FMO DATABASE

FMODB ID: V5171

Calculation Name: 3UYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-methyl-lysine

ligand 3-letter code: MLZ

PDB ID: 3UYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q3L181

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	318
LigandCharge	MLZ=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4636057.349421
FMO2-HF: Nuclear repulsion	4513648.884426
FMO2-HF: Total energy	-122408.464995
FMO2-MP2: Total energy	-122767.844754

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-9.636	-6.99	2.762	-1.253	-4.154	-0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.013

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	2	PRO	0	0.007	0.016	3.812	-1.276	1.317	-0.011	-1.243	-1.339	0.007
4	A	3	ARG	1	0.866	0.924	6.115	-1.042	-1.042	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.025	0.014	8.527	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.855	0.939	12.238	-0.439	-0.439	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.011	0.015	15.604	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.065	0.033	17.725	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.022	-0.019	20.273	0.023	0.023	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.023	-0.010	22.502	0.009	0.009	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.006	-0.009	19.706	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.034	0.011	15.664	0.042	0.042	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.845	-0.931	11.327	0.891	0.891	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.039	-0.014	11.244	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.016	0.005	6.896	0.140	0.140	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.835	0.914	8.625	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.006	-0.002	9.496	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.036	0.022	9.684	0.025	0.025	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.023	-0.027	11.567	-0.101	-0.101	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.055	0.030	13.369	0.050	0.050	0.000	0.000	0.000	0.000
21	A	20	CYS	0	-0.021	-0.022	16.453	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	21	MET	0	0.008	0.030	18.375	0.006	0.006	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.022	-0.029	21.327	0.011	0.011	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.070	-0.038	16.814	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.099	0.091	21.458	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.053	0.070	24.948	0.015	0.015	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.916	-1.003	26.899	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	27	TYR	0	-0.137	-0.069	29.009	0.007	0.007	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.094	-0.077	30.566	0.005	0.005	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.732	-0.841	28.269	-0.247	-0.247	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.199	0.110	23.701	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.367	-0.287	23.440	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.055	0.128	23.812	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.815	-0.918	22.686	-0.374	-0.374	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.928	-0.956	20.971	-0.485	-0.485	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.035	-0.036	17.812	-0.142	-0.142	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.051	0.023	17.878	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.018	0.009	16.533	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.015	0.003	14.788	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.025	-0.011	13.146	-0.214	-0.214	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.038	0.024	12.160	-0.209	-0.209	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.906	0.956	10.668	0.821	0.821	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.877	-0.937	8.467	-3.024	-3.024	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.009	-0.017	7.441	-0.804	-0.804	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.036	0.014	6.423	-0.567	-0.567	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.046	-0.017	4.551	-1.536	-1.386	-0.001	-0.010	-0.139	0.000
47	A	46	CYS	0	-0.122	-0.051	3.063	-7.292	-5.501	0.052	-0.949	-0.894	-0.009
48	A	47	GLY	0	-0.015	-0.026	2.314	0.260	0.702	2.541	-1.554	-1.428	0.002
49	A	48	ILE	0	-0.062	-0.020	2.844	5.055	2.725	0.181	2.503	-0.354	-0.001
50	A	49	THR	0	0.015	-0.018	5.767	-0.247	-0.247	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.018	0.022	8.200	0.066	0.066	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.001	-0.005	9.494	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.811	-0.898	13.953	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.006	-0.025	17.496	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.019	-0.046	20.658	0.031	0.031	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.855	-0.920	24.371	-0.143	-0.143	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.056	-0.019	27.368	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.041	-0.024	22.437	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.005	-0.012	26.677	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.958	-0.964	27.845	-0.154	-0.154	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.044	-0.037	30.507	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.061	0.035	27.610	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.039	-0.009	26.523	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.031	-0.027	21.284	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.710	-0.813	21.685	-0.201	-0.201	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.879	-0.941	21.999	-0.225	-0.225	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.065	-0.011	19.656	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.001	-0.009	15.104	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.051	0.022	17.681	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.895	0.949	19.727	0.289	0.289	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.018	-0.011	14.868	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.020	-0.019	14.021	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.915	0.990	15.860	0.246	0.246	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.089	-0.041	15.464	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.057	-0.033	9.852	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.017	0.024	9.813	0.108	0.108	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.923	0.913	11.824	0.155	0.155	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.903	-0.930	13.246	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.865	0.930	8.216	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.011	-0.011	9.525	0.035	0.035	0.000	0.000	0.000	0.000
81	A	80	GLN	0	-0.013	0.018	10.226	0.067	0.067	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.027	-0.009	13.661	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.007	0.003	16.378	0.049	0.049	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.010	-0.037	18.687	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.790	0.905	21.663	0.204	0.204	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.079	0.057	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.046	0.014	29.157	0.005	0.005	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.026	-0.019	30.328	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.075	-0.022	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.895	-0.967	36.059	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.038	0.001	32.495	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.060	0.035	37.063	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.045	-0.046	39.337	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	SER	0	-0.020	-0.014	40.363	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.008	0.003	39.145	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.008	0.015	34.042	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.968	0.994	37.391	0.065	0.065	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.033	0.013	35.485	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.887	0.947	35.671	0.067	0.067	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.035	0.002	35.331	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	THR	0	-0.006	0.008	36.500	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	PRO	0	0.081	0.024	36.746	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.838	-0.918	36.509	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	103	TYR	0	-0.069	-0.028	33.696	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.052	0.029	31.510	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.759	0.855	31.880	0.026	0.026	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.064	-0.034	32.636	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.009	-0.012	30.413	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	108	CYS	0	0.002	0.021	27.179	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.813	-0.903	28.062	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.096	-0.073	29.744	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.021	-0.027	25.036	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.044	-0.010	24.273	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.914	0.991	25.309	0.098	0.098	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.825	0.922	25.958	0.149	0.149	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.058	-0.044	19.725	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.915	-0.946	21.572	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.090	-0.039	19.223	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.887	-0.949	22.194	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.081	-0.040	16.793	0.017	0.017	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.009	0.002	20.459	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.849	-0.897	16.551	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.013	-0.013	18.880	0.027	0.027	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.038	0.023	20.544	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.006	-0.030	19.222	0.022	0.022	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.007	0.011	25.491	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.005	-0.006	26.904	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.946	0.955	28.565	0.104	0.104	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.037	0.028	31.789	0.003	0.003	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.744	-0.847	34.525	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.025	-0.022	37.615	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.109	-0.075	40.391	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.030	-0.014	39.370	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.008	0.009	39.715	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.082	0.039	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.775	-0.878	36.234	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.035	-0.015	37.517	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.031	-0.027	33.230	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	MET	0	-0.014	-0.001	29.687	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.007	0.017	33.280	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.875	-0.936	33.978	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.005	-0.001	28.208	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	MLZ	1	0.923	0.978	30.074	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.955	0.970	31.387	0.014	0.014	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.011	0.000	28.790	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.041	-0.021	26.438	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.948	-0.976	27.976	0.029	0.029	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.865	-0.902	30.698	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.031	-0.004	26.446	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.863	0.924	25.519	0.043	0.043	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.033	-0.023	23.752	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.921	0.979	17.754	-0.094	-0.094	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.034	-0.023	18.597	0.026	0.026	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.056	0.033	23.042	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.029	0.013	23.839	0.012	0.012	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.020	-0.012	24.725	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.031	0.006	25.703	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.870	-0.910	27.352	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.016	-0.002	30.010	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.028	0.018	32.086	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.133	0.042	34.048	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.914	-0.952	35.039	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.004	-0.017	33.370	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.032	0.026	30.241	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.929	0.967	32.712	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.772	0.867	34.974	0.016	0.016	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.018	-0.025	31.871	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	HIS	0	0.059	0.022	28.176	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.043	-0.008	32.157	0.006	0.006	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.060	-0.022	34.862	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	HIS	0	0.006	-0.011	27.246	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	PRO	0	-0.025	0.004	27.186	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	172	VAL	0	-0.001	-0.005	25.817	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.034	-0.018	20.206	0.011	0.011	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.009	-0.005	20.427	0.012	0.012	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.006	0.010	22.576	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.062	-0.030	20.377	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.019	-0.023	23.484	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.892	-0.948	24.349	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	179	TYR	0	-0.092	-0.065	22.354	0.012	0.012	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.045	-0.023	23.122	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.013	-0.014	23.185	0.011	0.011	0.000	0.000	0.000	0.000
183	A	182	TRP	0	-0.055	-0.043	23.785	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	THR	0	0.054	0.047	27.595	0.003	0.003	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.910	0.952	26.753	0.063	0.063	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.840	-0.913	28.892	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.012	-0.010	25.457	0.008	0.008	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.867	-0.932	26.444	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.953	-0.960	29.290	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.889	-0.954	32.878	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.001	-0.006	28.387	0.006	0.006	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.018	0.012	25.330	0.007	0.007	0.000	0.000	0.000	0.000
193	A	192	PRO	0	-0.001	0.004	27.580	0.011	0.011	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.004	0.002	29.478	0.009	0.009	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.048	-0.018	25.701	0.004	0.004	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.801	0.851	21.284	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.056	-0.019	26.559	0.007	0.007	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.045	-0.032	29.187	0.005	0.005	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.010	0.013	25.013	0.006	0.006	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.061	-0.028	24.201	0.010	0.010	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.028	0.005	20.627	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	ILE	0	0.034	0.013	20.669	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.038	-0.022	17.890	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.023	0.019	18.748	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.072	-0.067	19.751	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	205	SER	0	0.021	0.001	21.796	0.015	0.015	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.006	0.034	23.647	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	207	ILE	0	-0.026	-0.012	24.454	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	208	GLY	0	0.079	0.037	26.193	0.014	0.014	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.887	0.917	26.521	0.239	0.239	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.046	0.031	31.537	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.000	-0.004	34.306	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	212	PHE	0	0.036	0.020	37.934	0.005	0.005	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.006	0.002	40.899	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.010	-0.011	42.786	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.907	0.966	41.708	0.089	0.089	0.000	0.000	0.000	0.000
217	A	216	ALA	0	0.055	0.036	36.484	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.025	-0.013	35.707	0.005	0.005	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.957	0.981	32.154	0.160	0.160	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.860	-0.928	30.808	-0.141	-0.141	0.000	0.000	0.000	0.000
221	A	220	SER	0	-0.046	-0.014	32.376	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.920	0.962	39.220	0.078	0.078	0.000	0.000	0.000	0.000
223	A	241	ASN	0	0.113	0.036	36.071	0.002	0.002	0.000	0.000	0.000	0.000
224	A	242	LYS	1	1.030	1.021	34.528	0.072	0.072	0.000	0.000	0.000	0.000
225	A	243	GLN	0	-0.017	-0.018	33.907	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	244	ILE	0	0.068	0.029	31.241	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	TYR	0	0.023	0.022	26.920	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	246	TYR	0	0.001	-0.013	29.080	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.923	0.981	29.324	0.059	0.059	0.000	0.000	0.000	0.000
230	A	248	ILE	0	0.075	0.041	24.445	0.001	0.001	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.945	-0.967	24.744	-0.145	-0.145	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.030	0.009	24.854	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.017	0.012	23.374	0.006	0.006	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.059	-0.021	20.639	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	253	GLN	0	0.006	-0.018	20.378	0.009	0.009	0.000	0.000	0.000	0.000
236	A	254	LYS	1	0.882	0.954	21.569	0.031	0.031	0.000	0.000	0.000	0.000
237	A	255	HIS	0	-0.016	-0.012	17.537	0.025	0.025	0.000	0.000	0.000	0.000
238	A	256	GLY	0	-0.019	0.007	16.669	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	257	CYS	0	-0.099	-0.048	15.744	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	258	THR	0	0.012	0.005	17.455	0.019	0.019	0.000	0.000	0.000	0.000
241	A	259	PRO	0	0.096	0.023	19.219	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	260	VAL	0	-0.001	0.007	17.594	0.007	0.007	0.000	0.000	0.000	0.000
243	A	261	GLN	0	-0.033	-0.026	13.608	0.046	0.046	0.000	0.000	0.000	0.000
244	A	262	LEU	0	0.023	0.012	16.505	0.004	0.004	0.000	0.000	0.000	0.000
245	A	263	ALA	0	-0.001	0.013	18.673	0.015	0.015	0.000	0.000	0.000	0.000
246	A	264	LEU	0	-0.004	0.004	13.638	0.008	0.008	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.016	-0.009	14.632	0.015	0.015	0.000	0.000	0.000	0.000
248	A	266	TRP	0	0.027	0.010	15.598	0.014	0.014	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.042	0.023	18.000	0.018	0.018	0.000	0.000	0.000	0.000
250	A	268	LEU	0	-0.021	-0.012	11.769	0.022	0.022	0.000	0.000	0.000	0.000
251	A	269	HIS	0	-0.045	-0.024	13.498	0.035	0.035	0.000	0.000	0.000	0.000
252	A	270	GLN	0	-0.001	0.009	16.523	0.033	0.033	0.000	0.000	0.000	0.000
253	A	271	GLY	0	0.020	0.012	17.599	0.016	0.016	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-1.001	-1.001	14.476	0.095	0.095	0.000	0.000	0.000	0.000
255	A	273	ASP	-1	-0.776	-0.860	15.872	0.062	0.062	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.013	0.004	17.343	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.039	-0.031	13.287	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	276	PRO	0	0.003	0.013	14.544	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	277	ILE	0	-0.009	-0.003	14.624	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	278	PRO	0	-0.005	0.012	14.317	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	279	GLY	0	0.074	0.038	15.410	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	280	THR	0	-0.077	-0.055	15.368	0.055	0.055	0.000	0.000	0.000	0.000
263	A	281	THR	0	0.078	0.045	17.333	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	282	LYS	1	0.894	0.945	17.591	0.396	0.396	0.000	0.000	0.000	0.000
265	A	283	ILE	0	0.127	0.056	12.036	0.015	0.015	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.968	0.987	13.020	0.483	0.483	0.000	0.000	0.000	0.000
267	A	285	ASN	0	-0.028	-0.017	14.699	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	286	LEU	0	0.066	0.056	9.667	0.087	0.087	0.000	0.000	0.000	0.000
269	A	287	HIS	0	-0.009	-0.011	8.970	0.256	0.256	0.000	0.000	0.000	0.000
270	A	288	ASN	0	-0.051	-0.023	11.069	0.045	0.045	0.000	0.000	0.000	0.000
271	A	289	ASN	0	0.037	0.012	12.858	0.126	0.126	0.000	0.000	0.000	0.000
272	A	290	VAL	0	0.044	0.025	6.392	0.121	0.121	0.000	0.000	0.000	0.000
273	A	291	GLY	0	-0.039	-0.023	8.503	0.092	0.092	0.000	0.000	0.000	0.000
274	A	292	ALA	0	0.018	-0.002	10.100	0.099	0.099	0.000	0.000	0.000	0.000
275	A	293	LEU	0	0.008	0.009	6.755	0.081	0.081	0.000	0.000	0.000	0.000
276	A	294	LYS	1	0.869	0.949	8.007	0.305	0.305	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.013	-0.005	8.813	0.097	0.097	0.000	0.000	0.000	0.000
278	A	296	LYS	1	0.896	0.945	7.608	0.265	0.265	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.013	-0.007	13.395	0.014	0.014	0.000	0.000	0.000	0.000
280	A	298	THR	0	-0.024	0.006	17.019	0.006	0.006	0.000	0.000	0.000	0.000
281	A	299	LYS	1	0.937	0.957	19.600	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.860	-0.954	22.303	0.024	0.024	0.000	0.000	0.000	0.000
283	A	301	ASP	-1	-0.796	-0.895	19.897	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	302	LEU	0	-0.006	-0.002	18.800	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	303	LYS	1	0.864	0.948	22.291	0.012	0.012	0.000	0.000	0.000	0.000
286	A	304	GLU	-1	-0.910	-0.947	25.009	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	305	ILE	0	-0.028	-0.029	20.654	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.045	-0.037	24.826	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	307	ASP	-1	-0.834	-0.913	26.632	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	308	ALA	0	-0.109	-0.036	27.627	0.000	0.000	0.000	0.000	0.000	0.000
291	A	309	VAL	0	-0.064	-0.042	27.348	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	310	PRO	0	-0.047	-0.006	30.170	0.004	0.004	0.000	0.000	0.000	0.000
293	A	311	LEU	0	0.018	-0.006	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	312	ASP	-1	-0.896	-0.948	33.595	-0.080	-0.080	0.000	0.000	0.000	0.000
295	A	313	GLU	-1	-1.006	-1.004	35.940	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	314	VAL	0	-0.022	-0.009	39.560	0.005	0.005	0.000	0.000	0.000	0.000
297	A	315	ALA	0	0.005	0.003	36.403	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	316	GLY	0	0.045	0.025	34.923	0.002	0.002	0.000	0.000	0.000	0.000
299	A	317	GLU	-1	-1.013	-1.000	35.689	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	318	SER	0	0.083	0.056	34.391	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	319	ILE	0	-0.037	-0.018	36.403	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	320	HIS	1	0.835	0.896	32.228	0.112	0.112	0.000	0.000	0.000	0.000
303	A	321	GLU	-1	-0.942	-0.952	36.621	-0.098	-0.098	0.000	0.000	0.000	0.000
304	A	322	VAL	0	0.002	-0.011	35.726	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	323	ILE	0	-0.032	-0.013	36.595	0.006	0.006	0.000	0.000	0.000	0.000
306	A	324	ALA	0	-0.004	0.000	37.850	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	325	VAL	0	-0.029	-0.020	38.911	0.002	0.002	0.000	0.000	0.000	0.000
308	A	326	THR	0	-0.040	-0.029	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	327	ASN	0	0.053	0.009	42.689	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	328	TRP	0	0.025	0.009	44.223	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	329	LYS	1	0.898	0.976	42.471	0.118	0.118	0.000	0.000	0.000	0.000
312	A	330	PHE	0	0.055	0.006	40.791	0.001	0.001	0.000	0.000	0.000	0.000
313	A	331	ALA	0	0.006	0.037	43.187	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	332	ASN	0	-0.049	-0.033	44.553	0.002	0.002	0.000	0.000	0.000	0.000
315	A	333	THR	0	0.003	-0.013	45.082	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	334	PRO	0	0.013	0.009	43.741	0.001	0.001	0.000	0.000	0.000	0.000
317	A	335	PRO	0	0.009	0.016	46.213	0.004	0.004	0.000	0.000	0.000	0.000
318	A	336	LEU	0	0.006	0.001	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)