FMO DATABASE

FMODB ID: YVLN2

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	OptH
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	-2129469.330578
FMO2-HF: Nuclear repulsion	2046370.956508
FMO2-HF: Total energy	-83098.37407
FMO2-MP2: Total energy	-83341.001267

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.
-102.497	-92.978	21.526	-11.273	-19.771	-0.105

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 : 0.911 / q_NPA : 0.970

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	0.078	0.051	3.027	-4.272	-1.352	0.129	-1.370	-1.679	-0.005
4	A	120	ALA	0	0.031	0.001	5.726	3.897	3.897	0.000	0.000	0.000	0.000
5	A	121	TYR	0	-0.016	-0.043	5.386	1.984	1.984	0.000	0.000	0.000	0.000
6	A	122	LEU	0	0.023	0.006	8.954	2.065	2.065	0.000	0.000	0.000	0.000
7	A	123	GLY	0	-0.020	0.007	11.486	1.325	1.325	0.000	0.000	0.000	0.000
8	A	124	LYS	1	0.884	0.935	13.304	19.478	19.478	0.000	0.000	0.000	0.000
9	A	125	ILE	0	0.028	0.028	12.847	0.956	0.956	0.000	0.000	0.000	0.000
10	A	126	LYS	1	0.950	0.975	16.652	12.580	12.580	0.000	0.000	0.000	0.000
11	A	127	PRO	0	0.085	0.037	17.579	-0.188	-0.188	0.000	0.000	0.000	0.000
12	A	128	GLN	0	0.008	0.011	18.634	0.077	0.077	0.000	0.000	0.000	0.000
13	A	129	GLN	0	-0.026	-0.007	18.628	0.088	0.088	0.000	0.000	0.000	0.000
14	A	130	LEU	0	0.012	0.010	13.417	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	131	ALA	0	0.003	-0.002	17.269	-0.496	-0.496	0.000	0.000	0.000	0.000
16	A	132	ASP	-1	-0.932	-0.985	19.237	-13.432	-13.432	0.000	0.000	0.000	0.000
17	A	133	PHE	0	-0.063	-0.023	14.896	0.215	0.215	0.000	0.000	0.000	0.000
18	A	134	ILE	0	-0.035	-0.032	13.537	-0.328	-0.328	0.000	0.000	0.000	0.000
19	A	135	ILE	0	0.005	0.017	16.656	-0.290	-0.290	0.000	0.000	0.000	0.000
20	A	136	ASN	0	-0.031	-0.023	19.722	0.489	0.489	0.000	0.000	0.000	0.000
21	A	137	GLU	-1	-0.930	-0.950	14.607	-19.306	-19.306	0.000	0.000	0.000	0.000
22	A	138	HIS	0	0.019	0.008	15.560	-0.546	-0.546	0.000	0.000	0.000	0.000
23	A	139	PRO	0	0.121	0.046	15.052	-1.686	-1.686	0.000	0.000	0.000	0.000
24	A	140	GLN	0	-0.002	0.001	11.129	-1.487	-1.487	0.000	0.000	0.000	0.000
25	A	141	THR	0	-0.010	-0.011	10.742	-3.109	-3.109	0.000	0.000	0.000	0.000
26	A	142	ILE	0	0.019	0.014	10.615	-2.792	-2.792	0.000	0.000	0.000	0.000
27	A	143	ALA	0	0.029	0.017	10.980	-1.283	-1.283	0.000	0.000	0.000	0.000
28	A	144	LEU	0	-0.050	-0.028	4.250	-4.298	-4.187	-0.001	-0.008	-0.101	0.000
29	A	145	ILE	0	-0.005	-0.001	6.387	-6.103	-6.103	0.000	0.000	0.000	0.000
30	A	146	LEU	0	0.022	-0.006	8.290	-1.555	-1.555	0.000	0.000	0.000	0.000
31	A	147	ALA	0	-0.013	0.000	6.139	0.437	0.437	0.000	0.000	0.000	0.000
32	A	148	HIS	0	-0.084	-0.047	2.177	-47.161	-44.014	6.620	-4.770	-4.996	-0.080
33	A	149	MET	0	-0.065	-0.016	6.175	2.230	2.230	0.000	0.000	0.000	0.000
34	A	150	GLU	-1	-0.892	-0.943	9.911	-23.090	-23.090	0.000	0.000	0.000	0.000
35	A	151	ALA	0	0.034	0.001	12.593	0.620	0.620	0.000	0.000	0.000	0.000
36	A	152	PRO	0	0.009	-0.001	14.261	0.630	0.630	0.000	0.000	0.000	0.000
37	A	153	ASN	0	0.055	0.030	14.605	1.558	1.558	0.000	0.000	0.000	0.000
38	A	154	ALA	0	0.008	0.010	12.353	0.547	0.547	0.000	0.000	0.000	0.000
39	A	155	ALA	0	-0.010	-0.006	14.407	0.657	0.657	0.000	0.000	0.000	0.000
40	A	156	GLU	-1	-0.851	-0.933	17.642	-14.332	-14.332	0.000	0.000	0.000	0.000
41	A	157	THR	0	-0.015	0.019	15.526	0.624	0.624	0.000	0.000	0.000	0.000
42	A	158	LEU	0	-0.005	-0.009	16.123	0.605	0.605	0.000	0.000	0.000	0.000
43	A	159	SER	0	-0.104	-0.089	18.281	0.934	0.934	0.000	0.000	0.000	0.000
44	A	160	TYR	0	-0.002	0.003	20.832	1.006	1.006	0.000	0.000	0.000	0.000
45	A	161	PHE	0	-0.025	-0.004	16.898	0.402	0.402	0.000	0.000	0.000	0.000
46	A	162	PRO	0	0.074	0.017	22.396	0.175	0.175	0.000	0.000	0.000	0.000
47	A	163	ASP	-1	-0.851	-0.932	23.219	-12.970	-12.970	0.000	0.000	0.000	0.000
48	A	164	GLU	-1	-0.938	-0.972	23.264	-12.544	-12.544	0.000	0.000	0.000	0.000
49	A	165	MET	0	0.030	0.032	19.182	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	166	LYS	1	0.822	0.912	19.034	12.789	12.789	0.000	0.000	0.000	0.000
51	A	167	ALA	0	0.016	0.022	18.461	-1.057	-1.057	0.000	0.000	0.000	0.000
52	A	168	GLU	-1	-0.886	-0.946	18.989	-15.289	-15.289	0.000	0.000	0.000	0.000
53	A	169	ILE	0	-0.046	-0.022	13.995	-1.188	-1.188	0.000	0.000	0.000	0.000
54	A	170	SER	0	-0.030	-0.029	14.352	-1.772	-1.772	0.000	0.000	0.000	0.000
55	A	171	ILE	0	-0.041	-0.024	15.181	-0.858	-0.858	0.000	0.000	0.000	0.000
56	A	172	ARG	1	0.882	0.954	13.076	18.679	18.679	0.000	0.000	0.000	0.000
57	A	173	MET	0	0.003	-0.003	9.347	-1.217	-1.217	0.000	0.000	0.000	0.000
58	A	174	ALA	0	-0.041	-0.006	10.741	-1.973	-1.973	0.000	0.000	0.000	0.000
59	A	175	ASN	0	-0.102	-0.053	11.843	1.334	1.334	0.000	0.000	0.000	0.000
60	A	176	LEU	0	0.066	0.048	6.815	-0.715	-0.715	0.000	0.000	0.000	0.000
61	A	177	GLY	0	-0.056	-0.015	6.785	-5.539	-5.539	0.000	0.000	0.000	0.000
62	A	178	GLU	-1	-0.881	-0.948	8.590	-27.432	-27.432	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.011	-0.001	5.810	1.905	1.905	0.000	0.000	0.000	0.000
64	A	180	SER	0	0.018	0.006	6.023	-5.432	-5.432	0.000	0.000	0.000	0.000
65	A	181	PRO	0	0.096	0.023	2.890	-3.648	-2.739	0.171	-0.235	-0.846	0.000
66	A	182	GLN	0	-0.017	-0.010	2.849	-1.497	0.148	0.304	-0.717	-1.231	-0.009
67	A	183	VAL	0	-0.003	0.000	5.536	2.556	2.556	0.000	0.000	0.000	0.000
68	A	184	VAL	0	0.040	0.021	2.061	-1.187	-1.626	6.011	-1.628	-3.944	-0.010
69	A	185	LYS	1	0.946	0.964	2.236	23.884	26.821	8.001	-5.192	-5.746	0.002
70	A	186	ARG	1	0.974	0.998	3.176	24.591	21.821	0.086	3.154	-0.471	0.000
71	A	187	VAL	0	0.006	0.000	5.854	1.918	1.918	0.000	0.000	0.000	0.000
72	A	188	SER	0	-0.005	-0.009	2.679	3.443	4.447	0.206	-0.502	-0.708	-0.003
73	A	189	THR	0	0.020	0.034	4.510	3.142	3.197	-0.001	-0.005	-0.049	0.000
74	A	190	VAL	0	-0.047	-0.027	6.165	1.753	1.753	0.000	0.000	0.000	0.000
75	A	191	LEU	0	0.000	0.000	8.240	1.629	1.629	0.000	0.000	0.000	0.000
76	A	192	GLU	-1	-0.931	-0.969	6.829	-23.672	-23.672	0.000	0.000	0.000	0.000
77	A	193	ASN	0	-0.015	-0.024	9.215	1.238	1.238	0.000	0.000	0.000	0.000
78	A	194	LYS	1	0.846	0.947	11.909	18.822	18.822	0.000	0.000	0.000	0.000
79	A	195	LEU	0	-0.052	-0.034	10.939	0.620	0.620	0.000	0.000	0.000	0.000
80	A	196	GLU	-1	-0.990	-0.963	14.285	-14.100	-14.100	0.000	0.000	0.000	0.000
81	A	204	GLU	-1	-0.964	-0.983	25.472	-10.205	-10.205	0.000	0.000	0.000	0.000
82	A	205	VAL	0	0.002	-0.011	28.510	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	206	GLY	0	0.004	0.022	31.358	0.048	0.048	0.000	0.000	0.000	0.000
84	A	207	GLY	0	0.035	0.004	30.272	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	208	LEU	0	0.006	-0.013	29.896	0.260	0.260	0.000	0.000	0.000	0.000
86	A	209	ARG	1	1.006	0.991	29.878	9.919	9.919	0.000	0.000	0.000	0.000
87	A	210	ALA	0	0.040	0.028	33.172	0.246	0.246	0.000	0.000	0.000	0.000
88	A	211	VAL	0	0.016	0.017	35.061	0.288	0.288	0.000	0.000	0.000	0.000
89	A	212	ALA	0	0.035	0.015	35.971	0.263	0.263	0.000	0.000	0.000	0.000
90	A	213	GLU	-1	-0.945	-0.977	36.612	-8.178	-8.178	0.000	0.000	0.000	0.000
91	A	214	ILE	0	-0.016	0.001	39.216	0.251	0.251	0.000	0.000	0.000	0.000
92	A	215	PHE	0	-0.014	-0.039	40.427	0.222	0.222	0.000	0.000	0.000	0.000
93	A	216	ASN	0	0.019	0.013	39.575	0.194	0.194	0.000	0.000	0.000	0.000
94	A	217	ARG	1	0.860	0.950	43.108	7.158	7.158	0.000	0.000	0.000	0.000
95	A	218	LEU	0	-0.023	0.016	44.331	0.200	0.200	0.000	0.000	0.000	0.000
96	A	219	GLY	0	0.029	0.017	47.235	0.023	0.023	0.000	0.000	0.000	0.000
97	A	220	GLN	0	0.067	0.022	48.123	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	221	LYS	1	0.933	0.966	48.907	5.922	5.922	0.000	0.000	0.000	0.000
99	A	222	SER	0	0.004	0.014	49.078	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	223	ALA	0	0.087	0.060	44.667	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	224	LYS	1	0.999	1.002	44.663	6.299	6.299	0.000	0.000	0.000	0.000
102	A	225	THR	0	-0.087	-0.069	46.077	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	226	THR	0	-0.011	-0.033	43.214	0.006	0.006	0.000	0.000	0.000	0.000
104	A	227	LEU	0	0.018	0.017	39.592	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	228	ALA	0	0.003	0.012	41.897	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	229	ARG	1	0.934	0.967	44.002	6.476	6.476	0.000	0.000	0.000	0.000
107	A	230	ILE	0	0.007	0.038	37.977	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	231	GLU	-1	-0.928	-0.971	39.290	-7.915	-7.915	0.000	0.000	0.000	0.000
109	A	232	SER	0	-0.089	-0.068	40.055	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	233	VAL	0	-0.060	-0.027	38.861	0.032	0.032	0.000	0.000	0.000	0.000
111	A	234	ASP	-1	-0.892	-0.949	33.974	-9.514	-9.514	0.000	0.000	0.000	0.000
112	A	235	ASN	0	0.054	0.016	34.771	0.182	0.182	0.000	0.000	0.000	0.000
113	A	236	LYS	1	0.951	0.965	27.467	11.485	11.485	0.000	0.000	0.000	0.000
114	A	237	LEU	0	0.037	0.040	32.616	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	238	ALA	0	0.021	0.016	33.920	0.059	0.059	0.000	0.000	0.000	0.000
116	A	239	GLY	0	0.011	0.001	35.527	0.128	0.128	0.000	0.000	0.000	0.000
117	A	240	ALA	0	0.012	0.008	31.379	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	241	ILE	0	-0.010	-0.021	33.202	0.013	0.013	0.000	0.000	0.000	0.000
119	A	242	LYS	1	0.920	0.943	35.864	7.893	7.893	0.000	0.000	0.000	0.000
120	A	243	GLU	-1	-0.983	-0.990	32.645	-9.614	-9.614	0.000	0.000	0.000	0.000
121	A	244	MET	0	-0.031	0.008	30.490	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	245	MET	0	-0.129	-0.058	35.195	0.152	0.152	0.000	0.000	0.000	0.000
123	A	246	PHE	0	-0.007	0.000	38.893	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	247	THR	0	-0.025	-0.020	40.215	0.337	0.337	0.000	0.000	0.000	0.000
125	A	248	PHE	0	0.015	-0.015	42.695	0.026	0.026	0.000	0.000	0.000	0.000
126	A	249	GLU	-1	-0.837	-0.925	41.350	-7.682	-7.682	0.000	0.000	0.000	0.000
127	A	250	ASP	-1	-0.841	-0.918	38.854	-8.516	-8.516	0.000	0.000	0.000	0.000
128	A	251	ILE	0	-0.032	-0.024	40.944	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	252	VAL	0	-0.034	-0.005	39.695	0.051	0.051	0.000	0.000	0.000	0.000
130	A	253	LYS	1	0.910	0.948	35.075	9.015	9.015	0.000	0.000	0.000	0.000
131	A	254	LEU	0	-0.006	0.030	39.801	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	255	ASP	-1	-0.837	-0.922	42.170	-7.321	-7.321	0.000	0.000	0.000	0.000
133	A	256	ASN	0	0.026	-0.019	43.471	0.118	0.118	0.000	0.000	0.000	0.000
134	A	257	PHE	0	-0.004	-0.006	46.302	0.192	0.192	0.000	0.000	0.000	0.000
135	A	258	ALA	0	0.069	0.039	45.337	0.160	0.160	0.000	0.000	0.000	0.000
136	A	259	ILE	0	0.000	0.005	46.010	0.154	0.154	0.000	0.000	0.000	0.000
137	A	260	ARG	1	0.872	0.938	49.006	6.550	6.550	0.000	0.000	0.000	0.000
138	A	261	GLU	-1	-0.843	-0.916	50.199	-5.899	-5.899	0.000	0.000	0.000	0.000
139	A	262	ILE	0	0.008	0.005	47.589	0.118	0.118	0.000	0.000	0.000	0.000
140	A	263	LEU	0	-0.076	-0.042	52.013	0.149	0.149	0.000	0.000	0.000	0.000
141	A	264	LYS	1	0.786	0.901	54.784	5.957	5.957	0.000	0.000	0.000	0.000
142	A	265	VAL	0	-0.037	-0.010	55.074	0.119	0.119	0.000	0.000	0.000	0.000
143	A	266	ALA	0	-0.023	-0.013	54.690	0.069	0.069	0.000	0.000	0.000	0.000
144	A	267	ASP	-1	-0.859	-0.926	56.757	-5.177	-5.177	0.000	0.000	0.000	0.000
145	A	268	LYS	1	0.939	0.950	58.119	5.506	5.506	0.000	0.000	0.000	0.000
146	A	269	LYS	1	0.991	1.006	59.220	4.946	4.946	0.000	0.000	0.000	0.000
147	A	270	ASP	-1	-0.881	-0.939	56.907	-5.567	-5.567	0.000	0.000	0.000	0.000
148	A	271	LEU	0	-0.002	-0.008	52.316	-0.095	-0.095	0.000	0.000	0.000	0.000
149	A	272	SER	0	0.004	0.009	54.615	-0.146	-0.146	0.000	0.000	0.000	0.000
150	A	273	LEU	0	0.023	-0.006	55.857	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	274	ALA	0	-0.031	-0.017	51.993	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	275	LEU	0	-0.002	-0.007	49.586	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	276	LYS	1	0.800	0.921	51.210	5.709	5.709	0.000	0.000	0.000	0.000
154	A	277	THR	0	-0.044	-0.025	48.990	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	278	SER	0	0.016	0.025	46.734	-0.176	-0.176	0.000	0.000	0.000	0.000
156	A	279	THR	0	0.056	0.024	41.669	0.095	0.095	0.000	0.000	0.000	0.000
157	A	280	LYS	1	0.962	0.975	45.078	6.854	6.854	0.000	0.000	0.000	0.000
158	A	281	ASP	-1	-0.874	-0.931	40.997	-7.768	-7.768	0.000	0.000	0.000	0.000
159	A	282	LEU	0	-0.022	-0.016	44.356	0.068	0.068	0.000	0.000	0.000	0.000
160	A	283	THR	0	0.011	-0.004	45.848	0.156	0.156	0.000	0.000	0.000	0.000
161	A	284	ASP	-1	-0.846	-0.938	47.291	-6.579	-6.579	0.000	0.000	0.000	0.000
162	A	285	LYS	1	0.832	0.950	42.482	7.746	7.746	0.000	0.000	0.000	0.000
163	A	286	PHE	0	0.031	0.007	47.685	0.094	0.094	0.000	0.000	0.000	0.000
164	A	287	LEU	0	-0.006	-0.006	50.926	0.118	0.118	0.000	0.000	0.000	0.000
165	A	288	ASN	0	-0.009	-0.016	48.275	0.219	0.219	0.000	0.000	0.000	0.000
166	A	289	ASN	0	-0.095	-0.057	48.409	0.041	0.041	0.000	0.000	0.000	0.000
167	A	290	MET	0	-0.059	-0.005	52.566	0.148	0.148	0.000	0.000	0.000	0.000
168	A	291	SER	0	-0.002	0.003	56.220	0.009	0.009	0.000	0.000	0.000	0.000
169	A	292	SER	0	0.085	0.020	58.312	0.010	0.010	0.000	0.000	0.000	0.000
170	A	293	ARG	1	1.000	1.010	59.267	5.098	5.098	0.000	0.000	0.000	0.000
171	A	294	ALA	0	-0.074	-0.047	59.875	0.035	0.035	0.000	0.000	0.000	0.000
172	A	295	ALA	0	0.033	0.006	56.584	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	296	GLU	-1	-0.908	-0.956	58.273	-5.252	-5.252	0.000	0.000	0.000	0.000
174	A	297	GLN	0	0.036	0.024	60.731	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	298	PHE	0	0.003	0.006	54.900	0.011	0.011	0.000	0.000	0.000	0.000
176	A	299	VAL	0	0.017	0.004	55.957	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	300	GLU	-1	-0.918	-0.955	58.462	-5.082	-5.082	0.000	0.000	0.000	0.000
178	A	301	GLU	-1	-0.951	-0.991	60.892	-5.324	-5.324	0.000	0.000	0.000	0.000
179	A	302	MET	0	-0.029	-0.012	53.104	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	303	GLN	0	-0.052	-0.020	58.806	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	304	TYR	0	-0.036	-0.024	60.118	0.059	0.059	0.000	0.000	0.000	0.000
182	A	305	LEU	0	-0.022	0.000	58.653	0.054	0.054	0.000	0.000	0.000	0.000
183	A	306	GLY	0	-0.010	0.018	60.901	0.017	0.017	0.000	0.000	0.000	0.000
184	A	307	ALA	0	-0.031	-0.020	57.930	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	308	VAL	0	0.048	0.024	55.360	0.075	0.075	0.000	0.000	0.000	0.000
186	A	309	LYS	1	0.938	0.961	56.208	5.479	5.479	0.000	0.000	0.000	0.000
187	A	310	ILE	0	0.079	0.030	49.636	0.036	0.036	0.000	0.000	0.000	0.000
188	A	311	LYS	1	0.931	0.961	53.160	5.636	5.636	0.000	0.000	0.000	0.000
189	A	312	ASP	-1	-0.900	-0.940	55.006	-5.535	-5.535	0.000	0.000	0.000	0.000
190	A	313	VAL	0	0.013	0.008	51.201	0.029	0.029	0.000	0.000	0.000	0.000
191	A	314	ASP	-1	-0.857	-0.932	49.798	-6.622	-6.622	0.000	0.000	0.000	0.000
192	A	315	VAL	0	-0.082	-0.047	52.038	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	316	ALA	0	0.003	0.006	54.886	0.032	0.032	0.000	0.000	0.000	0.000
194	A	317	GLN	0	0.008	-0.020	48.378	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	318	ARG	1	0.886	0.950	47.094	6.479	6.479	0.000	0.000	0.000	0.000
196	A	319	LYS	1	0.954	0.981	51.416	5.485	5.485	0.000	0.000	0.000	0.000
197	A	320	ILE	0	0.003	0.016	49.679	0.012	0.012	0.000	0.000	0.000	0.000
198	A	321	ILE	0	0.025	0.017	45.460	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	322	GLU	-1	-0.949	-0.978	48.434	-6.067	-6.067	0.000	0.000	0.000	0.000
200	A	323	ILE	0	-0.012	0.006	50.975	0.026	0.026	0.000	0.000	0.000	0.000
201	A	324	VAL	0	0.006	0.005	45.079	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	325	GLN	0	-0.034	-0.023	45.696	-0.171	-0.171	0.000	0.000	0.000	0.000
203	A	326	SER	0	0.013	0.012	47.415	0.014	0.014	0.000	0.000	0.000	0.000
204	A	327	LEU	0	-0.009	-0.023	48.955	0.032	0.032	0.000	0.000	0.000	0.000
205	A	328	GLN	0	0.008	0.000	41.443	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	329	GLU	-1	-0.932	-0.968	45.461	-6.537	-6.537	0.000	0.000	0.000	0.000
207	A	330	LYS	1	0.864	0.942	47.373	5.873	5.873	0.000	0.000	0.000	0.000
208	A	331	GLY	0	0.013	0.025	45.883	0.057	0.057	0.000	0.000	0.000	0.000
209	A	332	VAL	0	-0.073	-0.028	46.846	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	333	ILE	0	-0.028	-0.010	44.784	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	334	GLN	0	0.018	0.004	38.951	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	335	THR	0	-0.026	-0.006	37.069	-0.138	-0.138	0.000	0.000	0.000	0.000

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