FMO DATABASE

FMODB ID: VQ7K1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2130460.528744
FMO2-HF: Nuclear repulsion	2047360.601306
FMO2-HF: Total energy	-83099.927438
FMO2-MP2: Total energy	-83342.495546

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.
-96.585	-96.837	33.574	-12.192	-21.13	-0.116

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 : 0.875 / q_NPA : 0.915

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	0.069	0.050	2.908	-5.896	-2.807	0.175	-1.491	-1.774	-0.009
4	A	120	ALA	0	0.024	-0.001	5.618	3.683	3.683	0.000	0.000	0.000	0.000
5	A	121	TYR	0	0.005	-0.006	5.506	2.017	2.017	0.000	0.000	0.000	0.000
6	A	122	LEU	0	0.016	0.003	9.083	1.996	1.996	0.000	0.000	0.000	0.000
7	A	123	GLY	0	-0.022	0.004	11.391	1.280	1.280	0.000	0.000	0.000	0.000
8	A	124	LYS	1	0.884	0.937	13.470	18.479	18.479	0.000	0.000	0.000	0.000
9	A	125	ILE	0	0.026	0.023	12.820	0.938	0.938	0.000	0.000	0.000	0.000
10	A	126	LYS	1	0.966	0.986	16.573	12.336	12.336	0.000	0.000	0.000	0.000
11	A	127	PRO	0	0.075	0.034	17.704	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	128	GLN	0	0.005	0.010	18.773	0.047	0.047	0.000	0.000	0.000	0.000
13	A	129	GLN	0	-0.030	-0.011	18.948	0.159	0.159	0.000	0.000	0.000	0.000
14	A	130	LEU	0	0.017	0.011	13.263	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	131	ALA	0	0.008	0.001	17.205	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	132	ASP	-1	-0.900	-0.977	19.369	-13.005	-13.005	0.000	0.000	0.000	0.000
17	A	133	PHE	0	-0.050	-0.013	14.850	0.216	0.216	0.000	0.000	0.000	0.000
18	A	134	ILE	0	-0.035	-0.033	13.445	-0.370	-0.370	0.000	0.000	0.000	0.000
19	A	135	ILE	0	0.012	0.020	16.603	-0.307	-0.307	0.000	0.000	0.000	0.000
20	A	136	ASN	0	-0.032	-0.022	19.678	0.540	0.540	0.000	0.000	0.000	0.000
21	A	137	GLU	-1	-0.919	-0.939	14.529	-19.394	-19.394	0.000	0.000	0.000	0.000
22	A	138	HIS	0	0.033	0.014	15.803	-0.640	-0.640	0.000	0.000	0.000	0.000
23	A	139	PRO	0	0.112	0.044	15.137	-1.710	-1.710	0.000	0.000	0.000	0.000
24	A	140	GLN	0	0.031	0.027	10.726	0.737	0.737	0.000	0.000	0.000	0.000
25	A	141	THR	0	-0.004	-0.007	10.747	-3.060	-3.060	0.000	0.000	0.000	0.000
26	A	142	ILE	0	0.016	0.012	10.713	-2.746	-2.746	0.000	0.000	0.000	0.000
27	A	143	ALA	0	0.017	0.015	11.086	-1.287	-1.287	0.000	0.000	0.000	0.000
28	A	144	LEU	0	-0.046	-0.029	4.526	-4.107	-4.015	-0.001	-0.003	-0.088	0.000
29	A	145	ILE	0	-0.011	0.001	6.511	-5.936	-5.936	0.000	0.000	0.000	0.000
30	A	146	LEU	0	0.038	0.003	8.428	-1.410	-1.410	0.000	0.000	0.000	0.000
31	A	147	ALA	0	-0.020	-0.001	6.284	0.517	0.517	0.000	0.000	0.000	0.000
32	A	148	HIS	0	-0.066	-0.041	1.963	-54.976	-54.544	11.092	-6.101	-5.423	-0.099
33	A	149	MET	0	-0.071	-0.013	6.313	2.044	2.044	0.000	0.000	0.000	0.000
34	A	150	GLU	-1	-0.883	-0.938	10.046	-22.649	-22.649	0.000	0.000	0.000	0.000
35	A	151	ALA	0	0.033	0.001	12.715	0.596	0.596	0.000	0.000	0.000	0.000
36	A	152	PRO	0	0.018	0.003	14.384	0.642	0.642	0.000	0.000	0.000	0.000
37	A	153	ASN	0	0.038	0.019	14.737	1.310	1.310	0.000	0.000	0.000	0.000
38	A	154	ALA	0	0.016	0.023	12.547	0.543	0.543	0.000	0.000	0.000	0.000
39	A	155	ALA	0	-0.005	-0.004	14.546	0.650	0.650	0.000	0.000	0.000	0.000
40	A	156	GLU	-1	-0.797	-0.889	17.776	-14.228	-14.228	0.000	0.000	0.000	0.000
41	A	157	THR	0	-0.025	-0.010	15.544	0.489	0.489	0.000	0.000	0.000	0.000
42	A	158	LEU	0	0.006	-0.005	16.429	0.612	0.612	0.000	0.000	0.000	0.000
43	A	159	SER	0	-0.096	-0.060	18.416	0.946	0.946	0.000	0.000	0.000	0.000
44	A	160	TYR	0	-0.049	-0.046	20.868	1.038	1.038	0.000	0.000	0.000	0.000
45	A	161	PHE	0	-0.010	0.003	16.849	0.399	0.399	0.000	0.000	0.000	0.000
46	A	162	PRO	0	0.087	0.032	22.524	0.168	0.168	0.000	0.000	0.000	0.000
47	A	163	ASP	-1	-0.831	-0.910	23.338	-13.001	-13.001	0.000	0.000	0.000	0.000
48	A	164	GLU	-1	-0.943	-0.968	23.373	-12.256	-12.256	0.000	0.000	0.000	0.000
49	A	165	MET	0	0.009	0.018	19.134	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	166	LYS	1	0.800	0.879	19.149	12.766	12.766	0.000	0.000	0.000	0.000
51	A	167	ALA	0	0.011	0.022	18.568	-1.051	-1.051	0.000	0.000	0.000	0.000
52	A	168	GLU	-1	-0.911	-0.954	19.078	-15.834	-15.834	0.000	0.000	0.000	0.000
53	A	169	ILE	0	-0.033	-0.017	14.035	-1.155	-1.155	0.000	0.000	0.000	0.000
54	A	170	SER	0	-0.032	-0.032	14.444	-1.756	-1.756	0.000	0.000	0.000	0.000
55	A	171	ILE	0	-0.032	-0.022	15.259	-0.852	-0.852	0.000	0.000	0.000	0.000
56	A	172	ARG	1	0.869	0.937	13.318	18.522	18.522	0.000	0.000	0.000	0.000
57	A	173	MET	0	-0.006	-0.010	9.438	-1.234	-1.234	0.000	0.000	0.000	0.000
58	A	174	ALA	0	-0.041	-0.007	10.799	-1.962	-1.962	0.000	0.000	0.000	0.000
59	A	175	ASN	0	-0.102	-0.052	11.900	1.352	1.352	0.000	0.000	0.000	0.000
60	A	176	LEU	0	0.069	0.047	7.005	-0.487	-0.487	0.000	0.000	0.000	0.000
61	A	177	GLY	0	-0.049	-0.012	6.850	-5.438	-5.438	0.000	0.000	0.000	0.000
62	A	178	GLU	-1	-0.890	-0.958	8.589	-28.045	-28.045	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.017	-0.001	5.904	1.794	1.794	0.000	0.000	0.000	0.000
64	A	180	SER	0	0.022	0.010	5.970	-5.602	-5.602	0.000	0.000	0.000	0.000
65	A	181	PRO	0	0.097	0.021	2.877	-3.817	-2.820	0.273	-0.263	-1.007	0.000
66	A	182	GLN	0	-0.029	-0.013	2.851	-2.716	-1.245	0.362	-0.613	-1.221	-0.008
67	A	183	VAL	0	0.004	0.002	5.554	1.692	1.692	0.000	0.000	0.000	0.000
68	A	184	VAL	0	0.047	0.029	2.081	-1.223	-1.190	5.153	-1.469	-3.716	-0.008
69	A	185	LYS	1	0.916	0.958	1.636	27.619	27.249	16.251	-9.098	-6.782	0.011
70	A	186	ARG	1	0.987	1.008	2.466	33.315	26.415	0.065	7.236	-0.402	-0.002
71	A	187	VAL	0	0.013	0.002	5.860	2.488	2.488	0.000	0.000	0.000	0.000
72	A	188	SER	0	-0.013	-0.020	2.791	4.459	5.289	0.205	-0.386	-0.649	-0.001
73	A	189	THR	0	0.021	0.004	4.510	3.901	3.975	-0.001	-0.004	-0.068	0.000
74	A	190	VAL	0	-0.036	-0.016	6.317	2.199	2.199	0.000	0.000	0.000	0.000
75	A	191	LEU	0	0.010	0.007	8.355	1.782	1.782	0.000	0.000	0.000	0.000
76	A	192	GLU	-1	-0.920	-0.967	6.764	-23.674	-23.674	0.000	0.000	0.000	0.000
77	A	193	ASN	0	-0.067	-0.057	9.272	2.407	2.407	0.000	0.000	0.000	0.000
78	A	194	LYS	1	0.832	0.937	12.017	19.224	19.224	0.000	0.000	0.000	0.000
79	A	195	LEU	0	-0.051	-0.034	10.889	0.675	0.675	0.000	0.000	0.000	0.000
80	A	196	GLU	-1	-0.992	-0.964	14.327	-14.190	-14.190	0.000	0.000	0.000	0.000
81	A	204	GLU	-1	-0.962	-0.987	25.488	-10.123	-10.123	0.000	0.000	0.000	0.000
82	A	205	VAL	0	-0.012	-0.011	28.493	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	206	GLY	0	0.013	0.025	31.332	0.041	0.041	0.000	0.000	0.000	0.000
84	A	207	GLY	0	0.038	0.004	30.248	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	208	LEU	0	0.006	-0.011	29.871	0.260	0.260	0.000	0.000	0.000	0.000
86	A	209	ARG	1	0.969	0.961	30.902	9.545	9.545	0.000	0.000	0.000	0.000
87	A	210	ALA	0	0.002	0.011	33.116	0.253	0.253	0.000	0.000	0.000	0.000
88	A	211	VAL	0	0.016	0.016	35.025	0.289	0.289	0.000	0.000	0.000	0.000
89	A	212	ALA	0	0.041	0.021	35.928	0.266	0.266	0.000	0.000	0.000	0.000
90	A	213	GLU	-1	-0.896	-0.949	35.984	-8.266	-8.266	0.000	0.000	0.000	0.000
91	A	214	ILE	0	-0.002	0.006	39.155	0.246	0.246	0.000	0.000	0.000	0.000
92	A	215	PHE	0	-0.009	-0.035	40.388	0.223	0.223	0.000	0.000	0.000	0.000
93	A	216	ASN	0	-0.002	0.007	39.275	0.184	0.184	0.000	0.000	0.000	0.000
94	A	217	ARG	1	0.798	0.891	42.933	7.108	7.108	0.000	0.000	0.000	0.000
95	A	218	LEU	0	-0.029	0.012	44.426	0.199	0.199	0.000	0.000	0.000	0.000
96	A	219	GLY	0	0.031	0.019	47.191	0.022	0.022	0.000	0.000	0.000	0.000
97	A	220	GLN	0	0.093	0.033	48.087	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	221	LYS	1	0.949	0.975	48.871	5.852	5.852	0.000	0.000	0.000	0.000
99	A	222	SER	0	0.042	0.017	49.318	-0.071	-0.071	0.000	0.000	0.000	0.000
100	A	223	ALA	0	0.069	0.052	44.725	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	224	LYS	1	0.932	0.971	44.641	6.394	6.394	0.000	0.000	0.000	0.000
102	A	225	THR	0	-0.063	-0.046	46.066	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	226	THR	0	-0.015	-0.033	43.316	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	227	LEU	0	0.012	0.015	39.594	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	228	ALA	0	0.008	0.014	41.901	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	229	ARG	1	0.923	0.961	44.020	6.466	6.466	0.000	0.000	0.000	0.000
107	A	230	ILE	0	0.006	0.018	38.020	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	231	GLU	-1	-0.922	-0.969	39.304	-7.868	-7.868	0.000	0.000	0.000	0.000
109	A	232	SER	0	-0.087	-0.049	40.085	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	233	VAL	0	-0.065	-0.034	38.857	0.030	0.030	0.000	0.000	0.000	0.000
111	A	234	ASP	-1	-0.874	-0.938	33.816	-9.559	-9.559	0.000	0.000	0.000	0.000
112	A	235	ASN	0	0.047	0.012	35.267	0.135	0.135	0.000	0.000	0.000	0.000
113	A	236	LYS	1	0.913	0.959	26.650	11.793	11.793	0.000	0.000	0.000	0.000
114	A	237	LEU	0	0.012	0.023	32.619	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	238	ALA	0	0.019	0.016	33.923	0.066	0.066	0.000	0.000	0.000	0.000
116	A	239	GLY	0	0.022	0.007	35.508	0.133	0.133	0.000	0.000	0.000	0.000
117	A	240	ALA	0	0.008	0.007	31.383	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	241	ILE	0	-0.011	-0.026	33.174	0.023	0.023	0.000	0.000	0.000	0.000
119	A	242	LYS	1	0.914	0.949	35.831	7.968	7.968	0.000	0.000	0.000	0.000
120	A	243	GLU	-1	-1.002	-1.002	32.186	-9.735	-9.735	0.000	0.000	0.000	0.000
121	A	244	MET	0	-0.014	0.018	30.013	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	245	MET	0	-0.111	-0.047	35.130	0.142	0.142	0.000	0.000	0.000	0.000
123	A	246	PHE	0	-0.026	-0.012	38.826	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	247	THR	0	-0.019	-0.034	40.210	0.308	0.308	0.000	0.000	0.000	0.000
125	A	248	PHE	0	0.002	-0.015	42.609	0.026	0.026	0.000	0.000	0.000	0.000
126	A	249	GLU	-1	-0.793	-0.896	41.487	-7.618	-7.618	0.000	0.000	0.000	0.000
127	A	250	ASP	-1	-0.783	-0.869	38.350	-8.512	-8.512	0.000	0.000	0.000	0.000
128	A	251	ILE	0	-0.031	-0.022	40.833	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	252	VAL	0	-0.025	-0.006	39.796	0.053	0.053	0.000	0.000	0.000	0.000
130	A	253	LYS	1	0.834	0.906	35.468	8.872	8.872	0.000	0.000	0.000	0.000
131	A	254	LEU	0	-0.003	0.030	39.663	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	255	ASP	-1	-0.803	-0.902	41.978	-7.201	-7.201	0.000	0.000	0.000	0.000
133	A	256	ASN	0	0.029	-0.012	43.317	0.124	0.124	0.000	0.000	0.000	0.000
134	A	257	PHE	0	0.006	-0.005	46.363	0.190	0.190	0.000	0.000	0.000	0.000
135	A	258	ALA	0	0.059	0.031	45.234	0.156	0.156	0.000	0.000	0.000	0.000
136	A	259	ILE	0	-0.011	0.000	45.912	0.151	0.151	0.000	0.000	0.000	0.000
137	A	260	ARG	1	0.874	0.943	48.865	6.529	6.529	0.000	0.000	0.000	0.000
138	A	261	GLU	-1	-0.824	-0.888	50.119	-5.845	-5.845	0.000	0.000	0.000	0.000
139	A	262	ILE	0	0.002	0.002	47.351	0.118	0.118	0.000	0.000	0.000	0.000
140	A	263	LEU	0	-0.032	-0.017	51.886	0.144	0.144	0.000	0.000	0.000	0.000
141	A	264	LYS	1	0.772	0.870	54.307	5.970	5.970	0.000	0.000	0.000	0.000
142	A	265	VAL	0	-0.038	-0.011	55.059	0.118	0.118	0.000	0.000	0.000	0.000
143	A	266	ALA	0	-0.011	-0.002	54.554	0.074	0.074	0.000	0.000	0.000	0.000
144	A	267	ASP	-1	-0.789	-0.886	56.640	-5.132	-5.132	0.000	0.000	0.000	0.000
145	A	268	LYS	1	0.885	0.936	58.262	5.451	5.451	0.000	0.000	0.000	0.000
146	A	269	LYS	1	0.923	0.951	59.297	5.015	5.015	0.000	0.000	0.000	0.000
147	A	270	ASP	-1	-0.813	-0.892	56.777	-5.535	-5.535	0.000	0.000	0.000	0.000
148	A	271	LEU	0	0.016	0.003	52.350	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	272	SER	0	0.019	0.010	54.748	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	273	LEU	0	0.020	-0.005	55.992	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	274	ALA	0	-0.034	-0.020	52.126	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	275	LEU	0	-0.003	-0.008	49.676	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	276	LYS	1	0.796	0.907	51.345	5.660	5.660	0.000	0.000	0.000	0.000
154	A	277	THR	0	-0.031	-0.019	48.957	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	278	SER	0	0.007	0.019	46.869	-0.185	-0.185	0.000	0.000	0.000	0.000
156	A	279	THR	0	0.053	0.023	41.800	0.092	0.092	0.000	0.000	0.000	0.000
157	A	280	LYS	1	0.894	0.925	45.211	6.813	6.813	0.000	0.000	0.000	0.000
158	A	281	ASP	-1	-0.889	-0.943	42.121	-7.653	-7.653	0.000	0.000	0.000	0.000
159	A	282	LEU	0	-0.009	-0.007	44.484	0.069	0.069	0.000	0.000	0.000	0.000
160	A	283	THR	0	0.013	-0.003	45.978	0.155	0.155	0.000	0.000	0.000	0.000
161	A	284	ASP	-1	-0.796	-0.893	47.427	-6.513	-6.513	0.000	0.000	0.000	0.000
162	A	285	LYS	1	0.817	0.932	42.413	7.691	7.691	0.000	0.000	0.000	0.000
163	A	286	PHE	0	0.040	0.005	47.809	0.087	0.087	0.000	0.000	0.000	0.000
164	A	287	LEU	0	0.004	-0.001	51.052	0.108	0.108	0.000	0.000	0.000	0.000
165	A	288	ASN	0	-0.054	-0.043	49.375	0.171	0.171	0.000	0.000	0.000	0.000
166	A	289	ASN	0	-0.077	-0.039	48.422	0.056	0.056	0.000	0.000	0.000	0.000
167	A	290	MET	0	-0.047	0.002	52.637	0.132	0.132	0.000	0.000	0.000	0.000
168	A	291	SER	0	0.011	0.003	56.293	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	292	SER	0	0.073	0.020	58.418	0.003	0.003	0.000	0.000	0.000	0.000
170	A	293	ARG	1	0.961	0.982	59.385	5.055	5.055	0.000	0.000	0.000	0.000
171	A	294	ALA	0	-0.054	-0.029	60.034	0.040	0.040	0.000	0.000	0.000	0.000
172	A	295	ALA	0	0.035	0.006	56.675	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	296	GLU	-1	-0.897	-0.951	58.397	-5.231	-5.231	0.000	0.000	0.000	0.000
174	A	297	GLN	0	0.017	0.021	60.855	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	298	PHE	0	0.011	0.012	54.833	0.003	0.003	0.000	0.000	0.000	0.000
176	A	299	VAL	0	0.020	0.004	56.105	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	300	GLU	-1	-0.912	-0.954	58.591	-5.040	-5.040	0.000	0.000	0.000	0.000
178	A	301	GLU	-1	-0.948	-0.985	61.020	-5.297	-5.297	0.000	0.000	0.000	0.000
179	A	302	MET	0	-0.031	-0.012	53.203	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	303	GLN	0	-0.057	-0.022	58.939	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	304	TYR	0	-0.034	-0.021	60.251	0.056	0.056	0.000	0.000	0.000	0.000
182	A	305	LEU	0	-0.028	-0.003	58.934	0.051	0.051	0.000	0.000	0.000	0.000
183	A	306	GLY	0	-0.009	0.019	61.037	0.015	0.015	0.000	0.000	0.000	0.000
184	A	307	ALA	0	-0.019	-0.009	58.066	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	308	VAL	0	0.032	0.016	55.499	0.076	0.076	0.000	0.000	0.000	0.000
186	A	309	LYS	1	0.804	0.873	56.348	5.386	5.386	0.000	0.000	0.000	0.000
187	A	310	ILE	0	0.068	0.027	49.899	0.028	0.028	0.000	0.000	0.000	0.000
188	A	311	LYS	1	0.972	0.987	53.301	5.638	5.638	0.000	0.000	0.000	0.000
189	A	312	ASP	-1	-0.797	-0.879	55.146	-5.524	-5.524	0.000	0.000	0.000	0.000
190	A	313	VAL	0	0.018	0.014	51.502	0.027	0.027	0.000	0.000	0.000	0.000
191	A	314	ASP	-1	-0.858	-0.929	50.315	-6.543	-6.543	0.000	0.000	0.000	0.000
192	A	315	VAL	0	-0.071	-0.048	52.138	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	316	ALA	0	0.003	0.009	54.855	0.030	0.030	0.000	0.000	0.000	0.000
194	A	317	GLN	0	0.007	-0.019	48.451	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	318	ARG	1	0.755	0.873	47.617	6.370	6.370	0.000	0.000	0.000	0.000
196	A	319	LYS	1	0.843	0.912	51.336	5.470	5.470	0.000	0.000	0.000	0.000
197	A	320	ILE	0	-0.020	-0.001	49.545	0.022	0.022	0.000	0.000	0.000	0.000
198	A	321	ILE	0	0.025	0.015	45.165	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	322	GLU	-1	-0.847	-0.907	48.342	-6.105	-6.105	0.000	0.000	0.000	0.000
200	A	323	ILE	0	-0.015	0.001	50.888	0.032	0.032	0.000	0.000	0.000	0.000
201	A	324	VAL	0	0.011	0.007	45.051	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	325	GLN	0	0.013	0.005	45.665	-0.094	-0.094	0.000	0.000	0.000	0.000
203	A	326	SER	0	0.048	0.030	47.322	0.023	0.023	0.000	0.000	0.000	0.000
204	A	327	LEU	0	-0.022	-0.026	48.823	0.034	0.034	0.000	0.000	0.000	0.000
205	A	328	GLN	0	0.024	0.008	41.492	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	329	GLU	-1	-0.897	-0.926	45.354	-6.525	-6.525	0.000	0.000	0.000	0.000
207	A	330	LYS	1	0.853	0.927	47.275	5.914	5.914	0.000	0.000	0.000	0.000
208	A	331	GLY	0	0.018	0.028	45.765	0.057	0.057	0.000	0.000	0.000	0.000
209	A	332	VAL	0	-0.071	-0.029	46.717	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	333	ILE	0	-0.036	-0.011	44.855	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	334	GLN	0	0.028	0.008	38.931	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	335	THR	0	-0.025	-0.005	36.599	-0.146	-0.146	0.000	0.000	0.000	0.000

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