FMO DATABASE

FMODB ID: 17GZZ

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	OptHSide
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	-4639960.568929
FMO2-HF: Nuclear repulsion	4517550.273591
FMO2-HF: Total energy	-122410.295338
FMO2-MP2: Total energy	-122769.672255

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.
-8.583	-7.196	3.499	-0.526	-4.36	0.004

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 : 0.027 / q_NPA : 0.018

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	0.004	0.011	3.812	-1.766	0.831	-0.009	-1.184	-1.403	0.008
4	A	3	ARG	1	0.821	0.886	6.097	-1.267	-1.267	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.018	0.014	8.656	-0.221	-0.221	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.832	0.905	12.370	-0.557	-0.557	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.004	0.012	15.732	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.066	0.031	17.703	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.019	-0.021	20.400	0.027	0.027	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.023	-0.009	22.539	0.002	0.002	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.010	0.001	19.817	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.038	0.007	15.956	0.045	0.045	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.828	-0.887	11.187	1.058	1.058	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.006	0.001	11.429	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.029	0.007	7.034	0.115	0.115	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.838	0.906	8.489	-0.509	-0.509	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.007	-0.004	9.255	-0.199	-0.199	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.041	0.027	9.536	0.102	0.102	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.012	-0.024	11.359	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.049	0.027	13.146	0.032	0.032	0.000	0.000	0.000	0.000
21	A	20	CYS	0	-0.025	-0.024	16.567	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.002	0.025	18.163	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.014	-0.024	21.041	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.069	-0.040	16.510	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.080	0.077	21.171	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.062	-0.035	24.693	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.699	-0.838	26.796	-0.199	-0.199	0.000	0.000	0.000	0.000
28	A	27	TYR	0	-0.123	-0.066	28.867	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.077	-0.069	30.435	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.774	-0.873	28.034	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.214	0.130	23.511	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.362	-0.248	23.299	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.051	0.104	23.981	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.785	-0.893	22.403	-0.335	-0.335	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.929	-0.959	20.973	-0.464	-0.464	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.029	-0.028	18.110	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.051	0.020	18.035	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.024	0.008	16.412	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.010	0.005	14.809	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.043	-0.016	13.285	-0.199	-0.199	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.031	0.020	12.117	-0.172	-0.172	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.854	0.922	10.454	0.776	0.776	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.818	-0.894	8.630	-3.021	-3.021	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.003	-0.014	7.611	-0.749	-0.749	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.049	0.018	6.260	-0.356	-0.356	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.067	-0.031	4.417	-1.250	-1.080	-0.001	-0.019	-0.150	0.000
47	A	46	CYS	0	-0.140	-0.062	3.138	-7.252	-5.676	0.042	-0.762	-0.856	-0.006
48	A	47	GLY	0	-0.007	-0.024	2.283	0.076	0.610	3.129	-2.048	-1.616	0.003
49	A	48	ILE	0	-0.073	-0.023	2.636	6.256	2.766	0.338	3.487	-0.335	-0.001
50	A	49	THR	0	0.022	-0.007	5.930	-0.296	-0.296	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.014	0.018	8.290	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.002	0.000	9.378	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.792	-0.868	13.899	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.013	-0.034	17.416	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.003	-0.026	20.569	0.031	0.031	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.826	-0.908	24.305	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.056	-0.021	27.319	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.039	-0.017	21.914	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.004	-0.012	26.518	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.942	-0.970	27.659	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.058	-0.035	30.375	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.069	0.046	27.521	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.056	0.004	26.448	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.030	-0.028	21.303	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.693	-0.795	21.575	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.884	-0.941	21.970	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.078	-0.018	19.507	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.010	-0.009	15.098	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.046	0.024	17.666	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.859	0.924	19.770	0.244	0.244	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.019	-0.012	14.790	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.023	-0.022	14.050	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.815	0.921	15.927	0.197	0.197	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.049	-0.014	15.367	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.048	-0.028	10.015	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.004	0.020	10.111	0.096	0.096	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.940	0.937	12.109	0.082	0.082	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.815	-0.876	13.536	0.021	0.021	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.801	0.882	8.729	0.017	0.017	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.018	-0.010	9.836	0.108	0.108	0.000	0.000	0.000	0.000
81	A	80	GLN	0	-0.028	0.004	10.796	0.134	0.134	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.035	0.001	13.848	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.012	0.004	16.486	0.039	0.039	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.013	-0.037	18.738	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.763	0.869	21.250	0.094	0.094	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.069	0.050	25.484	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.052	0.022	29.166	0.007	0.007	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.024	-0.012	29.965	0.004	0.004	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.034	-0.020	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.909	-0.964	35.998	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.025	0.003	32.212	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.072	0.037	36.903	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.052	-0.047	39.132	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	SER	0	-0.019	-0.014	40.095	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.004	0.005	38.963	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.007	0.012	33.847	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.920	0.973	37.248	0.030	0.030	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.033	0.016	35.463	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.827	0.919	35.647	0.036	0.036	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.042	0.010	35.350	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	THR	0	0.003	0.010	36.547	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	PRO	0	0.073	0.023	36.878	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.833	-0.916	36.640	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	103	TYR	0	-0.027	-0.005	34.045	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.026	0.022	31.689	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.745	0.838	31.995	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.044	-0.038	32.771	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.029	-0.022	30.431	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	108	CYS	0	-0.007	0.020	27.246	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.778	-0.887	28.184	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.077	-0.046	29.867	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.027	-0.018	25.076	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.056	-0.013	24.266	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.873	0.944	25.440	0.058	0.058	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.818	0.915	25.986	0.095	0.095	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.053	-0.044	19.796	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.856	-0.903	21.659	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.059	-0.025	19.285	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.888	-0.944	22.383	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.058	-0.034	17.136	0.015	0.015	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.004	0.000	20.635	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.809	-0.878	17.014	0.126	0.126	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.012	-0.014	18.764	0.024	0.024	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.042	0.025	20.693	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.004	-0.028	19.185	0.021	0.021	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.006	0.010	25.544	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.012	0.003	26.190	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.954	0.959	28.525	0.042	0.042	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.028	0.025	31.649	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.773	-0.879	34.504	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.007	-0.003	37.606	0.003	0.003	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.112	-0.070	40.372	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.026	-0.011	39.649	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.002	0.017	39.768	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.068	0.034	33.288	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.767	-0.868	36.347	0.026	0.026	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.029	-0.015	37.673	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.031	-0.027	33.406	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	MET	0	-0.003	0.000	29.836	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.021	0.025	33.466	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.817	-0.888	34.062	0.011	0.011	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.008	-0.001	28.524	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	MLZ	1	0.875	0.930	30.292	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.846	0.910	31.653	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.024	-0.001	29.020	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.031	-0.016	26.538	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.898	-0.924	28.283	0.063	0.063	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.858	-0.898	31.012	0.012	0.012	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.030	-0.003	26.762	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.830	0.911	25.813	0.009	0.009	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.038	-0.029	23.983	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.862	0.940	17.665	-0.176	-0.176	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.022	-0.017	19.017	0.026	0.026	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.057	0.029	23.264	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.028	0.015	23.909	0.016	0.016	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.024	-0.012	24.812	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.024	-0.017	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.822	-0.883	27.310	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.028	-0.011	29.928	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.024	0.008	32.055	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.122	0.034	34.005	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.867	-0.914	35.016	0.027	0.027	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.008	-0.006	33.828	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.036	0.026	30.318	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.871	0.928	32.771	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.746	0.836	35.012	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.026	-0.027	31.977	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	HIS	0	0.055	0.022	27.838	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.046	-0.010	32.313	0.005	0.005	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.066	-0.018	35.026	0.001	0.001	0.000	0.000	0.000	0.000
171	A	170	HIS	0	0.014	-0.011	27.468	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	PRO	0	-0.032	0.002	27.469	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.004	-0.005	25.910	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.037	-0.024	20.477	0.008	0.008	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.005	-0.009	20.570	0.019	0.019	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.013	0.018	22.654	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.062	-0.036	20.362	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.014	-0.020	23.420	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.845	-0.908	24.192	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	179	TYR	0	-0.100	-0.073	22.308	0.012	0.012	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.024	-0.020	23.109	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.017	-0.007	22.737	0.006	0.006	0.000	0.000	0.000	0.000
183	A	182	TRP	0	-0.051	-0.035	23.645	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	THR	0	0.034	0.025	27.601	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.861	0.927	26.729	0.006	0.006	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.849	-0.916	28.903	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.019	-0.011	25.391	0.005	0.005	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.856	-0.931	26.535	0.031	0.031	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.958	-0.961	29.306	0.032	0.032	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.813	-0.919	32.837	0.040	0.040	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.009	-0.006	28.379	0.006	0.006	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.034	0.023	25.142	0.009	0.009	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.016	0.011	27.599	0.012	0.012	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.009	0.010	29.497	0.007	0.007	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.053	-0.029	25.766	0.004	0.004	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.780	0.832	21.211	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.057	-0.010	26.538	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.040	-0.036	29.359	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.006	0.016	25.145	0.005	0.005	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.073	-0.031	24.331	0.014	0.014	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.035	0.007	20.560	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	ILE	0	0.034	0.011	20.549	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.034	-0.021	17.850	0.016	0.016	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.018	0.013	18.834	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.092	-0.081	19.567	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	205	SER	0	0.022	0.001	21.575	0.010	0.010	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.026	0.033	23.344	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	207	ILE	0	-0.026	-0.010	23.944	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	208	GLY	0	0.077	0.041	25.863	0.009	0.009	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.769	0.843	27.510	0.178	0.178	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.043	0.028	31.219	0.005	0.005	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.001	-0.004	34.002	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	PHE	0	0.040	0.021	37.636	0.005	0.005	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.005	0.001	40.589	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.026	-0.001	42.507	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.890	0.972	41.404	0.063	0.063	0.000	0.000	0.000	0.000
217	A	216	ALA	0	0.051	0.031	36.349	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.024	-0.010	35.571	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.957	0.983	32.146	0.125	0.125	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.824	-0.896	31.047	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	220	SER	0	-0.111	-0.071	32.593	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.961	0.978	39.640	0.048	0.048	0.000	0.000	0.000	0.000
223	A	241	ASN	0	0.072	0.019	36.162	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	LYS	1	1.039	1.027	34.492	0.049	0.049	0.000	0.000	0.000	0.000
225	A	243	GLN	0	-0.003	-0.008	33.903	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	244	ILE	0	0.053	0.019	31.105	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.036	-0.026	27.055	0.000	0.000	0.000	0.000	0.000	0.000
228	A	246	TYR	0	-0.008	-0.017	29.075	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.913	0.972	29.319	0.023	0.023	0.000	0.000	0.000	0.000
230	A	248	ILE	0	0.074	0.037	24.403	0.002	0.002	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.878	-0.917	24.740	-0.096	-0.096	0.000	0.000	0.000	0.000
232	A	250	ALA	0	-0.007	-0.002	24.847	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.017	0.012	23.440	0.005	0.005	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.015	-0.017	20.586	0.004	0.004	0.000	0.000	0.000	0.000
235	A	253	GLN	0	-0.039	-0.026	20.370	0.010	0.010	0.000	0.000	0.000	0.000
236	A	254	LYS	1	0.764	0.887	21.559	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	255	HIS	0	-0.025	-0.023	17.558	0.023	0.023	0.000	0.000	0.000	0.000
238	A	256	GLY	0	-0.006	0.015	16.662	0.004	0.004	0.000	0.000	0.000	0.000
239	A	257	CYS	0	-0.090	-0.049	15.770	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	258	THR	0	0.042	0.030	17.445	0.017	0.017	0.000	0.000	0.000	0.000
241	A	259	PRO	0	0.101	0.037	19.190	0.005	0.005	0.000	0.000	0.000	0.000
242	A	260	VAL	0	0.000	-0.001	18.041	0.009	0.009	0.000	0.000	0.000	0.000
243	A	261	GLN	0	-0.026	-0.024	13.508	0.042	0.042	0.000	0.000	0.000	0.000
244	A	262	LEU	0	0.015	0.007	16.505	0.017	0.017	0.000	0.000	0.000	0.000
245	A	263	ALA	0	-0.001	0.012	18.672	0.017	0.017	0.000	0.000	0.000	0.000
246	A	264	LEU	0	-0.003	0.004	13.666	0.011	0.011	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.012	-0.009	14.635	0.026	0.026	0.000	0.000	0.000	0.000
248	A	266	TRP	0	0.034	0.016	15.602	0.019	0.019	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.043	0.031	18.087	0.016	0.016	0.000	0.000	0.000	0.000
250	A	268	LEU	0	-0.027	-0.017	11.825	0.026	0.026	0.000	0.000	0.000	0.000
251	A	269	HIS	0	-0.062	-0.041	13.333	0.031	0.031	0.000	0.000	0.000	0.000
252	A	270	GLN	0	-0.015	0.001	16.535	0.014	0.014	0.000	0.000	0.000	0.000
253	A	271	GLY	0	0.022	0.012	17.616	0.002	0.002	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.994	-0.999	14.713	0.226	0.226	0.000	0.000	0.000	0.000
255	A	273	ASP	-1	-0.771	-0.850	15.852	0.183	0.183	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.013	0.002	17.405	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.032	-0.016	13.267	0.023	0.023	0.000	0.000	0.000	0.000
258	A	276	PRO	0	0.003	0.019	14.521	-0.031	-0.031	0.000	0.000	0.000	0.000
259	A	277	ILE	0	-0.001	0.002	14.440	0.024	0.024	0.000	0.000	0.000	0.000
260	A	278	PRO	0	0.003	0.010	14.125	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	279	GLY	0	0.066	0.038	15.097	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	280	THR	0	-0.085	-0.054	15.435	0.034	0.034	0.000	0.000	0.000	0.000
263	A	281	THR	0	0.075	0.040	17.270	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	282	LYS	1	0.908	0.957	17.738	0.312	0.312	0.000	0.000	0.000	0.000
265	A	283	ILE	0	0.119	0.051	12.060	0.030	0.030	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.991	1.001	13.107	0.484	0.484	0.000	0.000	0.000	0.000
267	A	285	ASN	0	-0.018	-0.011	14.781	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	286	LEU	0	0.069	0.055	9.664	0.100	0.100	0.000	0.000	0.000	0.000
269	A	287	HIS	0	-0.016	-0.028	8.835	0.362	0.362	0.000	0.000	0.000	0.000
270	A	288	ASN	0	-0.094	-0.051	11.164	0.144	0.144	0.000	0.000	0.000	0.000
271	A	289	ASN	0	0.036	0.014	12.954	0.111	0.111	0.000	0.000	0.000	0.000
272	A	290	VAL	0	0.044	0.023	6.582	0.125	0.125	0.000	0.000	0.000	0.000
273	A	291	GLY	0	-0.013	-0.007	8.483	0.119	0.119	0.000	0.000	0.000	0.000
274	A	292	ALA	0	0.012	-0.004	10.077	0.073	0.073	0.000	0.000	0.000	0.000
275	A	293	LEU	0	0.022	0.021	6.622	0.054	0.054	0.000	0.000	0.000	0.000
276	A	294	LYS	1	0.867	0.953	7.971	0.069	0.069	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.026	-0.017	8.809	0.056	0.056	0.000	0.000	0.000	0.000
278	A	296	LYS	1	0.837	0.915	8.418	0.077	0.077	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.008	-0.003	13.398	0.003	0.003	0.000	0.000	0.000	0.000
280	A	298	THR	0	-0.019	-0.021	17.024	0.008	0.008	0.000	0.000	0.000	0.000
281	A	299	LYS	1	0.892	0.915	19.607	-0.091	-0.091	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.807	-0.902	22.313	0.068	0.068	0.000	0.000	0.000	0.000
283	A	301	ASP	-1	-0.790	-0.871	20.264	0.044	0.044	0.000	0.000	0.000	0.000
284	A	302	LEU	0	0.016	0.011	18.504	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	303	LYS	1	0.873	0.933	22.298	-0.032	-0.032	0.000	0.000	0.000	0.000
286	A	304	GLU	-1	-0.825	-0.903	24.502	0.008	0.008	0.000	0.000	0.000	0.000
287	A	305	ILE	0	-0.013	-0.022	20.606	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.026	-0.029	24.829	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	307	ASP	-1	-0.851	-0.901	26.638	0.013	0.013	0.000	0.000	0.000	0.000
290	A	308	ALA	0	-0.098	-0.029	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	309	VAL	0	-0.069	-0.043	27.228	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	310	PRO	0	-0.032	-0.013	30.174	0.004	0.004	0.000	0.000	0.000	0.000
293	A	311	LEU	0	0.023	0.006	30.492	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	312	ASP	-1	-0.884	-0.949	33.602	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	313	GLU	-1	-1.021	-1.003	35.948	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	314	VAL	0	-0.019	-0.007	39.568	0.004	0.004	0.000	0.000	0.000	0.000
297	A	315	ALA	0	0.009	0.002	36.418	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	316	GLY	0	0.048	0.026	34.911	0.001	0.001	0.000	0.000	0.000	0.000
299	A	317	GLU	-1	-1.014	-1.002	35.589	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	318	SER	0	0.074	0.044	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	319	ILE	0	-0.050	-0.020	36.390	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	320	HIS	1	0.813	0.877	31.908	0.061	0.061	0.000	0.000	0.000	0.000
303	A	321	GLU	-1	-0.888	-0.900	36.566	-0.070	-0.070	0.000	0.000	0.000	0.000
304	A	322	VAL	0	0.012	-0.008	35.233	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	323	ILE	0	-0.043	-0.019	36.212	0.004	0.004	0.000	0.000	0.000	0.000
306	A	324	ALA	0	0.004	0.002	37.827	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	325	VAL	0	-0.026	-0.018	38.760	0.000	0.000	0.000	0.000	0.000	0.000
308	A	326	THR	0	-0.035	-0.026	41.480	0.000	0.000	0.000	0.000	0.000	0.000
309	A	327	ASN	0	0.046	-0.002	42.377	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	328	TRP	0	0.025	0.013	44.076	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	329	LYS	1	0.899	0.979	42.678	0.097	0.097	0.000	0.000	0.000	0.000
312	A	330	PHE	0	0.052	-0.004	40.494	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	ALA	0	0.005	0.035	43.185	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	332	ASN	0	-0.062	-0.040	44.531	0.001	0.001	0.000	0.000	0.000	0.000
315	A	333	THR	0	0.056	0.018	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	334	PRO	0	-0.026	-0.014	43.528	0.001	0.001	0.000	0.000	0.000	0.000
317	A	335	PRO	0	-0.001	0.011	46.213	0.004	0.004	0.000	0.000	0.000	0.000
318	A	336	LEU	0	0.014	0.011	48.946	-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:0:HIS)