0.000	0.000	0.000
78	A	75	PHE	0	0.039	0.019	16.742	0.020	0.020	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.019	-0.029	18.788	0.593	0.593	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.004	-0.007	21.841	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.002	0.004	22.665	0.127	0.127	0.000	0.000	0.000	0.000
82	A	79	MET	0	-0.051	-0.015	25.540	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.838	-0.930	28.215	-9.911	-9.911	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.008	0.018	31.640	0.412	0.412	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.071	0.025	32.806	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.001	-0.005	34.326	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.817	-0.918	31.306	-9.371	-9.371	0.000	0.000	0.000	0.000
88	A	85	MET	0	-0.005	0.010	26.168	-0.323	-0.323	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.007	-0.001	30.421	-0.185	-0.185	0.000	0.000	0.000	0.000
90	A	87	SER	0	-0.056	-0.038	32.582	0.047	0.047	0.000	0.000	0.000	0.000
91	A	88	ILE	0	0.001	0.003	25.937	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.017	0.018	28.154	-0.224	-0.224	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.926	0.964	29.241	8.555	8.555	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.001	-0.011	28.564	0.049	0.049	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.031	0.011	23.092	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	93	SER	0	-0.047	-0.019	26.717	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.877	0.941	29.368	9.124	9.124	0.000	0.000	0.000	0.000
98	A	95	MLZ	1	0.882	0.961	25.749	10.740	10.740	0.000	0.000	0.000	0.000
99	A	96	ASN	0	-0.034	-0.008	25.452	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.011	0.027	21.030	-0.413	-0.413	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.877	0.913	21.536	12.623	12.623	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.858	0.938	15.772	18.454	18.454	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.010	0.000	19.495	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.044	0.026	14.946	0.125	0.125	0.000	0.000	0.000	0.000
105	A	102	GLY	0	0.006	-0.002	19.161	0.123	0.123	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.021	-0.004	20.713	-0.188	-0.188	0.000	0.000	0.000	0.000
107	A	104	SER	0	-0.023	-0.013	23.174	0.546	0.546	0.000	0.000	0.000	0.000
108	A	105	MET	0	0.006	0.018	26.112	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.027	-0.015	27.787	0.059	0.059	0.000	0.000	0.000	0.000
110	A	107	GLY	0	0.035	0.019	29.365	0.239	0.239	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.069	-0.043	31.837	0.401	0.401	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.095	-0.058	31.294	0.156	0.156	0.000	0.000	0.000	0.000
113	A	110	GLY	0	0.003	0.010	33.781	0.008	0.008	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.753	-0.878	30.059	-10.191	-10.191	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.006	0.004	30.253	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	113	PRO	0	0.037	0.031	33.892	0.282	0.282	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.048	0.009	36.975	0.014	0.014	0.000	0.000	0.000	0.000
118	A	115	ALA	0	-0.013	-0.001	39.636	0.050	0.050	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.056	0.034	32.086	0.047	0.047	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.963	-0.970	36.623	-8.297	-8.297	0.000	0.000	0.000	0.000
121	A	118	LYS	1	0.890	0.936	37.619	7.236	7.236	0.000	0.000	0.000	0.000
122	A	119	TRP	0	0.047	0.015	34.519	0.008	0.008	0.000	0.000	0.000	0.000
123	A	120	THR	0	0.018	-0.004	34.108	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	121	PHE	0	-0.042	-0.036	36.303	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.885	-0.924	39.198	-7.263	-7.263	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.125	-0.061	37.329	0.144	0.144	0.000	0.000	0.000	0.000
127	A	124	LEU	0	0.003	0.004	33.778	-0.241	-0.241	0.000	0.000	0.000	0.000
128	A	125	PRO	0	0.000	0.014	37.294	0.215	0.215	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.076	0.025	38.901	-0.180	-0.180	0.000	0.000	0.000	0.000
130	A	127	SER	0	-0.017	-0.020	39.813	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	128	TYR	0	0.032	0.027	30.265	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.044	0.027	35.126	-0.221	-0.221	0.000	0.000	0.000	0.000
133	A	130	GLN	0	-0.087	-0.054	35.845	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.036	0.026	35.844	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.785	-0.913	29.642	-10.802	-10.802	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.908	0.963	32.163	8.240	8.240	0.000	0.000	0.000	0.000
137	A	134	GLN	0	-0.062	-0.038	34.131	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	135	ALA	0	0.001	0.010	30.281	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.912	0.952	29.412	9.388	9.388	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.036	-0.020	30.551	-0.341	-0.341	0.000	0.000	0.000	0.000
141	A	138	VAL	0	0.062	0.043	31.360	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.019	-0.010	24.508	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.921	0.956	28.753	9.733	9.733	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.939	-0.960	29.979	-8.824	-8.824	0.000	0.000	0.000	0.000
145	A	142	SER	0	-0.040	-0.001	28.267	0.001	0.001	0.000	0.000	0.000	0.000
146	A	143	ASN	0	0.028	0.004	29.159	-0.374	-0.374	0.000	0.000	0.000	0.000
147	A	144	LEU	0	0.005	0.010	24.396	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	145	ASN	0	0.011	0.006	19.297	0.610	0.610	0.000	0.000	0.000	0.000
149	A	146	TYR	0	-0.001	-0.001	21.003	-0.588	-0.588	0.000	0.000	0.000	0.000
150	A	147	THR	0	0.023	0.013	18.561	-0.422	-0.422	0.000	0.000	0.000	0.000
151	A	148	ILE	0	-0.055	-0.029	20.985	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.019	0.014	17.488	-0.165	-0.165	0.000	0.000	0.000	0.000
153	A	150	ARG	1	0.779	0.872	22.050	12.125	12.125	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.021	0.005	21.153	-0.255	-0.255	0.000	0.000	0.000	0.000
155	A	152	THR	0	0.018	0.011	24.988	0.620	0.620	0.000	0.000	0.000	0.000
156	A	153	TRP	0	-0.067	-0.027	26.845	-0.269	-0.269	0.000	0.000	0.000	0.000
157	A	154	LEU	0	-0.009	-0.012	23.192	-0.280	-0.280	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.074	-0.071	25.213	0.443	0.443	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.071	-0.043	23.448	-0.920	-0.920	0.000	0.000	0.000	0.000
160	A	157	ASP	-1	-0.804	-0.917	22.540	-12.382	-12.382	0.000	0.000	0.000	0.000
161	A	158	PRO	0	-0.012	-0.006	19.680	-0.513	-0.513	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.929	-0.956	18.975	-15.751	-15.751	0.000	0.000	0.000	0.000
163	A	160	MLZ	1	0.810	0.913	20.579	12.170	12.170	0.000	0.000	0.000	0.000
164	A	161	THR	0	-0.047	-0.049	15.109	-0.882	-0.882	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.889	-0.937	16.039	-17.151	-17.151	0.000	0.000	0.000	0.000
166	A	163	TYR	0	-0.102	-0.088	12.581	1.446	1.446	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.824	-0.857	18.369	-13.243	-13.243	0.000	0.000	0.000	0.000
168	A	165	LEU	0	-0.023	-0.027	16.326	0.238	0.238	0.000	0.000	0.000	0.000
169	A	166	ILE	0	-0.024	-0.005	20.703	0.362	0.362	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.052	0.019	23.956	0.041	0.041	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.869	-0.947	25.338	-11.168	-11.168	0.000	0.000	0.000	0.000
172	A	169	GLY	0	-0.025	-0.013	28.239	0.078	0.078	0.000	0.000	0.000	0.000
173	A	170	ALA	0	-0.042	-0.007	28.190	0.314	0.314	0.000	0.000	0.000	0.000
174	A	171	GLN	0	-0.004	-0.005	30.260	0.046	0.046	0.000	0.000	0.000	0.000
175	A	172	PHE	0	-0.018	0.001	25.763	-0.413	-0.413	0.000	0.000	0.000	0.000
176	A	173	ASN	0	0.022	-0.016	29.753	0.423	0.423	0.000	0.000	0.000	0.000
177	A	174	ASH	0	-0.102	-0.077	25.335	0.394	0.394	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.042	0.017	28.769	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	176	GLN	0	0.004	-0.007	26.948	0.570	0.570	0.000	0.000	0.000	0.000
180	A	177	VAL	0	0.000	-0.001	21.434	-0.272	-0.272	0.000	0.000	0.000	0.000
181	A	178	SER	0	0.044	0.031	20.439	0.184	0.184	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.895	0.919	20.602	11.879	11.879	0.000	0.000	0.000	0.000
183	A	180	GLU	-1	-0.838	-0.928	17.231	-15.611	-15.611	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.027	0.024	15.932	-1.422	-1.422	0.000	0.000	0.000	0.000
185	A	182	VAL	0	-0.007	-0.006	16.339	-0.860	-0.860	0.000	0.000	0.000	0.000
186	A	183	VAL	0	-0.041	-0.027	12.992	-0.693	-0.693	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.947	0.983	10.810	22.695	22.695	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.074	0.054	11.691	-1.777	-1.777	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.047	-0.026	12.871	-0.564	-0.564	0.000	0.000	0.000	0.000
190	A	187	PHE	0	-0.028	-0.014	4.316	-0.933	-0.857	-0.001	-0.004	-0.070	0.000
191	A	188	ASP	-1	-0.789	-0.871	8.535	-33.185	-33.185	0.000	0.000	0.000	0.000
192	A	189	ILE	0	-0.053	-0.026	9.918	-0.701	-0.701	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.061	-0.027	9.217	0.398	0.398	0.000	0.000	0.000	0.000
194	A	191	HIS	0	-0.051	-0.040	3.618	-9.127	-8.678	0.008	-0.163	-0.295	-0.001
195	A	192	ALA	0	-0.014	0.013	7.506	-2.002	-2.002	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.000	-0.013	10.233	1.486	1.486	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.878	-0.919	11.782	-16.194	-16.194	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.787	-0.884	14.466	-19.777	-19.777	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.041	-0.043	16.087	1.218	1.218	0.000	0.000	0.000	0.000
200	A	197	PRO	0	-0.006	0.002	17.293	0.863	0.863	0.000	0.000	0.000	0.000
201	A	198	PHE	0	-0.022	-0.010	14.563	0.430	0.430	0.000	0.000	0.000	0.000
202	A	199	HIS	0	-0.003	0.025	19.192	0.763	0.763	0.000	0.000	0.000	0.000
203	A	200	ARG	1	0.809	0.893	21.339	12.109	12.109	0.000	0.000	0.000	0.000
204	A	201	THR	0	0.002	0.013	21.779	0.412	0.412	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.023	-0.020	23.394	-0.385	-0.385	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.005	0.012	20.101	0.392	0.392	0.000	0.000	0.000	0.000
207	A	204	GLY	0	-0.001	-0.003	22.797	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	205	VAL	0	0.008	0.002	19.140	-0.584	-0.584	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.034	0.002	21.957	0.550	0.550	0.000	0.000	0.000	0.000
210	A	207	GLU	-1	-0.724	-0.815	22.116	-13.103	-13.103	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.054	0.042	21.380	0.774	0.774	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.013	0.008	24.488	0.096	0.096	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.057	-0.033	27.041	0.415	0.415	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.031	-0.009	28.702	0.231	0.231	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.008	-0.004	31.071	0.232	0.232	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.867	-0.948	34.736	-8.212	-8.212	0.000	0.000	0.000	0.000
217	A	214	MLZ	1	0.817	0.904	35.572	8.869	8.869	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.003	0.016	31.196	-0.083	-0.083	0.000	0.000	0.000	0.000
219	A	216	SER	0	-0.008	-0.003	31.470	0.412	0.412	0.000	0.000	0.000	0.000
220	A	217	PHE	0	-0.069	-0.040	32.948	0.008	0.008	0.000	0.000	0.000	0.000
221	A	218	HIS	-1	-0.910	-0.944	29.549	-9.847	-9.847	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)