FMO DATABASE

FMODB ID: G6GL1

Calculation Name: 4GN2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid

Ligand 3-letter code: KCX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4GN2

Chain ID: A

ChEMBL ID:

UniProt ID: Q7WZC7

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge	KCX=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2954342.338085
FMO2-HF: Nuclear repulsion	2863401.073746
FMO2-HF: Total energy	-90941.264339
FMO2-MP2: Total energy	-91207.120054

3D Structure Molmil

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:34:MET)

Summations of interaction energy for fragment #1(A:34: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.
-8.317	-4.161	8.036	-4.106	-8.086	-0.026

Interaction energy analysis for fragmet #1(A:34:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.002

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	36	GLU	-1	-0.888	-0.945	3.145	-6.331	-3.946	0.017	-0.901	-1.500	0.006
4	A	37	CYS	0	-0.047	-0.018	4.918	0.611	0.669	-0.002	-0.008	-0.048	0.000
5	A	38	THR	0	-0.014	-0.010	8.649	0.129	0.129	0.000	0.000	0.000	0.000
6	A	39	LEU	0	-0.008	-0.007	11.168	0.032	0.032	0.000	0.000	0.000	0.000
7	A	40	VAL	0	0.004	-0.004	14.667	0.036	0.036	0.000	0.000	0.000	0.000
8	A	41	ALA	0	0.026	0.024	17.868	0.009	0.009	0.000	0.000	0.000	0.000
9	A	42	ASP	-1	-0.788	-0.897	21.440	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	43	ALA	0	-0.012	-0.024	24.888	0.008	0.008	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.003	0.018	26.285	0.014	0.014	0.000	0.000	0.000	0.000
12	A	45	SER	0	-0.003	-0.017	28.337	0.006	0.006	0.000	0.000	0.000	0.000
13	A	46	GLY	0	-0.034	-0.025	25.931	0.010	0.010	0.000	0.000	0.000	0.000
14	A	47	GLN	0	-0.019	0.001	24.957	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.805	-0.888	18.400	-0.545	-0.545	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.039	-0.029	20.541	0.017	0.017	0.000	0.000	0.000	0.000
17	A	50	TYR	0	0.020	-0.001	11.869	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	51	ARG	1	0.817	0.888	13.659	0.583	0.583	0.000	0.000	0.000	0.000
19	A	52	LYS	1	0.943	0.985	7.654	1.685	1.685	0.000	0.000	0.000	0.000
20	A	53	GLY	0	0.038	0.014	8.180	-0.239	-0.239	0.000	0.000	0.000	0.000
21	A	54	ALA	0	-0.009	-0.003	8.472	0.386	0.386	0.000	0.000	0.000	0.000
22	A	56	ASP	-1	-0.848	-0.919	12.658	-0.393	-0.393	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.925	0.963	10.352	0.267	0.267	0.000	0.000	0.000	0.000
24	A	58	ALA	0	-0.016	-0.014	12.109	-0.093	-0.093	0.000	0.000	0.000	0.000
25	A	59	PHE	0	0.005	-0.008	7.861	0.066	0.066	0.000	0.000	0.000	0.000
26	A	60	ALA	0	0.016	0.024	12.658	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	61	PRO	0	0.048	0.055	13.986	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	62	MET	0	0.011	0.042	13.997	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	63	SER	0	-0.018	-0.037	16.987	0.000	0.000	0.000	0.000	0.000	0.000
30	A	64	THR	0	-0.046	-0.044	15.908	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	65	PHE	0	0.028	-0.004	18.746	0.003	0.003	0.000	0.000	0.000	0.000
32	A	66	KCX	-1	-0.778	-0.860	21.153	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.058	0.042	21.754	0.003	0.003	0.000	0.000	0.000	0.000
34	A	68	PRO	0	-0.030	-0.016	22.857	0.012	0.012	0.000	0.000	0.000	0.000
35	A	69	LEU	0	-0.008	-0.002	24.921	0.016	0.016	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.057	0.036	27.270	0.013	0.013	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.012	0.009	28.388	0.008	0.008	0.000	0.000	0.000	0.000
38	A	72	MET	0	-0.050	-0.019	27.350	0.013	0.013	0.000	0.000	0.000	0.000
39	A	73	GLY	0	0.025	-0.005	31.484	0.008	0.008	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.043	-0.042	31.623	0.004	0.004	0.000	0.000	0.000	0.000
41	A	75	ASP	-1	-0.828	-0.883	34.653	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	76	ALA	0	-0.065	-0.030	35.941	0.006	0.006	0.000	0.000	0.000	0.000
43	A	77	GLY	0	0.039	0.019	37.736	0.006	0.006	0.000	0.000	0.000	0.000
44	A	78	ILE	0	-0.101	-0.038	36.053	0.004	0.004	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.066	-0.036	31.441	0.003	0.003	0.000	0.000	0.000	0.000
46	A	80	VAL	0	0.013	0.002	36.106	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	81	ASP	-1	-0.763	-0.886	37.079	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	82	ALA	0	0.043	0.035	34.053	0.000	0.000	0.000	0.000	0.000	0.000
49	A	83	HIS	1	0.777	0.886	34.122	0.072	0.072	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.041	-0.007	36.628	0.010	0.010	0.000	0.000	0.000	0.000
51	A	85	PRO	0	0.081	0.050	35.884	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	86	ARG	1	1.009	0.989	35.941	0.036	0.036	0.000	0.000	0.000	0.000
53	A	87	TRP	0	-0.044	-0.026	32.853	0.005	0.005	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.791	-0.884	35.177	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	89	TYR	0	0.010	0.017	30.664	0.002	0.002	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.963	0.978	34.520	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	91	PRO	0	0.031	0.010	34.325	0.001	0.001	0.000	0.000	0.000	0.000
58	A	92	GLU	-1	-0.895	-0.949	33.789	0.026	0.026	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.106	-0.057	31.419	0.000	0.000	0.000	0.000	0.000	0.000
60	A	94	ASN	0	-0.055	-0.012	29.022	0.002	0.002	0.000	0.000	0.000	0.000
61	A	95	GLY	0	0.060	0.018	27.207	0.002	0.002	0.000	0.000	0.000	0.000
62	A	96	TYR	0	0.024	0.005	20.333	0.014	0.014	0.000	0.000	0.000	0.000
63	A	97	ALA	0	0.049	0.022	25.351	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	98	PHE	0	0.004	-0.004	22.200	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	99	GLN	0	0.018	0.006	21.759	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	100	GLN	0	-0.072	-0.010	27.003	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.936	0.975	28.212	0.050	0.050	0.000	0.000	0.000	0.000
68	A	102	THR	0	-0.023	-0.036	32.162	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	103	THR	0	-0.073	-0.026	29.483	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	104	ASP	-1	-0.796	-0.891	32.268	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	105	PRO	0	0.062	0.027	30.953	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	106	THR	0	0.017	-0.006	29.363	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	107	ILE	0	-0.093	-0.042	28.382	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	108	TRP	0	-0.046	-0.027	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	109	GLU	-1	-0.806	-0.919	24.436	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.881	0.942	23.336	0.114	0.114	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.903	-0.973	23.161	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	112	SER	0	-0.052	-0.017	20.440	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	113	ILE	0	-0.069	-0.018	22.587	0.015	0.015	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.058	0.020	21.642	0.001	0.001	0.000	0.000	0.000	0.000
81	A	115	TRP	0	-0.024	-0.036	24.597	0.001	0.001	0.000	0.000	0.000	0.000
82	A	116	TYR	0	-0.011	-0.007	28.110	0.002	0.002	0.000	0.000	0.000	0.000
83	A	117	SER	0	0.057	-0.010	24.611	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	118	GLN	0	-0.048	-0.023	25.737	0.002	0.002	0.000	0.000	0.000	0.000
85	A	119	GLN	0	0.004	0.009	29.232	0.008	0.008	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.005	0.013	29.612	0.003	0.003	0.000	0.000	0.000	0.000
87	A	121	THR	0	-0.003	-0.023	28.366	0.001	0.001	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.921	0.950	30.698	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	123	LYS	1	0.888	0.959	34.266	0.019	0.019	0.000	0.000	0.000	0.000
90	A	124	MET	0	-0.025	0.010	31.340	0.000	0.000	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.024	0.019	35.068	0.001	0.001	0.000	0.000	0.000	0.000
92	A	126	GLN	0	0.031	-0.006	32.970	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	127	LYS	1	0.973	0.984	34.038	0.018	0.018	0.000	0.000	0.000	0.000
94	A	128	ARG	1	0.891	0.957	35.606	0.035	0.035	0.000	0.000	0.000	0.000
95	A	129	PHE	0	0.087	0.044	26.108	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ALA	0	0.010	-0.004	30.684	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	131	ALA	0	-0.027	-0.009	31.562	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	132	TYR	0	-0.028	-0.051	30.662	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	133	VAL	0	-0.007	0.005	25.853	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	134	ALA	0	-0.026	-0.013	27.861	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	135	GLY	0	-0.010	-0.002	30.197	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	136	PHE	0	-0.042	-0.046	27.027	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	137	GLY	0	0.010	0.032	27.124	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	138	TYR	0	-0.021	-0.014	20.098	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	139	GLY	0	0.015	-0.011	20.258	0.014	0.014	0.000	0.000	0.000	0.000
106	A	140	ASN	0	-0.020	-0.025	20.001	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	141	GLY	0	0.031	0.025	21.824	0.015	0.015	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.840	-0.893	22.330	0.055	0.055	0.000	0.000	0.000	0.000
109	A	143	ILE	0	-0.001	-0.002	23.190	0.004	0.004	0.000	0.000	0.000	0.000
110	A	144	SER	0	-0.047	-0.048	24.946	0.008	0.008	0.000	0.000	0.000	0.000
111	A	145	GLY	0	0.004	-0.011	23.898	0.001	0.001	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.921	-0.961	22.416	0.142	0.142	0.000	0.000	0.000	0.000
113	A	147	PRO	0	-0.004	-0.016	22.882	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.011	0.016	25.906	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	149	LYS	1	0.897	0.945	25.790	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	150	SER	0	0.020	0.027	29.555	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	151	ASN	0	0.016	-0.001	25.674	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	152	GLY	0	0.087	0.040	26.256	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	153	LEU	0	-0.037	-0.017	26.780	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.043	-0.019	27.730	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	155	HIS	0	0.089	0.039	23.600	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	156	SER	0	-0.001	0.020	22.193	0.003	0.003	0.000	0.000	0.000	0.000
123	A	157	TRP	0	-0.019	-0.007	20.105	0.011	0.011	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.075	-0.038	18.602	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	159	GLY	0	0.015	-0.006	15.852	0.027	0.027	0.000	0.000	0.000	0.000
126	A	160	SER	0	-0.010	-0.007	16.670	0.042	0.042	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.052	-0.024	18.336	0.013	0.013	0.000	0.000	0.000	0.000
128	A	162	LEU	0	0.009	0.029	20.001	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.872	0.923	14.698	-0.134	-0.134	0.000	0.000	0.000	0.000
130	A	164	ILE	0	0.004	0.010	15.814	0.003	0.003	0.000	0.000	0.000	0.000
131	A	165	SER	0	0.024	0.027	14.037	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	166	PRO	0	0.026	-0.007	11.696	0.048	0.048	0.000	0.000	0.000	0.000
133	A	167	GLU	-1	-0.819	-0.907	14.772	-0.403	-0.403	0.000	0.000	0.000	0.000
134	A	168	GLY	0	-0.034	-0.023	17.803	0.041	0.041	0.000	0.000	0.000	0.000
135	A	169	GLN	0	0.012	-0.004	15.572	0.060	0.060	0.000	0.000	0.000	0.000
136	A	170	VAL	0	0.018	0.010	17.307	0.031	0.031	0.000	0.000	0.000	0.000
137	A	171	ARG	1	0.965	0.987	19.989	0.290	0.290	0.000	0.000	0.000	0.000
138	A	172	PHE	0	0.067	0.027	22.308	0.023	0.023	0.000	0.000	0.000	0.000
139	A	173	VAL	0	-0.005	-0.006	20.762	0.019	0.019	0.000	0.000	0.000	0.000
140	A	174	ARG	1	0.879	0.939	23.526	0.260	0.260	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.898	-0.942	25.709	-0.164	-0.164	0.000	0.000	0.000	0.000
142	A	176	LEU	0	-0.055	-0.020	25.738	0.016	0.016	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.032	-0.024	25.323	0.013	0.013	0.000	0.000	0.000	0.000
144	A	178	SER	0	-0.061	-0.019	29.132	0.011	0.011	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.066	-0.028	31.530	0.012	0.012	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.918	0.947	31.533	0.148	0.148	0.000	0.000	0.000	0.000
147	A	181	LEU	0	0.008	0.020	27.813	0.004	0.004	0.000	0.000	0.000	0.000
148	A	182	PRO	0	-0.039	-0.004	31.446	0.006	0.006	0.000	0.000	0.000	0.000
149	A	183	ALA	0	-0.005	-0.013	33.665	0.006	0.006	0.000	0.000	0.000	0.000
150	A	184	SER	0	0.018	0.013	35.538	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	185	LYS	1	0.970	0.977	36.009	0.090	0.090	0.000	0.000	0.000	0.000
152	A	186	ASP	-1	-0.900	-0.951	35.912	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	187	ALA	0	0.006	0.007	34.375	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	188	GLN	0	-0.002	0.001	31.639	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	189	GLN	0	0.040	0.005	31.398	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	190	MET	0	-0.003	0.026	32.856	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	191	THR	0	0.017	0.003	27.688	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	192	VAL	0	-0.023	-0.011	28.084	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	193	SER	0	-0.083	-0.050	28.603	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	194	ILE	0	-0.009	-0.005	28.582	0.002	0.002	0.000	0.000	0.000	0.000
161	A	195	LEU	0	-0.032	0.008	22.922	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	196	PRO	0	-0.034	-0.004	22.481	0.004	0.004	0.000	0.000	0.000	0.000
163	A	197	HIS	0	0.053	0.019	23.972	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	198	PHE	0	-0.080	-0.054	20.954	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	ALA	0	0.041	0.027	22.922	0.004	0.004	0.000	0.000	0.000	0.000
166	A	200	ALA	0	-0.021	-0.010	19.978	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.004	0.002	21.896	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	202	ASP	-1	-0.898	-0.946	24.574	-0.196	-0.196	0.000	0.000	0.000	0.000
169	A	203	TRP	0	-0.039	-0.014	22.796	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	204	ALA	0	0.035	0.022	24.592	0.001	0.001	0.000	0.000	0.000	0.000
171	A	205	VAL	0	-0.049	-0.046	19.769	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	206	GLN	0	0.002	-0.008	22.869	0.024	0.024	0.000	0.000	0.000	0.000
173	A	207	GLY	0	0.023	0.001	19.800	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	208	LYS	1	0.835	0.933	19.103	0.225	0.225	0.000	0.000	0.000	0.000
175	A	209	THR	0	-0.017	-0.009	15.439	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	210	GLY	0	0.038	0.015	14.338	0.057	0.057	0.000	0.000	0.000	0.000
177	A	211	THR	0	-0.001	-0.009	12.172	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	212	GLY	0	0.021	0.007	11.831	0.044	0.044	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.084	-0.032	10.499	0.009	0.009	0.000	0.000	0.000	0.000
180	A	214	PHE	0	0.007	0.007	5.815	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	215	ILE	0	0.021	0.030	10.478	0.148	0.148	0.000	0.000	0.000	0.000
182	A	216	ASP	-1	-0.837	-0.925	7.558	2.505	2.505	0.000	0.000	0.000	0.000
183	A	217	ALA	0	-0.016	-0.033	9.338	-0.197	-0.197	0.000	0.000	0.000	0.000
184	A	218	ARG	1	0.907	0.957	6.974	-2.419	-2.419	0.000	0.000	0.000	0.000
185	A	219	GLY	0	0.024	0.019	11.896	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	220	ALA	0	0.009	0.018	9.609	-0.167	-0.167	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.941	0.970	10.394	-0.409	-0.409	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.045	0.019	6.130	0.113	0.113	0.000	0.000	0.000	0.000
189	A	223	PRO	0	-0.039	-0.011	5.171	-0.234	-0.234	0.000	0.000	0.000	0.000
190	A	224	LEU	0	0.006	-0.009	6.582	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	225	GLY	0	-0.027	-0.018	7.920	0.130	0.130	0.000	0.000	0.000	0.000
192	A	226	TRP	0	-0.013	-0.021	9.457	-0.286	-0.286	0.000	0.000	0.000	0.000
193	A	227	PHE	0	0.008	-0.009	12.116	0.091	0.091	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.003	0.016	14.293	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	229	GLY	0	0.041	0.024	16.983	0.048	0.048	0.000	0.000	0.000	0.000
196	A	230	TRP	0	-0.005	0.002	20.282	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	231	ALA	0	-0.005	-0.007	21.340	0.003	0.003	0.000	0.000	0.000	0.000
198	A	232	THR	0	-0.023	-0.010	23.343	0.003	0.003	0.000	0.000	0.000	0.000
199	A	233	HIS	0	0.062	0.028	26.548	0.002	0.002	0.000	0.000	0.000	0.000
200	A	234	GLU	-1	-0.903	-0.945	28.274	-0.171	-0.171	0.000	0.000	0.000	0.000
201	A	235	GLU	-1	-0.918	-0.950	31.765	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	236	ARG	1	0.849	0.946	25.335	0.265	0.265	0.000	0.000	0.000	0.000
203	A	237	ARG	1	0.946	0.957	26.184	0.207	0.207	0.000	0.000	0.000	0.000
204	A	238	VAL	0	-0.041	-0.006	20.971	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	239	VAL	0	0.001	-0.005	20.382	0.014	0.014	0.000	0.000	0.000	0.000
206	A	240	PHE	0	-0.039	-0.015	15.708	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	241	ALA	0	0.007	-0.006	14.345	0.052	0.052	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.838	0.944	5.587	1.970	1.970	0.000	0.000	0.000	0.000
209	A	243	MET	0	-0.028	-0.008	7.787	0.289	0.289	0.000	0.000	0.000	0.000
210	A	244	THR	0	-0.052	-0.019	4.347	-0.547	-0.444	-0.001	-0.017	-0.085	0.000
211	A	245	ALA	0	0.042	0.010	4.003	0.606	0.847	-0.001	-0.046	-0.194	0.000
212	A	246	GLY	0	0.035	0.036	2.646	-1.847	0.823	1.032	-1.607	-2.096	-0.019
213	A	247	GLY	0	0.007	-0.018	2.251	-3.553	-4.586	6.950	-2.084	-3.833	-0.013
214	A	248	ALA	0	0.007	-0.008	3.188	-0.102	-0.370	0.041	0.557	-0.330	0.000
215	A	249	ALA	0	-0.035	-0.016	5.869	-0.312	-0.312	0.000	0.000	0.000	0.000
216	A	250	GLY	0	0.057	0.035	8.554	0.069	0.069	0.000	0.000	0.000	0.000
217	A	251	ALA	0	0.006	-0.002	10.202	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.046	-0.024	12.668	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	253	PRO	0	-0.002	-0.006	11.717	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	254	ALA	0	0.068	0.025	8.254	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.031	0.020	9.987	-0.165	-0.165	0.000	0.000	0.000	0.000
222	A	256	PRO	0	-0.039	-0.034	12.628	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	257	ALA	0	0.067	0.053	9.819	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.048	-0.033	9.288	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	259	ARG	1	0.883	0.930	10.261	0.271	0.271	0.000	0.000	0.000	0.000
226	A	260	ASP	-1	-0.792	-0.882	13.171	-0.315	-0.315	0.000	0.000	0.000	0.000
227	A	261	ALA	0	-0.039	-0.023	9.460	0.009	0.009	0.000	0.000	0.000	0.000
228	A	262	PHE	0	0.000	-0.011	11.400	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	263	LEU	0	-0.016	-0.012	13.131	0.044	0.044	0.000	0.000	0.000	0.000
230	A	264	LYS	1	0.951	0.973	12.753	0.482	0.482	0.000	0.000	0.000	0.000
231	A	265	ALA	0	-0.010	-0.001	12.725	0.027	0.027	0.000	0.000	0.000	0.000
232	A	266	LEU	0	-0.009	0.005	14.870	0.019	0.019	0.000	0.000	0.000	0.000
233	A	267	PRO	0	0.023	0.003	17.668	0.014	0.014	0.000	0.000	0.000	0.000
234	A	268	ASP	-1	-0.913	-0.952	17.239	-0.400	-0.400	0.000	0.000	0.000	0.000
235	A	269	LEU	0	-0.075	-0.051	14.121	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	270	ALA	0	0.017	0.000	18.232	0.023	0.023	0.000	0.000	0.000	0.000
237	A	271	LYS	1	0.909	0.972	21.315	0.368	0.368	0.000	0.000	0.000	0.000
238	A	272	ALA	0	-0.043	-0.010	20.753	0.024	0.024	0.000	0.000	0.000	0.000
239	A	273	PHE	0	-0.025	0.007	19.704	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:MET)