FMO DATABASE

FMODB ID: 85M8Y

Calculation Name: 4GN2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid

ligand 3-letter code: KCX

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:

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	239
LigandCharge	KCX=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2956631.051038
FMO2-HF: Nuclear repulsion	2865689.248302
FMO2-HF: Total energy	-90941.802736
FMO2-MP2: Total energy	-91207.708654

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: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.
-8.499	-3.68	5.637	-2.902	-7.551	-0.016

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 : 0.000 / q_NPA : 0.000

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	-0.863	-0.937	3.336	-5.741	-3.380	0.010	-0.972	-1.399	0.005
4	A	37	CYS	0	-0.055	-0.017	4.946	0.608	0.667	-0.002	-0.009	-0.047	0.000
5	A	38	THR	0	-0.008	-0.011	8.677	0.209	0.209	0.000	0.000	0.000	0.000
6	A	39	LEU	0	-0.011	-0.006	11.194	0.021	0.021	0.000	0.000	0.000	0.000
7	A	40	VAL	0	0.009	-0.004	14.695	0.050	0.050	0.000	0.000	0.000	0.000
8	A	41	ALA	0	0.025	0.024	17.894	0.006	0.006	0.000	0.000	0.000	0.000
9	A	42	ASP	-1	-0.738	-0.839	21.467	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	43	ALA	0	-0.010	-0.017	24.914	0.006	0.006	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.021	0.030	26.308	0.013	0.013	0.000	0.000	0.000	0.000
12	A	45	SER	0	-0.018	-0.043	28.535	0.004	0.004	0.000	0.000	0.000	0.000
13	A	46	GLY	0	-0.050	-0.034	25.957	0.009	0.009	0.000	0.000	0.000	0.000
14	A	47	GLN	0	-0.015	0.003	24.985	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.794	-0.876	18.467	-0.714	-0.714	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.038	-0.026	20.559	0.022	0.022	0.000	0.000	0.000	0.000
17	A	50	TYR	0	0.019	-0.002	12.145	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	51	ARG	1	0.788	0.848	13.716	0.780	0.780	0.000	0.000	0.000	0.000
19	A	52	LYS	1	0.951	0.991	7.224	2.101	2.101	0.000	0.000	0.000	0.000
20	A	53	GLY	0	0.038	0.012	8.166	-0.263	-0.263	0.000	0.000	0.000	0.000
21	A	54	ALA	0	-0.013	-0.005	8.456	0.451	0.451	0.000	0.000	0.000	0.000
22	A	56	ASP	-1	-0.755	-0.860	12.686	-0.718	-0.718	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.823	0.894	10.685	0.845	0.845	0.000	0.000	0.000	0.000
24	A	58	ALA	0	-0.015	-0.014	12.454	-0.093	-0.093	0.000	0.000	0.000	0.000
25	A	59	PHE	0	0.030	0.005	7.987	0.046	0.046	0.000	0.000	0.000	0.000
26	A	60	ALA	0	0.009	0.022	13.002	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	61	PRO	0	0.044	0.047	14.090	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	62	MET	0	-0.005	0.023	13.786	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	63	SER	0	-0.029	-0.058	16.826	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	64	THR	0	-0.059	-0.029	15.765	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	65	PHE	0	0.037	-0.001	18.595	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	66	KCX	-1	-0.780	-0.835	20.788	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.059	0.042	21.574	0.005	0.005	0.000	0.000	0.000	0.000
34	A	68	PRO	0	-0.029	-0.009	22.757	0.014	0.014	0.000	0.000	0.000	0.000
35	A	69	LEU	0	-0.001	-0.003	24.896	0.019	0.019	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.046	0.027	27.118	0.016	0.016	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.002	0.013	28.171	0.010	0.010	0.000	0.000	0.000	0.000
38	A	72	MET	0	-0.044	-0.015	27.429	0.016	0.016	0.000	0.000	0.000	0.000
39	A	73	GLY	0	0.014	-0.008	31.321	0.010	0.010	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.036	-0.038	31.498	0.006	0.006	0.000	0.000	0.000	0.000
41	A	75	ASP	-1	-0.789	-0.855	34.486	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	76	ALA	0	-0.079	-0.040	35.776	0.007	0.007	0.000	0.000	0.000	0.000
43	A	77	GLY	0	0.036	0.018	37.563	0.007	0.007	0.000	0.000	0.000	0.000
44	A	78	ILE	0	-0.100	-0.038	35.824	0.006	0.006	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.059	-0.030	31.304	0.005	0.005	0.000	0.000	0.000	0.000
46	A	80	VAL	0	0.007	-0.005	35.972	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	81	ASP	-1	-0.754	-0.882	36.986	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	82	ALA	0	0.063	0.040	33.958	0.000	0.000	0.000	0.000	0.000	0.000
49	A	83	HIS	1	0.767	0.873	34.041	0.071	0.071	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.038	0.006	36.548	0.013	0.013	0.000	0.000	0.000	0.000
51	A	85	PRO	0	0.081	0.045	35.740	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	86	ARG	1	0.964	0.974	35.625	0.028	0.028	0.000	0.000	0.000	0.000
53	A	87	TRP	0	-0.057	-0.030	32.745	0.005	0.005	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.778	-0.873	35.105	0.000	0.000	0.000	0.000	0.000	0.000
55	A	89	TYR	0	-0.002	0.002	30.701	0.000	0.000	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.927	0.971	34.457	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	91	PRO	0	0.030	0.013	34.253	0.002	0.002	0.000	0.000	0.000	0.000
58	A	92	GLU	-1	-0.844	-0.937	33.850	0.047	0.047	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.103	-0.058	31.369	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	94	ASN	0	-0.042	-0.005	28.914	0.004	0.004	0.000	0.000	0.000	0.000
61	A	95	GLY	0	0.048	0.021	27.134	0.004	0.004	0.000	0.000	0.000	0.000
62	A	96	TYR	0	0.022	0.003	20.769	0.023	0.023	0.000	0.000	0.000	0.000
63	A	97	ALA	0	0.051	0.021	25.247	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	98	PHE	0	0.010	-0.003	21.784	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	99	GLN	0	-0.009	-0.006	22.006	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	100	GLN	0	-0.069	-0.012	26.970	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.889	0.927	28.055	0.019	0.019	0.000	0.000	0.000	0.000
68	A	102	THR	0	-0.019	-0.036	32.113	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	103	THR	0	-0.075	-0.030	29.472	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	104	ASP	-1	-0.782	-0.881	32.201	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	105	PRO	0	0.075	0.030	30.832	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	106	THR	0	0.014	-0.005	29.273	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	107	ILE	0	-0.097	-0.044	28.321	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	108	TRP	0	-0.032	-0.021	25.955	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	109	GLU	-1	-0.786	-0.913	24.028	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.825	0.911	23.266	0.067	0.067	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.820	-0.908	23.127	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	112	SER	0	-0.009	0.002	20.357	0.000	0.000	0.000	0.000	0.000	0.000
79	A	113	ILE	0	-0.069	-0.019	22.514	0.022	0.022	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.066	0.022	21.522	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	115	TRP	0	-0.014	-0.029	24.495	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	116	TYR	0	0.007	-0.004	28.019	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	117	SER	0	0.058	-0.005	24.424	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	118	GLN	0	-0.037	-0.013	25.667	0.002	0.002	0.000	0.000	0.000	0.000
85	A	119	GLN	0	-0.005	0.012	29.092	0.005	0.005	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.008	0.009	29.702	0.001	0.001	0.000	0.000	0.000	0.000
87	A	121	THR	0	-0.006	-0.027	28.343	0.000	0.000	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.891	0.932	29.978	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	123	LYS	1	0.881	0.960	34.231	0.017	0.017	0.000	0.000	0.000	0.000
90	A	124	MET	0	-0.029	0.007	30.934	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.028	0.020	35.093	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	GLN	0	0.029	-0.010	33.213	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	127	LYS	1	0.971	0.984	34.326	0.035	0.035	0.000	0.000	0.000	0.000
94	A	128	ARG	1	0.908	0.971	35.855	0.050	0.050	0.000	0.000	0.000	0.000
95	A	129	PHE	0	0.076	0.034	26.311	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	130	ALA	0	0.011	-0.003	30.893	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	131	ALA	0	-0.027	-0.010	31.914	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	132	TYR	0	-0.019	-0.040	30.825	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	133	VAL	0	-0.005	0.006	26.115	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	134	ALA	0	-0.028	-0.013	28.177	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	135	GLY	0	-0.008	0.000	30.568	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	136	PHE	0	-0.051	-0.050	27.023	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	137	GLY	0	0.007	0.032	27.356	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	138	TYR	0	-0.032	-0.025	19.691	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	139	GLY	0	0.024	-0.009	20.634	0.015	0.015	0.000	0.000	0.000	0.000
106	A	140	ASN	0	-0.012	-0.021	20.349	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	141	GLY	0	0.031	0.027	22.149	0.020	0.020	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.840	-0.887	22.645	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	143	ILE	0	0.000	0.005	23.499	0.006	0.006	0.000	0.000	0.000	0.000
110	A	144	SER	0	-0.041	-0.050	25.222	0.016	0.016	0.000	0.000	0.000	0.000
111	A	145	GLY	0	-0.002	-0.013	24.167	0.008	0.008	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.877	-0.943	22.606	0.164	0.164	0.000	0.000	0.000	0.000
113	A	147	PRO	0	-0.003	-0.015	23.091	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.011	0.017	26.072	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	149	LYS	1	0.872	0.940	25.653	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	150	SER	0	0.012	0.021	29.748	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	151	ASN	0	0.013	-0.010	25.863	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	152	GLY	0	0.094	0.046	26.546	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	153	LEU	0	-0.035	-0.004	27.047	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.038	-0.021	27.812	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	155	HIS	0	0.076	0.045	23.879	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	156	SER	0	0.002	0.006	22.438	0.002	0.002	0.000	0.000	0.000	0.000
123	A	157	TRP	0	-0.039	-0.019	20.314	0.001	0.001	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.070	-0.035	18.671	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	159	GLY	0	0.017	-0.005	16.135	0.041	0.041	0.000	0.000	0.000	0.000
126	A	160	SER	0	-0.001	-0.003	16.946	0.045	0.045	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.039	-0.021	18.587	0.001	0.001	0.000	0.000	0.000	0.000
128	A	162	LEU	0	0.003	0.025	20.284	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.827	0.897	15.232	0.009	0.009	0.000	0.000	0.000	0.000
130	A	164	ILE	0	-0.010	0.003	16.183	0.006	0.006	0.000	0.000	0.000	0.000
131	A	165	SER	0	0.027	0.029	14.417	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	166	PRO	0	0.020	-0.012	11.704	0.080	0.080	0.000	0.000	0.000	0.000
133	A	167	GLU	-1	-0.821	-0.893	14.793	-0.585	-0.585	0.000	0.000	0.000	0.000
134	A	168	GLY	0	-0.039	-0.016	17.828	0.059	0.059	0.000	0.000	0.000	0.000
135	A	169	GLN	0	0.025	0.001	15.469	0.094	0.094	0.000	0.000	0.000	0.000
136	A	170	VAL	0	0.022	0.011	17.361	0.045	0.045	0.000	0.000	0.000	0.000
137	A	171	ARG	1	0.962	0.978	20.010	0.432	0.432	0.000	0.000	0.000	0.000
138	A	172	PHE	0	0.070	0.028	22.176	0.031	0.031	0.000	0.000	0.000	0.000
139	A	173	VAL	0	-0.006	-0.006	20.777	0.028	0.028	0.000	0.000	0.000	0.000
140	A	174	ARG	1	0.883	0.938	23.681	0.334	0.334	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.870	-0.927	25.730	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	176	LEU	0	-0.047	-0.015	25.756	0.021	0.021	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.032	-0.023	25.322	0.017	0.017	0.000	0.000	0.000	0.000
144	A	178	SER	0	-0.074	-0.036	29.149	0.012	0.012	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.064	-0.029	31.548	0.014	0.014	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.896	0.946	31.451	0.207	0.207	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.009	0.011	27.786	0.002	0.002	0.000	0.000	0.000	0.000
148	A	182	PRO	0	-0.038	-0.007	31.544	0.009	0.009	0.000	0.000	0.000	0.000
149	A	183	ALA	0	-0.015	-0.016	33.478	0.008	0.008	0.000	0.000	0.000	0.000
150	A	184	SER	0	0.002	-0.015	35.424	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	185	LYS	1	0.880	0.914	35.878	0.109	0.109	0.000	0.000	0.000	0.000
152	A	186	ASP	-1	-0.847	-0.924	35.924	-0.109	-0.109	0.000	0.000	0.000	0.000
153	A	187	ALA	0	0.037	0.031	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	188	GLN	0	0.005	0.009	31.537	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	189	GLN	0	0.049	0.025	31.408	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	190	MET	0	-0.006	0.024	32.865	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	191	THR	0	0.010	-0.002	27.609	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	VAL	0	-0.020	-0.009	28.090	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	193	SER	0	-0.073	-0.048	28.611	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	194	ILE	0	-0.020	-0.010	28.474	0.005	0.005	0.000	0.000	0.000	0.000
161	A	195	LEU	0	-0.033	0.012	22.865	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	PRO	0	-0.039	-0.012	22.472	0.006	0.006	0.000	0.000	0.000	0.000
163	A	197	HIS	0	0.036	0.013	23.975	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	198	PHE	0	-0.066	-0.047	20.971	0.007	0.007	0.000	0.000	0.000	0.000
165	A	199	ALA	0	0.038	0.027	22.937	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	ALA	0	-0.019	-0.011	19.972	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.005	0.003	21.903	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	202	ASP	-1	-0.903	-0.947	24.583	-0.216	-0.216	0.000	0.000	0.000	0.000
169	A	203	TRP	0	-0.037	-0.013	22.808	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	204	ALA	0	0.032	0.021	24.602	0.004	0.004	0.000	0.000	0.000	0.000
171	A	205	VAL	0	-0.050	-0.049	19.756	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	206	GLN	0	0.017	0.005	22.904	0.027	0.027	0.000	0.000	0.000	0.000
173	A	207	GLY	0	0.022	-0.001	19.808	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	208	LYS	1	0.840	0.941	19.233	0.229	0.229	0.000	0.000	0.000	0.000
175	A	209	THR	0	-0.009	-0.007	15.510	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	210	GLY	0	0.017	0.003	14.241	0.055	0.055	0.000	0.000	0.000	0.000
177	A	211	THR	0	-0.009	-0.015	11.970	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	212	GLY	0	0.026	0.010	11.726	0.035	0.035	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.069	-0.024	10.669	0.059	0.059	0.000	0.000	0.000	0.000
180	A	214	PHE	0	-0.010	0.007	5.879	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	215	ILE	0	0.023	0.027	10.765	0.245	0.245	0.000	0.000	0.000	0.000
182	A	216	ASP	-1	-0.773	-0.891	7.789	2.342	2.342	0.000	0.000	0.000	0.000
183	A	217	ALA	0	-0.010	-0.013	9.797	-0.169	-0.169	0.000	0.000	0.000	0.000
184	A	218	ARG	1	0.839	0.912	7.039	-2.011	-2.011	0.000	0.000	0.000	0.000
185	A	219	GLY	0	0.021	0.015	11.823	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	220	ALA	0	0.006	0.016	9.362	-0.112	-0.112	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.925	0.951	10.547	-0.655	-0.655	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.035	0.020	6.537	0.331	0.331	0.000	0.000	0.000	0.000
189	A	223	PRO	0	-0.033	-0.013	5.321	-0.487	-0.487	0.000	0.000	0.000	0.000
190	A	224	LEU	0	0.007	-0.010	6.510	-0.086	-0.086	0.000	0.000	0.000	0.000
191	A	225	GLY	0	-0.029	-0.019	7.815	0.167	0.167	0.000	0.000	0.000	0.000
192	A	226	TRP	0	-0.006	-0.015	9.317	-0.356	-0.356	0.000	0.000	0.000	0.000
193	A	227	PHE	0	0.011	-0.003	11.991	0.126	0.126	0.000	0.000	0.000	0.000
194	A	228	ILE	0	-0.001	0.014	14.299	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	229	GLY	0	0.041	0.026	16.994	0.062	0.062	0.000	0.000	0.000	0.000
196	A	230	TRP	0	-0.007	-0.003	20.295	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	231	ALA	0	-0.009	-0.009	21.349	0.009	0.009	0.000	0.000	0.000	0.000
198	A	232	THR	0	-0.016	-0.010	23.358	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	233	HIS	0	0.051	0.025	26.482	0.007	0.007	0.000	0.000	0.000	0.000
200	A	234	GLU	-1	-0.888	-0.938	28.291	-0.194	-0.194	0.000	0.000	0.000	0.000
201	A	235	GLU	-1	-0.928	-0.953	31.783	-0.182	-0.182	0.000	0.000	0.000	0.000
202	A	236	ARG	1	0.832	0.921	25.398	0.324	0.324	0.000	0.000	0.000	0.000
203	A	237	ARG	1	0.942	0.954	26.127	0.244	0.244	0.000	0.000	0.000	0.000
204	A	238	VAL	0	-0.039	-0.005	21.018	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	239	VAL	0	0.000	-0.003	20.451	0.019	0.019	0.000	0.000	0.000	0.000
206	A	240	PHE	0	-0.032	-0.015	15.822	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	241	ALA	0	0.002	-0.008	14.411	0.060	0.060	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.842	0.937	5.782	2.137	2.137	0.000	0.000	0.000	0.000
209	A	243	MET	0	-0.019	-0.002	8.383	0.341	0.341	0.000	0.000	0.000	0.000
210	A	244	THR	0	-0.023	-0.010	4.263	-0.687	-0.563	-0.001	-0.024	-0.099	0.000
211	A	245	ALA	0	0.014	0.000	3.911	0.830	1.052	-0.001	-0.036	-0.185	0.000
212	A	246	GLY	0	0.020	0.032	2.963	-1.671	0.161	0.514	-1.032	-1.314	-0.007
213	A	247	GLY	0	0.015	-0.019	2.220	-5.246	-3.637	5.076	-2.525	-4.159	-0.014
214	A	248	ALA	0	0.001	-0.013	3.703	-0.375	-1.763	0.041	1.696	-0.348	0.000
215	A	249	ALA	0	-0.027	-0.014	5.782	-0.553	-0.553	0.000	0.000	0.000	0.000
216	A	250	GLY	0	0.059	0.036	8.321	0.087	0.087	0.000	0.000	0.000	0.000
217	A	251	ALA	0	0.005	-0.002	9.606	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.038	-0.019	12.327	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	253	PRO	0	0.000	-0.007	11.410	0.009	0.009	0.000	0.000	0.000	0.000
220	A	254	ALA	0	0.063	0.021	8.208	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.042	0.029	9.983	-0.209	-0.209	0.000	0.000	0.000	0.000
222	A	256	PRO	0	-0.036	-0.032	12.583	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	257	ALA	0	0.051	0.046	9.831	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.046	-0.022	9.255	-0.126	-0.126	0.000	0.000	0.000	0.000
225	A	259	ARG	1	0.863	0.897	10.259	0.230	0.230	0.000	0.000	0.000	0.000
226	A	260	ASP	-1	-0.788	-0.864	13.356	-0.277	-0.277	0.000	0.000	0.000	0.000
227	A	261	ALA	0	-0.026	-0.011	9.416	0.010	0.010	0.000	0.000	0.000	0.000
228	A	262	PHE	0	-0.003	-0.015	11.402	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	263	LEU	0	-0.012	-0.007	13.141	0.042	0.042	0.000	0.000	0.000	0.000
230	A	264	LYS	1	0.950	0.973	13.214	0.470	0.470	0.000	0.000	0.000	0.000
231	A	265	ALA	0	-0.024	-0.009	12.721	0.031	0.031	0.000	0.000	0.000	0.000
232	A	266	LEU	0	0.000	0.009	14.883	0.015	0.015	0.000	0.000	0.000	0.000
233	A	267	PRO	0	0.034	0.012	17.684	0.012	0.012	0.000	0.000	0.000	0.000
234	A	268	ASP	-1	-0.855	-0.915	17.334	-0.413	-0.413	0.000	0.000	0.000	0.000
235	A	269	LEU	0	-0.072	-0.040	14.130	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	270	ALA	0	0.008	-0.001	18.220	0.020	0.020	0.000	0.000	0.000	0.000
237	A	271	LYS	1	0.837	0.916	21.003	0.414	0.414	0.000	0.000	0.000	0.000
238	A	272	ALA	0	-0.039	-0.006	20.702	0.026	0.026	0.000	0.000	0.000	0.000
239	A	273	PHE	0	-0.025	0.003	19.664	0.005	0.005	0.000	0.000	0.000	0.000

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