FMO DATABASE

FMODB ID: 1NZ6Z

Calculation Name: 3USW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3USW

Chain ID: A

ChEMBL ID:

UniProt ID: O25119

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2135196.85994
FMO2-HF: Nuclear repulsion	2052096.230583
FMO2-HF: Total energy	-83100.629357
FMO2-MP2: Total energy	-83343.046399

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:117:LYS)

Summations of interaction energy for fragment #1(A:117: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.
-101.506	-99.894	31.209	-13.423	-19.396	-0.124

Interaction energy analysis for fragmet #1(A:117:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.895

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	119	PHE	0	0.079	0.050	3.548	-0.670	1.431	0.017	-0.898	-1.220	-0.001
4	A	120	ALA	0	0.018	0.007	6.297	3.609	3.609	0.000	0.000	0.000	0.000
5	A	121	TYR	0	0.048	0.017	6.193	2.538	2.538	0.000	0.000	0.000	0.000
6	A	122	LEU	0	0.020	0.004	9.218	2.005	2.005	0.000	0.000	0.000	0.000
7	A	123	GLY	0	-0.028	0.000	12.177	1.173	1.173	0.000	0.000	0.000	0.000
8	A	124	LYS	1	0.877	0.934	14.031	18.666	18.666	0.000	0.000	0.000	0.000
9	A	125	ILE	0	0.024	0.020	13.809	0.909	0.909	0.000	0.000	0.000	0.000
10	A	126	LYS	1	0.963	0.990	17.484	12.254	12.254	0.000	0.000	0.000	0.000
11	A	127	PRO	0	0.042	0.022	17.642	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	128	GLN	0	0.003	0.002	18.770	0.074	0.074	0.000	0.000	0.000	0.000
13	A	129	GLN	0	-0.029	-0.011	19.636	0.171	0.171	0.000	0.000	0.000	0.000
14	A	130	LEU	0	0.010	0.001	13.270	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	131	ALA	0	0.022	0.007	17.331	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	132	ASP	-1	-0.857	-0.940	19.322	-12.633	-12.633	0.000	0.000	0.000	0.000
17	A	133	PHE	0	-0.041	-0.010	15.388	0.280	0.280	0.000	0.000	0.000	0.000
18	A	134	ILE	0	-0.041	-0.040	13.677	-0.630	-0.630	0.000	0.000	0.000	0.000
19	A	135	ILE	0	0.000	0.009	16.830	-0.344	-0.344	0.000	0.000	0.000	0.000
20	A	136	ASN	0	-0.023	-0.012	19.485	0.715	0.715	0.000	0.000	0.000	0.000
21	A	137	GLU	-1	-0.885	-0.916	14.282	-19.284	-19.284	0.000	0.000	0.000	0.000
22	A	138	HIS	0	0.031	0.019	15.636	-0.452	-0.452	0.000	0.000	0.000	0.000
23	A	139	PRO	0	0.073	0.020	15.337	-1.630	-1.630	0.000	0.000	0.000	0.000
24	A	140	GLN	0	0.034	0.019	11.570	0.843	0.843	0.000	0.000	0.000	0.000
25	A	141	THR	0	-0.025	-0.013	10.651	-3.026	-3.026	0.000	0.000	0.000	0.000
26	A	142	ILE	0	0.018	0.011	10.884	-2.572	-2.572	0.000	0.000	0.000	0.000
27	A	143	ALA	0	0.030	0.020	11.293	-1.332	-1.332	0.000	0.000	0.000	0.000
28	A	144	LEU	0	-0.030	-0.017	5.132	-3.645	-3.645	0.000	0.000	0.000	0.000
29	A	145	ILE	0	-0.015	-0.001	6.565	-6.432	-6.432	0.000	0.000	0.000	0.000
30	A	146	LEU	0	0.019	-0.002	8.485	-1.633	-1.633	0.000	0.000	0.000	0.000
31	A	147	ALA	0	-0.031	-0.007	6.224	0.518	0.518	0.000	0.000	0.000	0.000
32	A	148	HIS	0	-0.047	-0.018	1.848	-60.100	-62.928	16.194	-7.549	-5.816	-0.109
33	A	149	MET	0	-0.058	-0.009	6.100	2.263	2.263	0.000	0.000	0.000	0.000
34	A	150	GLU	-1	-0.849	-0.928	9.910	-22.491	-22.491	0.000	0.000	0.000	0.000
35	A	151	ALA	0	0.021	0.013	12.449	0.788	0.788	0.000	0.000	0.000	0.000
36	A	152	PRO	0	0.011	-0.002	14.073	0.738	0.738	0.000	0.000	0.000	0.000
37	A	153	ASN	0	0.030	0.015	14.648	0.993	0.993	0.000	0.000	0.000	0.000
38	A	154	ALA	0	0.025	0.027	12.293	0.416	0.416	0.000	0.000	0.000	0.000
39	A	155	ALA	0	0.015	0.005	14.257	0.694	0.694	0.000	0.000	0.000	0.000
40	A	156	GLU	-1	-0.803	-0.898	17.611	-14.177	-14.177	0.000	0.000	0.000	0.000
41	A	157	THR	0	-0.026	-0.022	15.363	0.530	0.530	0.000	0.000	0.000	0.000
42	A	158	LEU	0	-0.009	-0.005	16.493	0.561	0.561	0.000	0.000	0.000	0.000
43	A	159	SER	0	-0.076	-0.057	18.266	0.995	0.995	0.000	0.000	0.000	0.000
44	A	160	TYR	0	-0.035	-0.046	21.050	1.004	1.004	0.000	0.000	0.000	0.000
45	A	161	PHE	0	0.015	0.018	17.036	0.422	0.422	0.000	0.000	0.000	0.000
46	A	162	PRO	0	0.074	0.024	22.692	0.186	0.186	0.000	0.000	0.000	0.000
47	A	163	ASP	-1	-0.828	-0.910	23.707	-12.987	-12.987	0.000	0.000	0.000	0.000
48	A	164	GLU	-1	-0.938	-0.957	23.729	-12.015	-12.015	0.000	0.000	0.000	0.000
49	A	165	MET	0	0.005	0.011	19.520	-0.216	-0.216	0.000	0.000	0.000	0.000
50	A	166	LYS	1	0.759	0.877	19.425	12.622	12.622	0.000	0.000	0.000	0.000
51	A	167	ALA	0	0.013	0.024	18.945	-0.972	-0.972	0.000	0.000	0.000	0.000
52	A	168	GLU	-1	-0.811	-0.907	19.482	-16.751	-16.751	0.000	0.000	0.000	0.000
53	A	169	ILE	0	-0.005	-0.003	14.361	-1.069	-1.069	0.000	0.000	0.000	0.000
54	A	170	SER	0	-0.017	-0.026	14.701	-1.732	-1.732	0.000	0.000	0.000	0.000
55	A	171	ILE	0	-0.041	-0.021	15.564	-0.768	-0.768	0.000	0.000	0.000	0.000
56	A	172	ARG	1	0.758	0.875	13.592	17.804	17.804	0.000	0.000	0.000	0.000
57	A	173	MET	0	-0.004	-0.013	9.599	-1.138	-1.138	0.000	0.000	0.000	0.000
58	A	174	ALA	0	-0.040	-0.004	11.172	-1.762	-1.762	0.000	0.000	0.000	0.000
59	A	175	ASN	0	-0.118	-0.058	11.894	1.303	1.303	0.000	0.000	0.000	0.000
60	A	176	LEU	0	0.045	0.034	7.313	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	177	GLY	0	-0.025	-0.004	6.729	-6.038	-6.038	0.000	0.000	0.000	0.000
62	A	178	GLU	-1	-0.873	-0.948	8.513	-28.221	-28.221	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.009	0.003	6.546	1.777	1.777	0.000	0.000	0.000	0.000
64	A	180	SER	0	0.049	0.025	6.048	-5.998	-5.998	0.000	0.000	0.000	0.000
65	A	181	PRO	0	0.059	0.013	2.805	-3.733	-2.644	0.246	-0.246	-1.089	0.000
66	A	182	GLN	0	-0.039	-0.015	2.798	-1.667	0.142	0.400	-0.899	-1.310	-0.012
67	A	183	VAL	0	0.021	0.007	5.451	0.699	0.699	0.000	0.000	0.000	0.000
68	A	184	VAL	0	0.061	0.028	2.282	-0.807	-0.080	2.979	-0.981	-2.724	-0.005
69	A	185	LYS	1	0.907	0.951	1.925	27.999	29.395	11.127	-5.874	-6.648	0.006
70	A	186	ARG	1	0.961	1.005	2.731	28.898	25.848	0.198	3.167	-0.316	-0.002
71	A	187	VAL	0	0.019	0.006	5.866	2.197	2.197	0.000	0.000	0.000	0.000
72	A	188	SER	0	-0.006	-0.010	3.302	4.525	4.893	0.048	-0.143	-0.273	-0.001
73	A	189	THR	0	0.006	-0.011	5.057	3.295	3.295	0.000	0.000	0.000	0.000
74	A	190	VAL	0	-0.032	-0.012	6.876	2.330	2.330	0.000	0.000	0.000	0.000
75	A	191	LEU	0	0.003	0.006	8.401	1.695	1.695	0.000	0.000	0.000	0.000
76	A	192	GLU	-1	-0.924	-0.977	6.944	-24.561	-24.561	0.000	0.000	0.000	0.000
77	A	193	ASN	0	-0.072	-0.052	9.857	2.436	2.436	0.000	0.000	0.000	0.000
78	A	194	LYS	1	0.800	0.905	12.502	18.816	18.816	0.000	0.000	0.000	0.000
79	A	195	LEU	0	-0.049	-0.036	11.515	0.694	0.694	0.000	0.000	0.000	0.000
80	A	196	GLU	-1	-0.992	-0.960	14.844	-13.713	-13.713	0.000	0.000	0.000	0.000
81	A	204	GLU	-1	-0.935	-0.974	26.431	-10.008	-10.008	0.000	0.000	0.000	0.000
82	A	205	VAL	0	-0.039	-0.026	28.941	0.042	0.042	0.000	0.000	0.000	0.000
83	A	206	GLY	0	0.031	0.019	32.066	0.180	0.180	0.000	0.000	0.000	0.000
84	A	207	GLY	0	0.009	0.003	30.907	-0.156	-0.156	0.000	0.000	0.000	0.000
85	A	208	LEU	0	0.013	-0.004	30.814	0.252	0.252	0.000	0.000	0.000	0.000
86	A	209	ARG	1	0.867	0.899	31.848	9.314	9.314	0.000	0.000	0.000	0.000
87	A	210	ALA	0	0.037	0.029	33.670	0.250	0.250	0.000	0.000	0.000	0.000
88	A	211	VAL	0	0.007	0.004	35.776	0.281	0.281	0.000	0.000	0.000	0.000
89	A	212	ALA	0	0.026	0.016	36.257	0.255	0.255	0.000	0.000	0.000	0.000
90	A	213	GLU	-1	-0.801	-0.879	36.685	-8.298	-8.298	0.000	0.000	0.000	0.000
91	A	214	ILE	0	-0.022	-0.002	39.818	0.255	0.255	0.000	0.000	0.000	0.000
92	A	215	PHE	0	0.015	-0.025	40.893	0.237	0.237	0.000	0.000	0.000	0.000
93	A	216	ASN	0	-0.018	0.001	39.644	0.181	0.181	0.000	0.000	0.000	0.000
94	A	217	ARG	1	0.784	0.879	43.582	7.088	7.088	0.000	0.000	0.000	0.000
95	A	218	LEU	0	-0.030	0.014	44.813	0.198	0.198	0.000	0.000	0.000	0.000
96	A	219	GLY	0	0.045	0.030	47.712	0.011	0.011	0.000	0.000	0.000	0.000
97	A	220	GLN	0	0.082	0.033	48.865	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	221	LYS	1	0.953	0.985	49.469	5.832	5.832	0.000	0.000	0.000	0.000
99	A	222	SER	0	0.042	0.022	49.899	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	223	ALA	0	0.082	0.060	45.328	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	224	LYS	1	0.912	0.950	45.275	6.440	6.440	0.000	0.000	0.000	0.000
102	A	225	THR	0	-0.055	-0.050	46.356	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	226	THR	0	-0.025	-0.029	43.583	0.010	0.010	0.000	0.000	0.000	0.000
104	A	227	LEU	0	0.004	0.002	40.216	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	228	ALA	0	0.017	0.018	42.113	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	229	ARG	1	0.904	0.952	44.074	6.477	6.477	0.000	0.000	0.000	0.000
107	A	230	ILE	0	0.025	0.023	38.187	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	231	GLU	-1	-0.911	-0.967	39.259	-7.907	-7.907	0.000	0.000	0.000	0.000
109	A	232	SER	0	-0.074	-0.038	39.786	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	233	VAL	0	-0.073	-0.039	38.994	0.069	0.069	0.000	0.000	0.000	0.000
111	A	234	ASP	-1	-0.852	-0.925	33.520	-9.650	-9.650	0.000	0.000	0.000	0.000
112	A	235	ASN	0	0.056	0.015	35.861	0.068	0.068	0.000	0.000	0.000	0.000
113	A	236	LYS	1	0.873	0.951	26.505	11.701	11.701	0.000	0.000	0.000	0.000
114	A	237	LEU	0	-0.001	0.005	32.842	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	238	ALA	0	-0.004	-0.001	34.104	0.087	0.087	0.000	0.000	0.000	0.000
116	A	239	GLY	0	0.014	0.003	35.393	0.141	0.141	0.000	0.000	0.000	0.000
117	A	240	ALA	0	0.017	0.009	31.787	0.014	0.014	0.000	0.000	0.000	0.000
118	A	241	ILE	0	0.000	-0.012	33.570	0.035	0.035	0.000	0.000	0.000	0.000
119	A	242	LYS	1	0.881	0.934	36.579	8.129	8.129	0.000	0.000	0.000	0.000
120	A	243	GLU	-1	-0.980	-0.990	32.408	-9.862	-9.862	0.000	0.000	0.000	0.000
121	A	244	MET	0	-0.002	0.022	30.292	0.004	0.004	0.000	0.000	0.000	0.000
122	A	245	MET	0	-0.099	-0.051	35.490	0.151	0.151	0.000	0.000	0.000	0.000
123	A	246	PHE	0	-0.024	-0.001	39.289	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	247	THR	0	-0.064	-0.067	40.514	0.287	0.287	0.000	0.000	0.000	0.000
125	A	248	PHE	0	0.008	-0.007	43.177	0.022	0.022	0.000	0.000	0.000	0.000
126	A	249	GLU	-1	-0.789	-0.889	41.126	-7.649	-7.649	0.000	0.000	0.000	0.000
127	A	250	ASP	-1	-0.780	-0.875	38.574	-8.572	-8.572	0.000	0.000	0.000	0.000
128	A	251	ILE	0	-0.025	-0.007	41.029	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	252	VAL	0	-0.017	-0.009	39.358	0.059	0.059	0.000	0.000	0.000	0.000
130	A	253	LYS	1	0.845	0.914	35.510	8.927	8.927	0.000	0.000	0.000	0.000
131	A	254	LEU	0	-0.004	0.031	39.637	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	255	ASP	-1	-0.790	-0.891	42.505	-7.212	-7.212	0.000	0.000	0.000	0.000
133	A	256	ASN	0	0.031	-0.015	43.590	0.122	0.122	0.000	0.000	0.000	0.000
134	A	257	PHE	0	-0.011	-0.013	46.753	0.195	0.195	0.000	0.000	0.000	0.000
135	A	258	ALA	0	0.054	0.019	45.819	0.157	0.157	0.000	0.000	0.000	0.000
136	A	259	ILE	0	-0.022	0.000	46.143	0.123	0.123	0.000	0.000	0.000	0.000
137	A	260	ARG	1	0.862	0.936	49.258	6.570	6.570	0.000	0.000	0.000	0.000
138	A	261	GLU	-1	-0.834	-0.894	50.597	-5.885	-5.885	0.000	0.000	0.000	0.000
139	A	262	ILE	0	0.007	0.007	48.027	0.108	0.108	0.000	0.000	0.000	0.000
140	A	263	LEU	0	-0.025	-0.009	52.521	0.139	0.139	0.000	0.000	0.000	0.000
141	A	264	LYS	1	0.775	0.873	54.603	6.002	6.002	0.000	0.000	0.000	0.000
142	A	265	VAL	0	-0.032	-0.007	55.492	0.113	0.113	0.000	0.000	0.000	0.000
143	A	266	ALA	0	0.014	0.011	55.055	0.068	0.068	0.000	0.000	0.000	0.000
144	A	267	ASP	-1	-0.792	-0.883	57.151	-5.144	-5.144	0.000	0.000	0.000	0.000
145	A	268	LYS	1	0.843	0.917	58.544	5.437	5.437	0.000	0.000	0.000	0.000
146	A	269	LYS	1	0.935	0.953	59.055	5.015	5.015	0.000	0.000	0.000	0.000
147	A	270	ASP	-1	-0.797	-0.884	57.190	-5.574	-5.574	0.000	0.000	0.000	0.000
148	A	271	LEU	0	0.011	0.001	52.247	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	272	SER	0	0.019	0.004	54.400	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	273	LEU	0	0.008	-0.010	55.608	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	274	ALA	0	-0.033	-0.020	52.020	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	275	LEU	0	0.008	-0.005	49.517	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	276	LYS	1	0.796	0.902	51.230	5.661	5.661	0.000	0.000	0.000	0.000
154	A	277	THR	0	-0.026	-0.011	48.951	0.013	0.013	0.000	0.000	0.000	0.000
155	A	278	SER	0	0.001	0.013	46.713	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	279	THR	0	-0.010	-0.029	41.877	0.093	0.093	0.000	0.000	0.000	0.000
157	A	280	LYS	1	0.888	0.920	45.326	6.812	6.812	0.000	0.000	0.000	0.000
158	A	281	ASP	-1	-0.838	-0.896	41.941	-7.645	-7.645	0.000	0.000	0.000	0.000
159	A	282	LEU	0	-0.003	-0.001	44.504	0.068	0.068	0.000	0.000	0.000	0.000
160	A	283	THR	0	0.015	0.001	45.946	0.158	0.158	0.000	0.000	0.000	0.000
161	A	284	ASP	-1	-0.796	-0.891	47.446	-6.503	-6.503	0.000	0.000	0.000	0.000
162	A	285	LYS	1	0.820	0.921	42.205	7.718	7.718	0.000	0.000	0.000	0.000
163	A	286	PHE	0	0.052	0.017	47.702	0.068	0.068	0.000	0.000	0.000	0.000
164	A	287	LEU	0	0.005	0.004	50.865	0.107	0.107	0.000	0.000	0.000	0.000
165	A	288	ASN	0	-0.068	-0.051	49.667	0.174	0.174	0.000	0.000	0.000	0.000
166	A	289	ASN	0	-0.055	-0.027	48.011	0.012	0.012	0.000	0.000	0.000	0.000
167	A	290	MET	0	-0.042	0.003	52.335	0.120	0.120	0.000	0.000	0.000	0.000
168	A	291	SER	0	0.008	0.004	55.975	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	292	SER	0	0.054	0.019	58.354	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	293	ARG	1	0.957	0.971	59.278	5.023	5.023	0.000	0.000	0.000	0.000
171	A	294	ALA	0	-0.049	-0.017	59.832	0.058	0.058	0.000	0.000	0.000	0.000
172	A	295	ALA	0	0.041	0.008	56.251	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	296	GLU	-1	-0.904	-0.966	58.034	-5.285	-5.285	0.000	0.000	0.000	0.000
174	A	297	GLN	0	0.002	0.008	60.447	0.015	0.015	0.000	0.000	0.000	0.000
175	A	298	PHE	0	0.004	0.008	54.493	0.011	0.011	0.000	0.000	0.000	0.000
176	A	299	VAL	0	0.007	0.003	56.027	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	300	GLU	-1	-0.884	-0.939	58.540	-5.008	-5.008	0.000	0.000	0.000	0.000
178	A	301	GLU	-1	-0.922	-0.970	60.610	-5.312	-5.312	0.000	0.000	0.000	0.000
179	A	302	MET	0	-0.020	-0.011	52.850	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	303	GLN	0	-0.060	-0.023	58.552	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	304	TYR	0	-0.023	-0.011	60.257	0.060	0.060	0.000	0.000	0.000	0.000
182	A	305	LEU	0	-0.039	-0.017	58.855	0.051	0.051	0.000	0.000	0.000	0.000
183	A	306	GLY	0	-0.005	0.016	60.998	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	307	ALA	0	-0.033	-0.010	58.217	-0.127	-0.127	0.000	0.000	0.000	0.000
185	A	308	VAL	0	0.020	0.011	55.700	0.087	0.087	0.000	0.000	0.000	0.000
186	A	309	LYS	1	0.809	0.879	56.371	5.359	5.359	0.000	0.000	0.000	0.000
187	A	310	ILE	0	0.057	0.022	49.883	0.028	0.028	0.000	0.000	0.000	0.000
188	A	311	LYS	1	0.992	0.990	53.290	5.700	5.700	0.000	0.000	0.000	0.000
189	A	312	ASP	-1	-0.816	-0.883	55.050	-5.507	-5.507	0.000	0.000	0.000	0.000
190	A	313	VAL	0	0.005	0.013	51.532	0.043	0.043	0.000	0.000	0.000	0.000
191	A	314	ASP	-1	-0.847	-0.929	50.555	-6.485	-6.485	0.000	0.000	0.000	0.000
192	A	315	VAL	0	-0.073	-0.042	52.277	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	316	ALA	0	0.012	0.012	54.999	0.010	0.010	0.000	0.000	0.000	0.000
194	A	317	GLN	0	0.002	-0.018	48.343	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	318	ARG	1	0.746	0.868	48.189	6.395	6.395	0.000	0.000	0.000	0.000
196	A	319	LYS	1	0.847	0.912	51.724	5.487	5.487	0.000	0.000	0.000	0.000
197	A	320	ILE	0	0.001	0.005	50.053	0.012	0.012	0.000	0.000	0.000	0.000
198	A	321	ILE	0	0.021	0.015	45.527	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	322	GLU	-1	-0.853	-0.914	48.765	-6.139	-6.139	0.000	0.000	0.000	0.000
200	A	323	ILE	0	-0.017	-0.003	51.280	0.020	0.020	0.000	0.000	0.000	0.000
201	A	324	VAL	0	0.016	0.008	45.424	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	325	GLN	0	0.007	0.003	46.478	-0.101	-0.101	0.000	0.000	0.000	0.000
203	A	326	SER	0	0.040	0.006	47.817	0.015	0.015	0.000	0.000	0.000	0.000
204	A	327	LEU	0	-0.049	-0.017	49.171	0.088	0.088	0.000	0.000	0.000	0.000
205	A	328	GLN	0	0.011	-0.001	42.159	-0.148	-0.148	0.000	0.000	0.000	0.000
206	A	329	GLU	-1	-0.835	-0.911	46.075	-6.460	-6.460	0.000	0.000	0.000	0.000
207	A	330	LYS	1	0.836	0.924	48.039	6.021	6.021	0.000	0.000	0.000	0.000
208	A	331	GLY	0	0.007	0.014	46.076	0.056	0.056	0.000	0.000	0.000	0.000
209	A	332	VAL	0	-0.046	-0.014	47.096	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	333	ILE	0	-0.027	-0.006	45.418	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	334	GLN	0	0.015	0.006	39.633	0.023	0.023	0.000	0.000	0.000	0.000
212	A	335	THR	0	-0.014	0.005	37.188	-0.125	-0.125	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:117:LYS)