FMO DATABASE

FMODB ID: N9QVQ

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2958176.413328
FMO2-HF: Nuclear repulsion	2867234.30995
FMO2-HF: Total energy	-90942.103378
FMO2-MP2: Total energy	-91207.979684

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.
-6.005	-4.454	8.111	-1.537	-8.125	-0.024

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 : 0.011 / q_NPA : 0.012

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	-0.806	-0.901	3.873	-3.330	-1.450	-0.008	-0.819	-1.053	0.004
4	A	37	CYS	0	-0.116	-0.059	5.712	0.645	0.645	0.000	0.000	0.000	0.000
5	A	38	THR	0	-0.005	-0.018	9.406	0.145	0.145	0.000	0.000	0.000	0.000
6	A	39	LEU	0	-0.017	-0.011	11.787	0.006	0.006	0.000	0.000	0.000	0.000
7	A	40	VAL	0	0.003	-0.008	15.349	0.037	0.037	0.000	0.000	0.000	0.000
8	A	41	ALA	0	0.021	0.016	18.737	0.000	0.000	0.000	0.000	0.000	0.000
9	A	42	ASP	-1	-0.751	-0.843	22.307	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	43	ALA	0	-0.008	-0.017	25.868	0.007	0.007	0.000	0.000	0.000	0.000
11	A	44	ALA	0	0.025	0.031	27.372	0.013	0.013	0.000	0.000	0.000	0.000
12	A	45	SER	0	-0.026	-0.047	29.411	0.004	0.004	0.000	0.000	0.000	0.000
13	A	46	GLY	0	-0.030	-0.019	26.699	0.009	0.009	0.000	0.000	0.000	0.000
14	A	47	GLN	0	-0.003	0.002	25.667	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.788	-0.870	19.053	-0.602	-0.602	0.000	0.000	0.000	0.000
16	A	49	LEU	0	-0.045	-0.021	21.148	0.019	0.019	0.000	0.000	0.000	0.000
17	A	50	TYR	0	0.011	-0.004	12.508	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	51	ARG	1	0.781	0.842	14.255	0.639	0.639	0.000	0.000	0.000	0.000
19	A	52	LYS	1	0.937	0.993	7.557	2.390	2.390	0.000	0.000	0.000	0.000
20	A	53	GLY	0	0.046	0.016	8.750	-0.244	-0.244	0.000	0.000	0.000	0.000
21	A	54	ALA	0	0.003	0.007	8.538	0.411	0.411	0.000	0.000	0.000	0.000
22	A	56	ASP	-1	-0.735	-0.848	12.812	-0.515	-0.515	0.000	0.000	0.000	0.000
23	A	57	LYS	1	0.805	0.884	10.583	0.636	0.636	0.000	0.000	0.000	0.000
24	A	58	ALA	0	-0.007	-0.008	12.522	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	59	PHE	0	0.023	0.001	7.997	0.059	0.059	0.000	0.000	0.000	0.000
26	A	60	ALA	0	0.028	0.023	12.665	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	61	PRO	0	0.035	0.040	13.842	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	62	MET	0	0.005	0.023	13.799	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	63	SER	0	-0.040	-0.061	16.788	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	64	THR	0	-0.058	-0.024	15.954	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	65	PHE	0	0.023	-0.005	18.753	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	66	KCX	-1	-0.767	-0.805	21.143	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	67	VAL	0	0.089	0.055	21.981	0.005	0.005	0.000	0.000	0.000	0.000
34	A	68	PRO	0	-0.033	-0.014	23.036	0.008	0.008	0.000	0.000	0.000	0.000
35	A	69	LEU	0	-0.004	-0.004	25.094	0.015	0.015	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.033	0.012	27.429	0.012	0.012	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.005	0.011	28.592	0.008	0.008	0.000	0.000	0.000	0.000
38	A	72	MET	0	-0.036	-0.019	27.284	0.013	0.013	0.000	0.000	0.000	0.000
39	A	73	GLY	0	0.018	0.005	31.607	0.009	0.009	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.041	-0.039	31.894	0.004	0.004	0.000	0.000	0.000	0.000
41	A	75	ASP	-1	-0.771	-0.833	34.792	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	76	ALA	0	-0.061	-0.034	35.742	0.006	0.006	0.000	0.000	0.000	0.000
43	A	77	GLY	0	0.013	0.011	37.442	0.006	0.006	0.000	0.000	0.000	0.000
44	A	78	ILE	0	-0.087	-0.037	36.120	0.005	0.005	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.056	-0.029	31.724	0.004	0.004	0.000	0.000	0.000	0.000
46	A	80	VAL	0	-0.001	-0.008	36.435	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	81	ASP	-1	-0.739	-0.871	37.495	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	82	ALA	0	0.065	0.038	34.044	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	HIS	1	0.773	0.877	33.832	0.068	0.068	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.045	-0.004	36.380	0.012	0.012	0.000	0.000	0.000	0.000
51	A	85	PRO	0	0.070	0.039	36.305	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	86	ARG	1	0.926	0.942	35.616	0.029	0.029	0.000	0.000	0.000	0.000
53	A	87	TRP	0	-0.049	-0.030	32.820	0.005	0.005	0.000	0.000	0.000	0.000
54	A	88	ASP	-1	-0.790	-0.880	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	89	TYR	0	-0.002	0.009	30.744	0.002	0.002	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.862	0.914	34.516	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	91	PRO	0	0.032	0.021	34.097	0.003	0.003	0.000	0.000	0.000	0.000
58	A	92	GLU	-1	-0.784	-0.885	33.672	0.054	0.054	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.082	-0.051	31.771	0.000	0.000	0.000	0.000	0.000	0.000
60	A	94	ASN	0	-0.050	-0.015	28.470	0.001	0.001	0.000	0.000	0.000	0.000
61	A	95	GLY	0	0.055	0.029	26.927	0.007	0.007	0.000	0.000	0.000	0.000
62	A	96	TYR	0	0.013	0.001	21.029	0.016	0.016	0.000	0.000	0.000	0.000
63	A	97	ALA	0	0.063	0.028	25.064	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	98	PHE	0	-0.001	-0.008	21.768	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	99	GLN	0	-0.019	-0.013	22.723	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	100	GLN	0	-0.064	-0.009	27.219	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.858	0.913	28.131	0.022	0.022	0.000	0.000	0.000	0.000
68	A	102	THR	0	-0.012	-0.034	32.351	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	103	THR	0	-0.071	-0.034	29.945	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	104	ASP	-1	-0.762	-0.860	32.232	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	105	PRO	0	0.085	0.040	30.938	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	106	THR	0	0.016	-0.002	29.444	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	107	ILE	0	-0.098	-0.040	28.434	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	108	TRP	0	-0.043	-0.030	26.269	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	109	GLU	-1	-0.772	-0.911	24.092	-0.144	-0.144	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.832	0.910	23.497	0.075	0.075	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.807	-0.890	23.299	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	112	SER	0	0.005	0.000	20.643	0.006	0.006	0.000	0.000	0.000	0.000
79	A	113	ILE	0	-0.040	-0.009	22.766	0.020	0.020	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.052	0.022	21.477	0.000	0.000	0.000	0.000	0.000	0.000
81	A	115	TRP	0	-0.012	-0.030	24.503	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	TYR	0	0.004	-0.003	28.026	0.000	0.000	0.000	0.000	0.000	0.000
83	A	117	SER	0	0.068	-0.008	24.586	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	118	GLN	0	-0.029	-0.002	25.498	0.001	0.001	0.000	0.000	0.000	0.000
85	A	119	GLN	0	-0.020	0.005	29.033	0.005	0.005	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.021	0.018	29.896	0.000	0.000	0.000	0.000	0.000	0.000
87	A	121	THR	0	-0.013	-0.035	28.196	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.874	0.912	29.771	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	123	LYS	1	0.873	0.966	34.117	0.001	0.001	0.000	0.000	0.000	0.000
90	A	124	MET	0	-0.023	0.011	30.933	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	125	GLY	0	0.039	0.022	35.072	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	GLN	0	0.022	-0.010	32.611	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	127	LYS	1	0.967	0.983	33.985	0.009	0.009	0.000	0.000	0.000	0.000
94	A	128	ARG	1	0.888	0.967	35.601	0.028	0.028	0.000	0.000	0.000	0.000
95	A	129	PHE	0	0.064	0.023	26.096	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ALA	0	0.014	0.000	30.662	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	131	ALA	0	-0.023	-0.004	31.590	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	132	TYR	0	-0.013	-0.041	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	133	VAL	0	-0.009	-0.003	25.860	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	134	ALA	0	-0.026	-0.012	27.790	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.001	0.007	30.066	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	136	PHE	0	-0.047	-0.046	27.072	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	137	GLY	0	0.015	0.026	26.844	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	138	TYR	0	-0.029	-0.035	19.507	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	139	GLY	0	-0.006	-0.010	20.475	0.015	0.015	0.000	0.000	0.000	0.000
106	A	140	ASN	0	-0.001	-0.015	20.566	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	141	GLY	0	0.032	0.026	22.274	0.015	0.015	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.840	-0.892	22.591	0.076	0.076	0.000	0.000	0.000	0.000
109	A	143	ILE	0	0.007	0.007	23.441	0.008	0.008	0.000	0.000	0.000	0.000
110	A	144	SER	0	-0.014	-0.031	25.252	0.010	0.010	0.000	0.000	0.000	0.000
111	A	145	GLY	0	0.009	-0.015	24.257	0.000	0.000	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.856	-0.943	22.399	0.226	0.226	0.000	0.000	0.000	0.000
113	A	147	PRO	0	-0.009	-0.020	23.193	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.012	0.024	26.258	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	149	LYS	1	0.856	0.932	25.647	-0.200	-0.200	0.000	0.000	0.000	0.000
116	A	150	SER	0	0.018	0.022	29.507	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	151	ASN	0	0.016	0.002	25.427	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	152	GLY	0	0.074	0.043	25.941	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	153	LEU	0	-0.024	0.001	26.553	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.046	-0.030	27.399	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	155	HIS	0	0.072	0.040	23.535	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	156	SER	0	-0.013	0.012	21.995	0.010	0.010	0.000	0.000	0.000	0.000
123	A	157	TRP	0	-0.007	-0.014	19.849	0.016	0.016	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.068	-0.020	18.227	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	159	GLY	0	0.004	-0.013	15.981	0.039	0.039	0.000	0.000	0.000	0.000
126	A	160	SER	0	-0.015	-0.004	16.886	0.045	0.045	0.000	0.000	0.000	0.000
127	A	161	SER	0	-0.044	-0.023	18.931	0.018	0.018	0.000	0.000	0.000	0.000
128	A	162	LEU	0	0.004	0.026	20.215	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.791	0.864	15.498	-0.112	-0.112	0.000	0.000	0.000	0.000
130	A	164	ILE	0	-0.002	0.013	16.021	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	165	SER	0	0.027	0.032	14.080	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.001	-0.024	11.661	0.054	0.054	0.000	0.000	0.000	0.000
133	A	167	GLU	-1	-0.755	-0.860	14.737	-0.425	-0.425	0.000	0.000	0.000	0.000
134	A	168	GLY	0	-0.039	-0.009	17.857	0.044	0.044	0.000	0.000	0.000	0.000
135	A	169	GLN	0	0.033	0.020	15.625	0.067	0.067	0.000	0.000	0.000	0.000
136	A	170	VAL	0	0.024	0.010	17.783	0.029	0.029	0.000	0.000	0.000	0.000
137	A	171	ARG	1	0.895	0.945	20.353	0.344	0.344	0.000	0.000	0.000	0.000
138	A	172	PHE	0	0.071	0.027	22.356	0.023	0.023	0.000	0.000	0.000	0.000
139	A	173	VAL	0	0.001	-0.004	21.158	0.021	0.021	0.000	0.000	0.000	0.000
140	A	174	ARG	1	0.887	0.943	24.046	0.276	0.276	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.860	-0.911	26.221	-0.170	-0.170	0.000	0.000	0.000	0.000
142	A	176	LEU	0	-0.032	-0.008	25.894	0.016	0.016	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.023	-0.022	25.748	0.012	0.012	0.000	0.000	0.000	0.000
144	A	178	SER	0	-0.091	-0.043	29.521	0.007	0.007	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.069	-0.035	31.977	0.012	0.012	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.872	0.930	31.664	0.172	0.172	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.008	0.010	27.738	0.002	0.002	0.000	0.000	0.000	0.000
148	A	182	PRO	0	-0.032	-0.008	31.518	0.006	0.006	0.000	0.000	0.000	0.000
149	A	183	ALA	0	-0.016	-0.018	33.434	0.008	0.008	0.000	0.000	0.000	0.000
150	A	184	SER	0	-0.013	-0.030	35.340	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	185	LYS	1	0.886	0.918	36.167	0.089	0.089	0.000	0.000	0.000	0.000
152	A	186	ASP	-1	-0.846	-0.922	36.131	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	187	ALA	0	0.048	0.038	34.491	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	188	GLN	0	0.001	0.009	31.790	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	189	GLN	0	0.039	0.016	31.753	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	190	MET	0	-0.007	0.018	33.135	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	191	THR	0	0.004	-0.002	27.847	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	192	VAL	0	-0.024	-0.012	28.541	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	193	SER	0	-0.065	-0.043	29.282	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	194	ILE	0	-0.020	-0.009	28.499	0.000	0.000	0.000	0.000	0.000	0.000
161	A	195	LEU	0	-0.036	0.006	23.040	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	PRO	0	-0.034	-0.007	22.540	0.003	0.003	0.000	0.000	0.000	0.000
163	A	197	HIS	0	0.035	0.015	24.195	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	198	PHE	0	-0.071	-0.051	21.220	0.002	0.002	0.000	0.000	0.000	0.000
165	A	199	ALA	0	0.035	0.020	23.548	0.008	0.008	0.000	0.000	0.000	0.000
166	A	200	ALA	0	-0.021	-0.012	20.980	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.005	0.002	22.750	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	202	ASP	-1	-0.894	-0.949	25.330	-0.239	-0.239	0.000	0.000	0.000	0.000
169	A	203	TRP	0	-0.039	-0.009	24.043	0.006	0.006	0.000	0.000	0.000	0.000
170	A	204	ALA	0	0.064	0.041	25.543	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	205	VAL	0	-0.053	-0.046	20.742	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	206	GLN	0	0.010	0.001	23.668	0.022	0.022	0.000	0.000	0.000	0.000
173	A	207	GLY	0	0.023	0.000	20.302	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	208	LYS	1	0.787	0.908	19.683	0.178	0.178	0.000	0.000	0.000	0.000
175	A	209	THR	0	-0.005	-0.004	15.633	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	210	GLY	0	0.024	0.008	14.693	0.056	0.056	0.000	0.000	0.000	0.000
177	A	211	THR	0	-0.015	-0.021	12.073	-0.106	-0.106	0.000	0.000	0.000	0.000
178	A	212	GLY	0	0.030	0.011	11.851	0.013	0.013	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.055	-0.015	10.313	0.032	0.032	0.000	0.000	0.000	0.000
180	A	214	PHE	0	-0.025	-0.005	6.071	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	215	ILE	0	0.028	0.019	11.074	0.220	0.220	0.000	0.000	0.000	0.000
182	A	216	ASP	-1	-0.775	-0.895	7.871	2.528	2.528	0.000	0.000	0.000	0.000
183	A	217	ALA	0	-0.009	-0.006	9.872	-0.230	-0.230	0.000	0.000	0.000	0.000
184	A	218	ARG	1	0.835	0.907	6.864	-2.365	-2.365	0.000	0.000	0.000	0.000
185	A	219	GLY	0	0.029	0.021	12.009	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	220	ALA	0	0.001	0.011	8.874	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	221	LYS	1	0.934	0.957	10.586	-0.690	-0.690	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.019	0.018	6.603	0.137	0.137	0.000	0.000	0.000	0.000
189	A	223	PRO	0	-0.013	0.001	5.157	-0.547	-0.547	0.000	0.000	0.000	0.000
190	A	224	LEU	0	-0.001	-0.011	6.465	0.044	0.044	0.000	0.000	0.000	0.000
191	A	225	GLY	0	-0.025	-0.013	8.099	0.109	0.109	0.000	0.000	0.000	0.000
192	A	226	TRP	0	-0.003	-0.016	9.454	-0.303	-0.303	0.000	0.000	0.000	0.000
193	A	227	PHE	0	0.006	-0.001	12.112	0.099	0.099	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.005	0.013	14.599	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	229	GLY	0	0.024	0.007	17.334	0.051	0.051	0.000	0.000	0.000	0.000
196	A	230	TRP	0	-0.009	-0.003	20.708	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	231	ALA	0	-0.001	0.002	22.565	0.005	0.005	0.000	0.000	0.000	0.000
198	A	232	THR	0	-0.031	-0.021	24.499	0.005	0.005	0.000	0.000	0.000	0.000
199	A	233	HIS	0	0.043	0.019	27.358	0.005	0.005	0.000	0.000	0.000	0.000
200	A	234	GLU	-1	-0.864	-0.924	29.374	-0.192	-0.192	0.000	0.000	0.000	0.000
201	A	235	GLU	-1	-0.958	-0.973	32.711	-0.172	-0.172	0.000	0.000	0.000	0.000
202	A	236	ARG	1	0.818	0.912	26.452	0.298	0.298	0.000	0.000	0.000	0.000
203	A	237	ARG	1	0.930	0.954	27.330	0.211	0.211	0.000	0.000	0.000	0.000
204	A	238	VAL	0	-0.034	-0.010	22.472	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	239	VAL	0	-0.004	-0.004	21.229	0.014	0.014	0.000	0.000	0.000	0.000
206	A	240	PHE	0	-0.010	-0.004	16.751	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	241	ALA	0	-0.003	-0.008	14.730	0.061	0.061	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.842	0.943	6.842	1.957	1.957	0.000	0.000	0.000	0.000
209	A	243	MET	0	-0.018	-0.005	8.124	0.295	0.295	0.000	0.000	0.000	0.000
210	A	244	THR	0	-0.019	-0.012	4.304	-0.620	-0.535	-0.001	-0.018	-0.066	0.000
211	A	245	ALA	0	0.010	0.009	4.206	0.564	0.772	-0.001	-0.036	-0.171	0.000
212	A	246	GLY	0	0.025	0.016	2.710	-3.052	-0.611	0.817	-1.456	-1.802	-0.016
213	A	247	GLY	0	0.001	-0.022	2.289	-4.678	-3.902	7.246	-3.467	-4.555	-0.012
214	A	248	ALA	0	0.005	-0.009	3.557	1.282	-2.557	0.058	4.259	-0.478	0.000
215	A	249	ALA	0	-0.014	-0.008	5.576	-0.555	-0.555	0.000	0.000	0.000	0.000
216	A	250	GLY	0	0.052	0.021	8.194	0.076	0.076	0.000	0.000	0.000	0.000
217	A	251	ALA	0	-0.004	-0.003	9.876	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.023	-0.005	12.190	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	253	PRO	0	0.002	-0.009	11.441	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	254	ALA	0	0.063	0.024	8.522	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.046	0.028	10.222	-0.186	-0.186	0.000	0.000	0.000	0.000
222	A	256	PRO	0	-0.051	-0.035	12.751	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	257	ALA	0	0.052	0.043	9.819	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.049	-0.026	9.448	-0.145	-0.145	0.000	0.000	0.000	0.000
225	A	259	ARG	1	0.869	0.895	10.596	0.263	0.263	0.000	0.000	0.000	0.000
226	A	260	ASP	-1	-0.779	-0.856	14.114	-0.361	-0.361	0.000	0.000	0.000	0.000
227	A	261	ALA	0	-0.024	-0.010	10.500	0.002	0.002	0.000	0.000	0.000	0.000
228	A	262	PHE	0	-0.007	-0.010	12.393	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	263	LEU	0	-0.019	-0.012	14.220	0.039	0.039	0.000	0.000	0.000	0.000
230	A	264	LYS	1	0.956	0.978	14.099	0.623	0.623	0.000	0.000	0.000	0.000
231	A	265	ALA	0	-0.022	-0.004	13.463	0.017	0.017	0.000	0.000	0.000	0.000
232	A	266	LEU	0	0.002	0.007	15.602	0.021	0.021	0.000	0.000	0.000	0.000
233	A	267	PRO	0	0.023	0.006	18.695	0.021	0.021	0.000	0.000	0.000	0.000
234	A	268	ASP	-1	-0.875	-0.926	17.611	-0.476	-0.476	0.000	0.000	0.000	0.000
235	A	269	LEU	0	-0.070	-0.044	14.708	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	270	ALA	0	0.024	0.013	18.799	0.026	0.026	0.000	0.000	0.000	0.000
237	A	271	LYS	1	0.842	0.920	21.234	0.451	0.451	0.000	0.000	0.000	0.000
238	A	272	ALA	0	0.004	0.022	21.211	0.021	0.021	0.000	0.000	0.000	0.000
239	A	273	PHE	0	-0.048	-0.016	20.030	0.042	0.042	0.000	0.000	0.000	0.000

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