FMO DATABASE

FMODB ID: YV872

Calculation Name: 3R6D-A-Xray372

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: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	221
LigandCharge	MLZ=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2712133.16183
FMO2-HF: Nuclear repulsion	2626014.394765
FMO2-HF: Total energy	-86118.767065
FMO2-MP2: Total energy	-86372.658065

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.
-2.771	-0.702	0.017	-0.793	-1.292	-0.001

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 : 0 / q_Mulliken : 0.005 / q_NPA : -0.016

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	0.051	0.035	3.899	-0.277	0.863	-0.002	-0.499	-0.640	0.000
4	A	1	MET	0	-0.076	-0.024	5.662	0.674	0.674	0.000	0.000	0.000	0.000
5	A	2	TYR	0	-0.030	-0.027	8.732	0.388	0.388	0.000	0.000	0.000	0.000
6	A	3	MLZ	1	0.855	0.947	8.746	-0.531	-0.531	0.000	0.000	0.000	0.000
7	A	4	TYR	0	-0.009	-0.013	10.552	0.131	0.131	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.025	0.013	12.451	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.008	-0.022	15.133	0.056	0.056	0.000	0.000	0.000	0.000
10	A	7	ILE	0	-0.017	-0.001	14.949	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.008	-0.004	19.259	0.041	0.041	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.018	0.004	22.687	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.010	0.002	20.983	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.010	0.005	21.637	0.002	0.002	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.013	0.023	23.712	0.006	0.006	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.038	0.004	21.797	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.056	0.028	18.394	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.040	0.030	17.670	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	16	GLN	0	-0.012	-0.004	17.385	0.017	0.017	0.000	0.000	0.000	0.000
20	A	17	MLZ	1	0.851	0.932	16.550	0.207	0.207	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.019	0.023	12.148	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	19	THR	0	-0.007	-0.020	12.498	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.023	0.012	12.974	0.059	0.059	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.022	-0.006	10.127	0.067	0.067	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.019	0.008	8.146	0.021	0.021	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.012	0.010	8.280	0.244	0.244	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.063	-0.034	9.857	0.293	0.293	0.000	0.000	0.000	0.000
28	A	25	TYR	0	-0.041	-0.024	5.278	0.240	0.240	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.030	-0.019	3.834	-0.119	0.299	0.003	-0.102	-0.318	0.000
30	A	27	ASP	-1	-0.814	-0.926	5.215	1.073	1.084	-0.001	-0.001	-0.008	0.000
31	A	28	MET	0	-0.012	0.006	7.333	-0.368	-0.368	0.000	0.000	0.000	0.000
32	A	29	HIS	0	-0.076	-0.039	9.600	0.122	0.122	0.000	0.000	0.000	0.000
33	A	30	ILE	0	0.020	0.006	11.894	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	31	THR	0	0.003	0.007	15.516	0.048	0.048	0.000	0.000	0.000	0.000
35	A	32	LEU	0	0.018	0.009	17.732	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	33	TYR	0	0.000	-0.026	20.959	0.019	0.019	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.008	-0.009	24.337	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.982	0.984	27.445	0.055	0.055	0.000	0.000	0.000	0.000
39	A	36	GLN	0	0.013	-0.013	29.705	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.034	0.027	23.496	0.001	0.001	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.997	0.997	25.850	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	39	THR	0	0.002	0.008	27.240	0.005	0.005	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.830	0.914	27.524	0.041	0.041	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.003	0.009	21.118	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.018	0.030	21.131	0.007	0.007	0.000	0.000	0.000	0.000
46	A	43	PRO	0	0.059	0.027	22.108	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.870	-0.939	18.753	0.110	0.110	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.062	-0.028	16.900	0.026	0.026	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.079	-0.055	18.807	0.011	0.011	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.923	-0.963	21.738	0.138	0.138	0.000	0.000	0.000	0.000
51	A	48	HIS	0	-0.005	0.004	13.529	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.913	-0.961	14.946	0.589	0.589	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.802	0.911	9.323	-0.945	-0.945	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.017	-0.003	15.190	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.019	-0.001	17.774	0.007	0.007	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.030	-0.018	20.864	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.011	0.002	23.661	0.005	0.005	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.838	-0.912	26.307	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.026	-0.001	29.468	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	SER	0	-0.058	-0.028	30.411	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	58	PHE	0	0.062	0.027	26.571	0.001	0.001	0.000	0.000	0.000	0.000
62	A	59	GLN	0	-0.009	-0.008	31.475	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	ASN	0	-0.050	-0.017	32.765	0.009	0.009	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.075	0.035	32.313	0.000	0.000	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.054	0.026	31.525	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	63	MLZ	1	0.831	0.904	30.329	0.020	0.020	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.004	0.017	26.534	0.001	0.001	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.804	-0.895	26.706	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.028	-0.001	26.932	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.002	0.003	24.063	0.003	0.003	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.001	0.018	22.258	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	69	THR	0	-0.025	-0.030	22.745	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	70	ASN	0	-0.055	-0.033	20.017	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.004	0.025	18.126	0.001	0.001	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.816	-0.906	13.227	-0.290	-0.290	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.023	-0.008	13.193	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.021	-0.011	16.558	0.052	0.052	0.000	0.000	0.000	0.000
78	A	75	PHE	0	0.036	0.014	16.551	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.007	-0.019	18.606	0.048	0.048	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.019	0.002	21.533	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	78	ALA	0	-0.014	-0.003	22.368	0.002	0.002	0.000	0.000	0.000	0.000
82	A	79	MET	0	-0.015	0.006	25.655	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.898	-0.953	28.212	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.025	-0.035	31.583	0.009	0.009	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.072	0.034	32.460	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	83	SER	0	0.008	-0.004	34.126	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.821	-0.872	31.250	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	85	MET	0	0.043	0.035	25.899	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.024	0.011	29.983	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	87	SER	0	-0.091	-0.059	32.284	0.005	0.005	0.000	0.000	0.000	0.000
91	A	88	ILE	0	0.015	0.006	25.646	0.004	0.004	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.010	0.010	27.827	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.923	0.963	28.936	0.086	0.086	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.003	-0.006	28.259	0.005	0.005	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.050	0.017	22.647	0.006	0.006	0.000	0.000	0.000	0.000
96	A	93	SER	0	-0.017	-0.007	26.406	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.790	0.892	29.116	0.073	0.073	0.000	0.000	0.000	0.000
98	A	95	MLZ	1	0.824	0.902	25.760	0.081	0.081	0.000	0.000	0.000	0.000
99	A	96	ASN	0	-0.016	-0.002	25.554	0.001	0.001	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.031	0.037	20.966	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.831	0.897	21.324	0.212	0.212	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.799	0.880	16.326	0.567	0.567	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.026	-0.013	19.442	0.023	0.023	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.039	0.024	14.984	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	102	GLY	0	-0.010	-0.010	19.174	0.028	0.028	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.022	0.001	20.913	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	104	SER	0	-0.031	-0.050	23.319	0.025	0.025	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.006	0.012	26.461	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.000	-0.001	27.740	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	107	GLY	0	0.040	0.005	29.441	0.013	0.013	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.090	-0.048	31.265	0.014	0.014	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.079	-0.059	31.469	0.009	0.009	0.000	0.000	0.000	0.000
113	A	110	GLY	0	0.027	0.038	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.750	-0.869	30.021	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.004	0.011	30.447	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	113	PRO	0	0.040	0.034	33.667	0.008	0.008	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.040	-0.002	36.674	0.001	0.001	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.005	0.016	39.269	0.003	0.003	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.040	0.038	31.792	0.004	0.004	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.971	-0.974	36.121	-0.128	-0.128	0.000	0.000	0.000	0.000
121	A	118	LYS	1	0.820	0.889	37.285	0.089	0.089	0.000	0.000	0.000	0.000
122	A	119	TRP	0	0.066	0.024	34.790	0.002	0.002	0.000	0.000	0.000	0.000
123	A	120	THR	0	0.000	-0.007	33.568	0.000	0.000	0.000	0.000	0.000	0.000
124	A	121	PHE	0	-0.019	-0.025	36.178	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.851	-0.901	39.133	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.103	-0.051	37.393	0.009	0.009	0.000	0.000	0.000	0.000
127	A	124	LEU	0	0.014	0.004	33.701	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	125	PRO	0	-0.008	0.014	37.173	0.003	0.003	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.062	0.009	38.825	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	127	SER	0	0.012	0.002	39.723	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	128	TYR	0	-0.027	-0.027	30.054	0.001	0.001	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.042	0.014	35.146	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	130	GLN	0	-0.071	-0.040	36.132	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.024	0.017	35.767	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.740	-0.824	29.777	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.912	0.970	32.207	0.121	0.121	0.000	0.000	0.000	0.000
137	A	134	GLN	0	-0.021	-0.016	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	135	ALA	0	-0.011	0.005	30.351	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.912	0.946	29.275	0.162	0.162	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.084	-0.041	30.448	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	138	VAL	0	0.060	0.031	31.512	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.008	-0.014	24.453	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.923	0.977	28.338	0.181	0.181	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.878	-0.935	29.846	-0.140	-0.140	0.000	0.000	0.000	0.000
145	A	142	SER	0	-0.056	-0.026	28.134	0.004	0.004	0.000	0.000	0.000	0.000
146	A	143	ASN	0	0.026	0.015	28.647	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	144	LEU	0	0.009	0.014	24.172	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	145	ASN	0	0.000	0.000	19.172	0.011	0.011	0.000	0.000	0.000	0.000
149	A	146	TYR	0	-0.027	-0.017	20.989	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	147	THR	0	0.017	0.001	18.741	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	148	ILE	0	-0.059	-0.024	21.139	0.005	0.005	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.018	0.003	17.472	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	150	ARG	1	0.791	0.875	22.123	0.290	0.290	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.020	-0.003	21.391	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	152	THR	0	-0.001	0.000	25.165	0.029	0.029	0.000	0.000	0.000	0.000
156	A	153	TRP	0	-0.065	-0.044	26.653	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	154	LEU	0	0.017	0.015	23.499	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.108	-0.089	24.934	0.026	0.026	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.024	-0.028	23.245	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	157	ASP	-1	-0.841	-0.947	22.187	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	158	PRO	0	-0.013	0.001	19.179	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.865	-0.925	18.248	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	160	MLZ	1	0.829	0.919	19.316	0.160	0.160	0.000	0.000	0.000	0.000
164	A	161	THR	0	-0.024	-0.004	14.905	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.843	-0.919	15.254	-0.507	-0.507	0.000	0.000	0.000	0.000
166	A	163	TYR	0	-0.105	-0.103	12.422	0.090	0.090	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.813	-0.853	18.341	-0.311	-0.311	0.000	0.000	0.000	0.000
168	A	165	LEU	0	-0.019	-0.023	16.355	0.000	0.000	0.000	0.000	0.000	0.000
169	A	166	ILE	0	-0.014	0.003	20.843	0.018	0.018	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.046	0.020	23.968	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.857	-0.945	25.290	-0.240	-0.240	0.000	0.000	0.000	0.000
172	A	169	GLY	0	-0.028	-0.013	28.416	0.002	0.002	0.000	0.000	0.000	0.000
173	A	170	ALA	0	-0.032	-0.004	27.992	0.012	0.012	0.000	0.000	0.000	0.000
174	A	171	GLN	0	0.010	0.007	30.144	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	172	PHE	0	-0.024	-0.012	25.295	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	173	ASN	0	-0.018	-0.033	29.558	0.015	0.015	0.000	0.000	0.000	0.000
177	A	174	ASH	0	-0.082	-0.069	25.294	0.016	0.016	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.055	0.030	28.605	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	176	GLN	0	-0.026	-0.039	26.978	0.026	0.026	0.000	0.000	0.000	0.000
180	A	177	VAL	0	0.013	0.006	21.209	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	178	SER	0	-0.010	-0.001	20.180	0.015	0.015	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.877	0.910	20.596	0.140	0.140	0.000	0.000	0.000	0.000
183	A	180	GLU	-1	-0.761	-0.892	17.237	-0.239	-0.239	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.021	0.024	15.954	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	182	VAL	0	-0.009	-0.006	16.299	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	183	VAL	0	-0.028	-0.020	13.160	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.859	0.941	11.188	0.630	0.630	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.074	0.049	11.720	-0.162	-0.162	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.052	-0.031	13.120	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	187	PHE	0	-0.002	-0.003	4.841	0.023	0.023	0.000	0.000	0.000	0.000
191	A	188	ASP	-1	-0.806	-0.877	8.472	-1.954	-1.954	0.000	0.000	0.000	0.000
192	A	189	ILE	0	-0.028	-0.012	9.539	-0.124	-0.124	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.058	-0.024	9.095	0.064	0.064	0.000	0.000	0.000	0.000
194	A	191	HIS	0	-0.031	-0.029	3.844	-1.684	-1.184	0.017	-0.191	-0.326	-0.001
195	A	192	ALA	0	-0.025	-0.001	7.699	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	193	ALA	0	-0.005	-0.014	10.186	0.168	0.168	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.848	-0.893	11.674	-0.416	-0.416	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.728	-0.841	14.573	-0.708	-0.708	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.046	-0.056	16.207	0.078	0.078	0.000	0.000	0.000	0.000
200	A	197	PRO	0	-0.023	-0.007	17.550	0.045	0.045	0.000	0.000	0.000	0.000
201	A	198	PHE	0	0.008	0.004	14.302	0.026	0.026	0.000	0.000	0.000	0.000
202	A	199	HIS	0	-0.011	0.019	19.301	0.062	0.062	0.000	0.000	0.000	0.000
203	A	200	ARG	1	0.825	0.902	21.429	0.267	0.267	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.008	0.012	21.791	0.027	0.027	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.020	-0.026	23.551	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.005	0.018	19.988	0.023	0.023	0.000	0.000	0.000	0.000
207	A	204	GLY	0	-0.005	-0.002	22.544	0.001	0.001	0.000	0.000	0.000	0.000
208	A	205	VAL	0	0.011	0.000	18.813	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.021	-0.001	21.651	0.035	0.035	0.000	0.000	0.000	0.000
210	A	207	GLU	-1	-0.714	-0.812	21.897	-0.241	-0.241	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.058	0.043	21.100	0.031	0.031	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.023	0.020	24.214	0.014	0.014	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.088	-0.055	26.752	0.020	0.020	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.026	-0.014	28.303	0.006	0.006	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.010	0.004	30.701	0.010	0.010	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.872	-0.947	34.556	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	214	MLZ	1	0.856	0.925	35.221	0.110	0.110	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.015	0.017	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	216	SER	0	0.012	0.015	31.226	0.008	0.008	0.000	0.000	0.000	0.000
220	A	217	PHE	0	-0.007	-0.013	32.942	0.001	0.001	0.000	0.000	0.000	0.000
221	A	218	HIS	1	0.900	0.967	28.011	0.140	0.140	0.000	0.000	0.000	0.000

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