FMO DATABASE

FMODB ID: 2N65R

Calculation Name: 4FMR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FMR

Chain ID: A

ChEMBL ID:

UniProt ID: A6L2B2

Base Structure: X-ray

Registration Date: 2023-09-24

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2471752.891525
FMO2-HF: Nuclear repulsion	2383515.12886
FMO2-HF: Total energy	-88237.762664
FMO2-MP2: Total energy	-88495.567768

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-90.108	-90.46	25.097	-13.8	-10.944	-0.151

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.881

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	5	VAL	0	0.001	-0.007	3.855	7.243	8.900	-0.008	-0.820	-0.828	0.003
4	A	6	LEU	0	-0.014	0.000	6.788	0.719	0.719	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.858	0.920	9.855	19.566	19.566	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.025	-0.015	12.973	0.187	0.187	0.000	0.000	0.000	0.000
7	A	9	TRP	0	0.037	0.018	15.533	0.589	0.589	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.013	-0.001	19.025	-0.289	-0.289	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.028	-0.025	21.308	0.409	0.409	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.795	-0.885	24.479	-10.232	-10.232	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.028	-0.005	26.393	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	21	THR	0	-0.018	-0.019	30.086	0.071	0.071	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.850	-0.919	26.313	-10.435	-10.435	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.790	0.875	23.659	10.656	10.656	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.010	0.008	21.388	-0.267	-0.267	0.000	0.000	0.000	0.000
16	A	25	PHE	0	0.022	-0.001	16.513	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	26	GLN	0	-0.038	-0.019	18.647	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.012	0.005	12.927	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.833	-0.911	16.001	-16.326	-16.326	0.000	0.000	0.000	0.000
20	A	29	THR	0	-0.016	-0.015	17.161	-0.914	-0.914	0.000	0.000	0.000	0.000
21	A	30	THR	0	-0.042	-0.008	15.098	-0.211	-0.211	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.931	0.953	13.336	21.389	21.389	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.045	0.034	16.797	-0.718	-0.718	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.056	-0.036	12.874	-0.426	-0.426	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.723	-0.862	17.216	-15.102	-15.102	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.809	0.875	17.861	12.573	12.573	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.821	-0.880	19.344	-13.804	-13.804	0.000	0.000	0.000	0.000
28	A	37	ILE	0	-0.018	-0.019	15.378	-0.847	-0.847	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.063	-0.039	13.921	-1.696	-1.696	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.037	0.011	15.145	-1.018	-1.018	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.853	-0.901	16.609	-16.019	-16.019	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.873	0.939	11.142	22.902	22.902	0.000	0.000	0.000	0.000
33	A	42	MET	0	-0.038	-0.013	12.419	-1.406	-1.406	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.020	0.016	14.369	-0.301	-0.301	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.025	-0.014	13.624	0.057	0.057	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.866	0.932	6.953	33.616	33.616	0.000	0.000	0.000	0.000
37	A	46	ASN	0	-0.014	-0.006	12.185	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.046	0.021	15.097	0.728	0.728	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.010	0.015	18.156	0.874	0.874	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.059	-0.028	17.366	0.450	0.450	0.000	0.000	0.000	0.000
41	A	50	ARG	1	0.884	0.927	20.280	10.957	10.957	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.832	0.874	20.282	14.336	14.336	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.761	-0.878	22.414	-12.071	-12.071	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.019	-0.006	23.829	0.152	0.152	0.000	0.000	0.000	0.000
45	A	54	MET	0	-0.028	-0.014	18.954	-0.435	-0.435	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.024	0.011	21.446	-0.239	-0.239	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.016	0.012	23.135	0.059	0.059	0.000	0.000	0.000	0.000
48	A	57	GLY	0	-0.004	0.000	22.466	0.200	0.200	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.042	-0.025	18.350	-0.320	-0.320	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.807	-0.898	21.521	-13.012	-13.012	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.059	0.041	25.049	0.144	0.144	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.070	-0.033	18.213	-0.269	-0.269	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.866	-0.935	21.500	-14.096	-14.096	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.917	-0.954	24.259	-10.384	-10.384	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.031	0.016	26.198	0.196	0.196	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.052	-0.031	22.072	0.048	0.048	0.000	0.000	0.000	0.000
57	A	66	ALA	0	-0.001	-0.001	25.503	0.147	0.147	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.923	-0.962	28.034	-9.404	-9.404	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.027	0.021	27.491	0.267	0.267	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.076	-0.040	24.537	0.159	0.159	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.084	-0.046	28.979	0.321	0.321	0.000	0.000	0.000	0.000
62	A	71	ASN	0	-0.050	-0.023	32.352	0.606	0.606	0.000	0.000	0.000	0.000
63	A	72	GLY	0	-0.028	-0.004	32.372	0.219	0.219	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.926	-0.954	29.083	-10.604	-10.604	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.083	-0.067	26.500	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.050	0.047	22.006	-0.351	-0.351	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.006	-0.018	19.232	-0.635	-0.635	0.000	0.000	0.000	0.000
68	A	77	THR	0	0.007	0.010	17.010	-0.336	-0.336	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.004	-0.006	13.604	-0.378	-0.378	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.011	-0.005	10.505	-1.758	-1.758	0.000	0.000	0.000	0.000
71	A	80	PHE	0	0.038	0.015	13.414	-0.544	-0.544	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.937	0.981	16.792	13.277	13.277	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.017	-0.005	20.251	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.021	-0.015	23.456	0.144	0.144	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.046	0.048	27.274	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.035	-0.021	29.502	0.117	0.117	0.000	0.000	0.000	0.000
77	A	86	PHE	0	0.045	0.020	31.929	0.097	0.097	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.833	0.939	29.864	10.033	10.033	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.047	0.032	36.244	0.188	0.188	0.000	0.000	0.000	0.000
80	A	89	VAL	0	-0.006	-0.012	39.617	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.057	0.040	42.704	0.032	0.032	0.000	0.000	0.000	0.000
82	A	91	LYS	1	0.854	0.918	44.387	7.150	7.150	0.000	0.000	0.000	0.000
83	A	92	GLN	0	-0.008	-0.014	47.647	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.022	0.003	47.785	0.009	0.009	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.010	0.013	47.388	0.002	0.002	0.000	0.000	0.000	0.000
86	A	95	TRP	0	-0.008	0.000	37.446	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.775	-0.892	44.384	-6.890	-6.890	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.024	-0.003	42.561	-0.162	-0.162	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.002	0.018	42.363	-0.131	-0.131	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.122	-0.068	42.234	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.064	-0.036	39.655	0.025	0.025	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.018	-0.002	35.338	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	102	ILE	0	0.033	0.011	32.716	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	103	TYR	0	-0.022	-0.014	28.428	-0.187	-0.187	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.069	0.034	24.916	0.121	0.121	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.047	-0.011	25.797	-0.394	-0.394	0.000	0.000	0.000	0.000
97	A	106	LEU	0	0.050	0.009	20.404	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.035	-0.012	19.365	-0.254	-0.254	0.000	0.000	0.000	0.000
99	A	108	GLN	0	0.043	0.012	13.841	-1.039	-1.039	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.040	0.030	14.389	1.006	1.006	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.938	0.959	12.601	20.280	20.280	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.011	0.000	9.000	-1.538	-1.538	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.030	0.023	8.088	-4.732	-4.732	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.861	0.911	9.199	21.459	21.459	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.815	-0.885	8.308	-25.753	-25.753	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.015	0.007	4.953	-3.441	-3.441	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.014	-0.002	5.797	-4.935	-4.935	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.876	0.930	7.077	28.773	28.773	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.862	-0.897	1.658	-126.642	-128.213	17.554	-9.247	-6.736	-0.107
110	A	119	THR	0	-0.029	-0.016	1.984	-23.536	-24.229	7.552	-3.729	-3.130	-0.047
111	A	120	ARG	1	0.841	0.910	3.864	29.708	29.963	-0.001	-0.004	-0.250	0.000
112	A	121	VAL	0	0.030	0.008	6.160	-1.207	-1.207	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.865	-0.917	9.744	-20.359	-20.359	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.018	0.003	11.704	0.447	0.447	0.000	0.000	0.000	0.000
115	A	124	LEU	0	0.007	0.002	15.268	0.452	0.452	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.037	0.034	17.890	0.678	0.678	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.818	-0.892	20.764	-11.031	-11.031	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.883	0.943	22.076	13.190	13.190	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.016	0.009	24.813	0.352	0.352	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.028	-0.017	27.962	0.498	0.498	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.803	0.895	28.400	10.020	10.020	0.000	0.000	0.000	0.000
122	A	131	PHE	0	-0.030	-0.025	30.255	0.328	0.328	0.000	0.000	0.000	0.000
123	A	132	TYR	0	0.032	0.016	26.686	-0.319	-0.319	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.067	0.057	26.702	0.310	0.310	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.026	-0.019	25.808	-0.449	-0.449	0.000	0.000	0.000	0.000
126	A	135	SER	0	0.011	-0.002	24.898	-0.455	-0.455	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.079	0.025	26.708	0.354	0.354	0.000	0.000	0.000	0.000
128	A	137	GLN	0	-0.009	0.010	28.222	0.113	0.113	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.668	-0.791	29.794	-9.791	-9.791	0.000	0.000	0.000	0.000
130	A	139	ALA	0	-0.040	-0.020	31.431	0.038	0.038	0.000	0.000	0.000	0.000
131	A	140	THR	0	-0.024	-0.003	33.570	0.349	0.349	0.000	0.000	0.000	0.000
132	A	141	THR	0	0.011	-0.029	28.864	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.784	0.883	30.398	9.408	9.408	0.000	0.000	0.000	0.000
134	A	143	ALA	0	0.043	0.049	25.589	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.007	-0.038	25.677	0.290	0.290	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.846	-0.891	20.808	-14.092	-14.092	0.000	0.000	0.000	0.000
137	A	146	PHE	0	-0.071	-0.043	21.707	-0.403	-0.403	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.020	0.003	23.492	0.104	0.104	0.000	0.000	0.000	0.000
139	A	148	ALA	0	-0.041	-0.038	25.068	0.381	0.381	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.015	-0.015	28.786	-0.169	-0.169	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.049	0.025	31.767	0.233	0.233	0.000	0.000	0.000	0.000
142	A	151	GLY	0	-0.001	-0.013	34.051	0.143	0.143	0.000	0.000	0.000	0.000
143	A	152	ARG	1	0.850	0.926	35.087	8.704	8.704	0.000	0.000	0.000	0.000
144	A	153	ASN	0	0.039	0.016	36.004	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.019	0.015	27.467	-0.202	-0.202	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.040	-0.011	32.369	0.398	0.398	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.000	0.002	29.540	-0.458	-0.458	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.042	0.025	30.053	0.428	0.428	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.037	0.002	29.741	-0.470	-0.470	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.799	0.927	30.453	9.934	9.934	0.000	0.000	0.000	0.000
151	A	160	ASN	0	-0.017	-0.029	32.764	0.106	0.106	0.000	0.000	0.000	0.000
152	A	161	LEU	0	0.046	0.014	31.276	0.001	0.001	0.000	0.000	0.000	0.000
153	A	162	THR	0	0.001	0.021	35.360	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.057	0.056	37.801	0.010	0.010	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.020	0.011	40.119	0.216	0.216	0.000	0.000	0.000	0.000
156	A	165	GLY	0	-0.021	-0.023	42.576	-0.146	-0.146	0.000	0.000	0.000	0.000
157	A	166	THR	0	-0.018	-0.016	44.798	0.140	0.140	0.000	0.000	0.000	0.000
158	A	167	ASP	-1	-0.824	-0.875	41.703	-7.568	-7.568	0.000	0.000	0.000	0.000
159	A	168	PRO	0	0.052	0.016	43.159	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	169	SER	0	-0.061	-0.049	37.907	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.055	-0.026	38.524	-0.246	-0.246	0.000	0.000	0.000	0.000
162	A	171	GLY	0	0.055	0.032	38.551	0.191	0.191	0.000	0.000	0.000	0.000
163	A	172	VAL	0	-0.015	-0.004	33.361	-0.224	-0.224	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.032	-0.019	32.905	0.137	0.137	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.037	0.016	29.594	-0.296	-0.296	0.000	0.000	0.000	0.000
166	A	175	ALA	0	0.010	0.013	28.013	0.233	0.233	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.038	0.027	27.238	-0.573	-0.573	0.000	0.000	0.000	0.000
168	A	177	ALA	0	-0.008	-0.021	22.518	0.034	0.034	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.006	0.013	24.060	-0.316	-0.316	0.000	0.000	0.000	0.000
170	A	179	THR	0	0.002	0.005	25.667	0.335	0.335	0.000	0.000	0.000	0.000
171	A	180	GLY	0	-0.014	0.004	27.890	0.255	0.255	0.000	0.000	0.000	0.000
172	A	181	THR	0	-0.014	-0.025	29.172	0.358	0.358	0.000	0.000	0.000	0.000
173	A	182	VAL	0	-0.031	-0.016	31.662	-0.214	-0.214	0.000	0.000	0.000	0.000
174	A	183	THR	0	0.040	0.030	33.101	0.403	0.403	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.783	0.877	34.598	7.865	7.865	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.021	-0.013	33.856	0.113	0.113	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.868	-0.933	38.034	-7.209	-7.209	0.000	0.000	0.000	0.000
178	A	187	ASN	0	0.010	-0.021	41.305	-0.268	-0.268	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.871	-0.925	42.978	-6.831	-6.831	0.000	0.000	0.000	0.000
180	A	189	MET	0	-0.074	-0.032	40.301	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.066	-0.028	38.609	-0.277	-0.277	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.001	0.000	40.413	0.137	0.137	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.037	-0.011	39.750	0.140	0.140	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.018	-0.002	39.706	-0.430	-0.430	0.000	0.000	0.000	0.000
185	A	194	GLU	-1	-0.750	-0.843	39.111	-7.671	-7.671	0.000	0.000	0.000	0.000
186	A	195	PRO	0	0.000	-0.006	37.930	-0.256	-0.256	0.000	0.000	0.000	0.000
187	A	196	SER	0	-0.054	-0.055	34.079	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.820	0.872	34.234	7.827	7.827	0.000	0.000	0.000	0.000
189	A	198	LEU	0	-0.001	0.032	34.572	0.249	0.249	0.000	0.000	0.000	0.000
190	A	199	ILE	0	-0.036	-0.027	35.505	-0.250	-0.250	0.000	0.000	0.000	0.000
191	A	200	ILE	0	0.001	0.001	32.565	0.186	0.186	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.014	0.018	36.308	-0.200	-0.200	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.003	-0.002	31.380	0.026	0.026	0.000	0.000	0.000	0.000
194	A	203	PRO	0	0.023	-0.001	35.224	0.127	0.127	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.023	-0.006	35.949	-0.218	-0.218	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.038	-0.009	37.233	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.058	-0.021	32.055	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.845	-0.907	29.787	-10.074	-10.074	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.809	-0.871	27.124	-11.733	-11.733	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.030	0.011	24.666	-0.259	-0.259	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.856	-0.897	21.018	-14.768	-14.768	0.000	0.000	0.000	0.000
202	A	211	TYR	0	-0.049	-0.047	23.913	0.443	0.443	0.000	0.000	0.000	0.000
203	A	212	MET	0	-0.032	-0.015	21.689	-0.362	-0.362	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.017	0.023	25.822	0.549	0.549	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.023	-0.009	27.815	-0.423	-0.423	0.000	0.000	0.000	0.000
206	A	215	VAL	0	0.006	0.023	30.332	0.350	0.350	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.048	0.024	33.198	-0.268	-0.268	0.000	0.000	0.000	0.000
208	A	217	THR	0	0.010	-0.020	35.827	0.321	0.321	0.000	0.000	0.000	0.000
209	A	218	GLN	0	0.062	0.022	38.646	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	219	TYR	0	-0.015	-0.007	38.622	0.124	0.124	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.860	0.923	39.333	6.913	6.913	0.000	0.000	0.000	0.000
212	A	221	GLY	0	-0.019	-0.015	38.164	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	222	GLY	0	0.049	0.029	38.822	0.152	0.152	0.000	0.000	0.000	0.000
214	A	223	GLY	0	0.022	0.016	41.011	0.095	0.095	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.015	0.009	44.383	-0.043	-0.043	0.000	0.000	0.000	0.000
216	A	225	ALA	0	0.017	0.013	46.737	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	226	LEU	0	0.054	0.030	44.441	-0.160	-0.160	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.041	-0.011	38.883	0.090	0.090	0.000	0.000	0.000	0.000
219	A	228	LYS	1	0.966	0.979	43.068	6.666	6.666	0.000	0.000	0.000	0.000
220	A	229	THR	0	0.026	0.011	39.529	0.138	0.138	0.000	0.000	0.000	0.000
221	A	230	PRO	0	-0.023	-0.015	38.232	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.847	0.948	34.507	8.581	8.581	0.000	0.000	0.000	0.000
223	A	232	SER	0	0.033	-0.012	31.921	0.185	0.185	0.000	0.000	0.000	0.000
224	A	233	THR	0	-0.054	-0.028	28.840	-0.372	-0.372	0.000	0.000	0.000	0.000
225	A	234	SER	0	0.031	-0.006	25.995	0.261	0.261	0.000	0.000	0.000	0.000
226	A	235	HIS	1	0.785	0.886	21.532	13.505	13.505	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.032	-0.053	19.507	0.387	0.387	0.000	0.000	0.000	0.000
228	A	237	ILE	0	-0.058	-0.017	22.890	0.129	0.129	0.000	0.000	0.000	0.000
229	A	238	TYR	0	0.009	0.006	21.997	-0.153	-0.153	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.068	-0.047	24.511	0.344	0.344	0.000	0.000	0.000	0.000
231	A	240	GLY	0	0.060	0.041	28.080	-0.118	-0.118	0.000	0.000	0.000	0.000
232	A	241	GLY	0	0.043	0.003	28.999	0.323	0.323	0.000	0.000	0.000	0.000
233	A	242	ALA	0	-0.036	-0.012	32.431	0.008	0.008	0.000	0.000	0.000	0.000
234	A	243	PRO	0	-0.054	-0.018	35.307	0.148	0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)