FMO DATABASE

FMODB ID: YZMN2

Calculation Name: 4PJQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PJQ

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2117781.242837
FMO2-HF: Nuclear repulsion	2037617.858238
FMO2-HF: Total energy	-80163.384599
FMO2-MP2: Total energy	-80397.704736

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(B:88:ARG)

Summations of interaction energy for fragment #1(B:88:ARG)

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.
-300.64	-290.485	11.046	-10.19	-11.011	-0.128

Interaction energy analysis for fragmet #1(B:88:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.918

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	B	90	GLU	-1	-0.842	-0.926	3.610	-26.750	-24.841	0.005	-0.796	-1.118	0.000
4	B	91	GLU	-1	-0.837	-0.920	2.091	-125.234	-117.709	11.040	-9.052	-9.513	-0.128
5	B	92	ALA	0	-0.047	-0.025	3.924	3.753	4.474	0.001	-0.342	-0.380	0.000
6	B	93	LEU	0	0.015	0.000	5.459	3.752	3.752	0.000	0.000	0.000	0.000
7	B	94	GLU	-1	-0.933	-0.948	7.498	-30.025	-30.025	0.000	0.000	0.000	0.000
8	B	95	LEU	0	-0.007	-0.019	7.134	1.997	1.997	0.000	0.000	0.000	0.000
9	B	96	PHE	0	-0.023	-0.007	9.355	2.485	2.485	0.000	0.000	0.000	0.000
10	B	97	GLU	-1	-0.869	-0.957	11.344	-15.903	-15.903	0.000	0.000	0.000	0.000
11	B	98	GLU	-1	-0.973	-0.979	12.070	-22.958	-22.958	0.000	0.000	0.000	0.000
12	B	99	MET	0	-0.065	-0.030	13.274	0.825	0.825	0.000	0.000	0.000	0.000
13	B	100	LYS	1	0.870	0.938	14.962	17.847	17.847	0.000	0.000	0.000	0.000
14	B	101	GLU	-1	-0.981	-0.971	17.021	-15.106	-15.106	0.000	0.000	0.000	0.000
15	B	102	LYS	1	0.866	0.936	16.866	18.347	18.347	0.000	0.000	0.000	0.000
16	B	103	GLY	0	-0.023	-0.004	20.133	0.428	0.428	0.000	0.000	0.000	0.000
17	B	104	ILE	0	-0.062	-0.024	17.514	0.516	0.516	0.000	0.000	0.000	0.000
18	B	105	VAL	0	-0.012	-0.006	18.794	-0.442	-0.442	0.000	0.000	0.000	0.000
19	B	106	PRO	0	-0.015	-0.023	15.108	-0.115	-0.115	0.000	0.000	0.000	0.000
20	B	107	ASP	-1	-0.823	-0.894	15.946	-14.762	-14.762	0.000	0.000	0.000	0.000
21	B	108	VAL	0	0.031	-0.015	16.254	-0.604	-0.604	0.000	0.000	0.000	0.000
22	B	109	VAL	0	-0.004	0.001	12.908	-0.463	-0.463	0.000	0.000	0.000	0.000
23	B	110	THR	0	0.003	0.004	11.054	-0.862	-0.862	0.000	0.000	0.000	0.000
24	B	111	TYR	0	0.030	0.004	11.591	-1.199	-1.199	0.000	0.000	0.000	0.000
25	B	112	THR	0	0.024	0.020	13.440	-0.282	-0.282	0.000	0.000	0.000	0.000
26	B	113	THR	0	-0.065	-0.041	7.600	-0.549	-0.549	0.000	0.000	0.000	0.000
27	B	114	LEU	0	-0.024	-0.010	7.942	-1.398	-1.398	0.000	0.000	0.000	0.000
28	B	115	ILE	0	0.020	0.021	10.004	-0.117	-0.117	0.000	0.000	0.000	0.000
29	B	116	SER	0	-0.007	-0.005	10.854	0.583	0.583	0.000	0.000	0.000	0.000
30	B	117	GLY	0	-0.080	-0.035	7.388	0.011	0.011	0.000	0.000	0.000	0.000
31	B	118	LEU	0	0.024	-0.007	8.113	-0.044	-0.044	0.000	0.000	0.000	0.000
32	B	119	GLY	0	0.027	0.024	10.322	0.955	0.955	0.000	0.000	0.000	0.000
33	B	120	LYS	1	0.887	0.927	7.388	24.575	24.575	0.000	0.000	0.000	0.000
34	B	121	ALA	0	-0.062	-0.021	8.102	0.355	0.355	0.000	0.000	0.000	0.000
35	B	122	GLY	0	0.002	0.014	9.987	0.435	0.435	0.000	0.000	0.000	0.000
36	B	123	ARG	1	0.725	0.830	8.534	21.550	21.550	0.000	0.000	0.000	0.000
37	B	124	LEU	0	0.022	0.000	13.689	-0.297	-0.297	0.000	0.000	0.000	0.000
38	B	125	GLU	-1	-0.839	-0.937	16.315	-12.055	-12.055	0.000	0.000	0.000	0.000
39	B	126	GLU	-1	-0.727	-0.821	13.146	-18.233	-18.233	0.000	0.000	0.000	0.000
40	B	127	ALA	0	-0.025	-0.011	14.091	-0.194	-0.194	0.000	0.000	0.000	0.000
41	B	128	LEU	0	0.007	-0.005	15.472	0.209	0.209	0.000	0.000	0.000	0.000
42	B	129	GLU	-1	-0.940	-0.956	17.605	-14.143	-14.143	0.000	0.000	0.000	0.000
43	B	130	LEU	0	-0.044	-0.031	12.789	0.106	0.106	0.000	0.000	0.000	0.000
44	B	131	PHE	0	-0.011	-0.007	17.291	0.078	0.078	0.000	0.000	0.000	0.000
45	B	132	GLU	-1	-0.855	-0.949	19.574	-11.057	-11.057	0.000	0.000	0.000	0.000
46	B	133	GLU	-1	-0.913	-0.950	18.524	-14.503	-14.503	0.000	0.000	0.000	0.000
47	B	134	MET	0	-0.074	-0.018	18.400	0.171	0.171	0.000	0.000	0.000	0.000
48	B	135	LYS	1	0.887	0.937	20.744	10.965	10.965	0.000	0.000	0.000	0.000
49	B	136	GLU	-1	-0.991	-0.977	24.121	-10.763	-10.763	0.000	0.000	0.000	0.000
50	B	137	LYS	1	0.880	0.944	20.811	13.220	13.220	0.000	0.000	0.000	0.000
51	B	138	GLY	0	-0.026	-0.005	24.638	0.017	0.017	0.000	0.000	0.000	0.000
52	B	139	ILE	0	-0.048	-0.015	19.699	0.071	0.071	0.000	0.000	0.000	0.000
53	B	140	VAL	0	0.001	-0.013	23.021	0.173	0.173	0.000	0.000	0.000	0.000
54	B	141	PRO	0	-0.021	-0.008	20.525	-0.289	-0.289	0.000	0.000	0.000	0.000
55	B	142	ASP	-1	-0.827	-0.923	18.811	-14.023	-14.023	0.000	0.000	0.000	0.000
56	B	143	VAL	0	0.061	0.006	21.179	-0.144	-0.144	0.000	0.000	0.000	0.000
57	B	144	VAL	0	-0.001	0.007	15.651	0.041	0.041	0.000	0.000	0.000	0.000
58	B	145	THR	0	0.015	0.018	17.181	-0.523	-0.523	0.000	0.000	0.000	0.000
59	B	146	TYR	0	0.015	-0.006	18.194	-0.076	-0.076	0.000	0.000	0.000	0.000
60	B	147	THR	0	-0.007	0.001	19.619	-0.075	-0.075	0.000	0.000	0.000	0.000
61	B	148	THR	0	-0.029	-0.012	14.260	-0.208	-0.208	0.000	0.000	0.000	0.000
62	B	149	LEU	0	-0.004	-0.005	16.935	-0.032	-0.032	0.000	0.000	0.000	0.000
63	B	150	ILE	0	0.025	0.028	18.926	0.247	0.247	0.000	0.000	0.000	0.000
64	B	151	SER	0	-0.025	-0.015	18.305	0.439	0.439	0.000	0.000	0.000	0.000
65	B	152	GLY	0	0.003	-0.006	17.788	0.133	0.133	0.000	0.000	0.000	0.000
66	B	153	LEU	0	0.017	0.009	18.471	0.133	0.133	0.000	0.000	0.000	0.000
67	B	154	GLY	0	0.009	0.005	21.808	0.385	0.385	0.000	0.000	0.000	0.000
68	B	155	LYS	1	0.820	0.907	19.024	12.171	12.171	0.000	0.000	0.000	0.000
69	B	156	ALA	0	-0.021	-0.004	20.383	0.181	0.181	0.000	0.000	0.000	0.000
70	B	157	GLY	0	-0.038	-0.006	21.947	0.261	0.261	0.000	0.000	0.000	0.000
71	B	158	ARG	1	0.833	0.926	23.040	11.530	11.530	0.000	0.000	0.000	0.000
72	B	159	LEU	0	0.001	-0.007	26.186	-0.152	-0.152	0.000	0.000	0.000	0.000
73	B	160	GLU	-1	-0.860	-0.940	28.369	-8.319	-8.319	0.000	0.000	0.000	0.000
74	B	161	GLU	-1	-0.819	-0.912	25.760	-10.368	-10.368	0.000	0.000	0.000	0.000
75	B	162	ALA	0	-0.030	-0.012	24.957	-0.148	-0.148	0.000	0.000	0.000	0.000
76	B	163	LEU	0	-0.025	-0.018	26.157	-0.061	-0.061	0.000	0.000	0.000	0.000
77	B	164	GLU	-1	-0.912	-0.947	28.630	-9.161	-9.161	0.000	0.000	0.000	0.000
78	B	165	LEU	0	0.002	-0.015	22.594	-0.050	-0.050	0.000	0.000	0.000	0.000
79	B	166	PHE	0	-0.029	-0.022	26.790	-0.141	-0.141	0.000	0.000	0.000	0.000
80	B	167	GLU	-1	-0.900	-0.958	28.339	-8.343	-8.343	0.000	0.000	0.000	0.000
81	B	168	GLU	-1	-0.797	-0.892	26.698	-10.348	-10.348	0.000	0.000	0.000	0.000
82	B	169	MET	0	-0.086	-0.031	24.634	-0.110	-0.110	0.000	0.000	0.000	0.000
83	B	170	LYS	1	0.848	0.917	28.133	8.506	8.506	0.000	0.000	0.000	0.000
84	B	171	GLU	-1	-0.965	-0.965	31.539	-8.457	-8.457	0.000	0.000	0.000	0.000
85	B	172	LYS	1	0.819	0.921	25.416	10.945	10.945	0.000	0.000	0.000	0.000
86	B	173	GLY	0	-0.027	-0.011	30.396	-0.141	-0.141	0.000	0.000	0.000	0.000
87	B	174	ILE	0	-0.069	-0.028	25.145	-0.124	-0.124	0.000	0.000	0.000	0.000
88	B	175	VAL	0	-0.024	-0.016	28.826	0.192	0.192	0.000	0.000	0.000	0.000
89	B	176	PRO	0	-0.008	-0.004	26.362	-0.381	-0.381	0.000	0.000	0.000	0.000
90	B	177	ASP	-1	-0.848	-0.936	23.113	-11.599	-11.599	0.000	0.000	0.000	0.000
91	B	178	VAL	0	0.039	0.004	25.272	0.065	0.065	0.000	0.000	0.000	0.000
92	B	179	VAL	0	0.013	0.013	20.797	0.167	0.167	0.000	0.000	0.000	0.000
93	B	180	THR	0	0.019	0.008	24.177	-0.048	-0.048	0.000	0.000	0.000	0.000
94	B	181	TYR	0	0.008	-0.018	25.158	0.088	0.088	0.000	0.000	0.000	0.000
95	B	182	THR	0	-0.028	-0.005	26.148	0.330	0.330	0.000	0.000	0.000	0.000
96	B	183	THR	0	-0.058	-0.030	23.347	0.063	0.063	0.000	0.000	0.000	0.000
97	B	184	LEU	0	0.017	0.009	25.948	0.146	0.146	0.000	0.000	0.000	0.000
98	B	185	ILE	0	0.030	0.021	28.659	0.245	0.245	0.000	0.000	0.000	0.000
99	B	186	SER	0	-0.045	-0.019	27.894	0.216	0.216	0.000	0.000	0.000	0.000
100	B	187	GLY	0	-0.026	-0.015	28.846	0.166	0.166	0.000	0.000	0.000	0.000
101	B	188	LEU	0	0.038	0.013	29.713	0.172	0.172	0.000	0.000	0.000	0.000
102	B	189	GLY	0	0.012	0.013	33.118	0.241	0.241	0.000	0.000	0.000	0.000
103	B	190	LYS	1	0.907	0.954	28.804	9.431	9.431	0.000	0.000	0.000	0.000
104	B	191	ALA	0	-0.067	-0.030	32.899	0.114	0.114	0.000	0.000	0.000	0.000
105	B	192	GLY	0	-0.028	-0.015	34.643	0.166	0.166	0.000	0.000	0.000	0.000
106	B	193	ARG	1	0.841	0.921	33.962	8.171	8.171	0.000	0.000	0.000	0.000
107	B	194	LEU	0	-0.017	-0.024	37.621	-0.096	-0.096	0.000	0.000	0.000	0.000
108	B	195	GLU	-1	-0.900	-0.963	39.488	-6.513	-6.513	0.000	0.000	0.000	0.000
109	B	196	GLU	-1	-0.772	-0.871	36.752	-7.657	-7.657	0.000	0.000	0.000	0.000
110	B	197	ALA	0	-0.022	-0.011	35.346	-0.136	-0.136	0.000	0.000	0.000	0.000
111	B	198	LEU	0	-0.036	-0.024	36.308	-0.092	-0.092	0.000	0.000	0.000	0.000
112	B	199	GLU	-1	-0.922	-0.950	38.385	-7.186	-7.186	0.000	0.000	0.000	0.000
113	B	200	LEU	0	0.006	-0.006	31.895	-0.107	-0.107	0.000	0.000	0.000	0.000
114	B	201	PHE	0	-0.042	-0.029	34.948	-0.186	-0.186	0.000	0.000	0.000	0.000
115	B	202	GLU	-1	-0.905	-0.959	36.266	-7.069	-7.069	0.000	0.000	0.000	0.000
116	B	203	GLU	-1	-0.778	-0.866	34.087	-8.400	-8.400	0.000	0.000	0.000	0.000
117	B	204	MET	0	-0.046	-0.030	31.148	-0.146	-0.146	0.000	0.000	0.000	0.000
118	B	205	LYS	1	0.840	0.926	34.520	7.328	7.328	0.000	0.000	0.000	0.000
119	B	206	GLU	-1	-0.967	-0.977	37.236	-7.183	-7.183	0.000	0.000	0.000	0.000
120	B	207	LYS	1	0.822	0.918	33.367	8.303	8.303	0.000	0.000	0.000	0.000
121	B	208	GLY	0	-0.006	0.006	34.601	-0.178	-0.178	0.000	0.000	0.000	0.000
122	B	209	ILE	0	-0.052	-0.016	29.430	-0.235	-0.235	0.000	0.000	0.000	0.000
123	B	210	VAL	0	-0.039	-0.023	31.771	0.262	0.262	0.000	0.000	0.000	0.000
124	B	211	PRO	0	-0.021	-0.009	31.008	-0.288	-0.288	0.000	0.000	0.000	0.000
125	B	212	ASP	-1	-0.843	-0.920	26.916	-10.241	-10.241	0.000	0.000	0.000	0.000
126	B	213	VAL	0	0.044	0.001	30.198	0.245	0.245	0.000	0.000	0.000	0.000
127	B	214	VAL	0	0.006	0.003	27.396	0.215	0.215	0.000	0.000	0.000	0.000
128	B	215	THR	0	0.042	0.046	30.759	0.089	0.089	0.000	0.000	0.000	0.000
129	B	216	TYR	0	0.054	0.014	32.500	0.144	0.144	0.000	0.000	0.000	0.000
130	B	217	THR	0	-0.026	-0.009	33.138	0.180	0.180	0.000	0.000	0.000	0.000
131	B	218	THR	0	-0.061	-0.053	32.358	0.157	0.157	0.000	0.000	0.000	0.000
132	B	219	LEU	0	0.010	0.005	34.898	0.181	0.181	0.000	0.000	0.000	0.000
133	B	220	ILE	0	0.036	0.028	37.665	0.207	0.207	0.000	0.000	0.000	0.000
134	B	221	SER	0	-0.051	-0.022	37.472	0.265	0.265	0.000	0.000	0.000	0.000
135	B	222	GLY	0	0.003	-0.006	38.645	0.155	0.155	0.000	0.000	0.000	0.000
136	B	223	LEU	0	0.037	0.007	39.904	0.145	0.145	0.000	0.000	0.000	0.000
137	B	224	GLY	0	-0.012	0.000	42.584	0.169	0.169	0.000	0.000	0.000	0.000
138	B	225	LYS	1	0.797	0.886	40.304	7.186	7.186	0.000	0.000	0.000	0.000
139	B	226	ALA	0	-0.015	0.007	44.037	0.100	0.100	0.000	0.000	0.000	0.000
140	B	227	GLY	0	-0.033	-0.007	45.746	0.117	0.117	0.000	0.000	0.000	0.000
141	B	228	ARG	1	0.815	0.902	45.070	6.495	6.495	0.000	0.000	0.000	0.000
142	B	229	LEU	0	-0.008	-0.015	46.923	-0.101	-0.101	0.000	0.000	0.000	0.000
143	B	230	GLU	-1	-0.785	-0.889	48.134	-5.718	-5.718	0.000	0.000	0.000	0.000
144	B	231	GLU	-1	-0.758	-0.851	45.489	-6.267	-6.267	0.000	0.000	0.000	0.000
145	B	232	ALA	0	-0.027	-0.015	43.580	-0.128	-0.128	0.000	0.000	0.000	0.000
146	B	233	LEU	0	-0.002	-0.010	44.135	-0.126	-0.126	0.000	0.000	0.000	0.000
147	B	234	GLU	-1	-0.911	-0.946	46.111	-6.219	-6.219	0.000	0.000	0.000	0.000
148	B	235	LEU	0	-0.003	-0.008	39.736	-0.126	-0.126	0.000	0.000	0.000	0.000
149	B	236	PHE	0	-0.033	-0.023	41.519	-0.207	-0.207	0.000	0.000	0.000	0.000
150	B	237	GLU	-1	-0.886	-0.955	42.831	-6.392	-6.392	0.000	0.000	0.000	0.000
151	B	238	GLU	-1	-0.799	-0.887	40.604	-7.255	-7.255	0.000	0.000	0.000	0.000
152	B	239	MET	0	-0.080	-0.043	36.607	-0.120	-0.120	0.000	0.000	0.000	0.000
153	B	240	LYS	1	0.860	0.933	39.571	6.351	6.351	0.000	0.000	0.000	0.000
154	B	241	GLU	-1	-0.965	-0.971	41.970	-6.544	-6.544	0.000	0.000	0.000	0.000
155	B	242	LYS	1	0.821	0.919	37.929	7.384	7.384	0.000	0.000	0.000	0.000
156	B	243	GLY	0	-0.016	-0.002	37.757	-0.210	-0.210	0.000	0.000	0.000	0.000
157	B	244	ILE	0	-0.047	-0.011	34.104	-0.244	-0.244	0.000	0.000	0.000	0.000
158	B	245	VAL	0	-0.025	-0.016	35.812	0.222	0.222	0.000	0.000	0.000	0.000
159	B	246	PRO	0	-0.003	0.006	35.906	-0.208	-0.208	0.000	0.000	0.000	0.000
160	B	247	ASP	-1	-0.829	-0.926	33.894	-8.251	-8.251	0.000	0.000	0.000	0.000
161	B	248	VAL	0	0.042	-0.004	36.366	0.176	0.176	0.000	0.000	0.000	0.000
162	B	249	VAL	0	-0.004	0.002	34.994	0.215	0.215	0.000	0.000	0.000	0.000
163	B	250	THR	0	0.023	0.008	37.510	0.143	0.143	0.000	0.000	0.000	0.000
164	B	251	TYR	0	0.037	0.013	39.792	0.106	0.106	0.000	0.000	0.000	0.000
165	B	252	THR	0	-0.009	0.003	41.173	0.228	0.228	0.000	0.000	0.000	0.000
166	B	253	THR	0	-0.058	-0.034	40.278	0.156	0.156	0.000	0.000	0.000	0.000
167	B	254	LEU	0	0.011	0.011	42.992	0.145	0.145	0.000	0.000	0.000	0.000
168	B	255	ILE	0	0.030	0.031	45.474	0.157	0.157	0.000	0.000	0.000	0.000
169	B	256	SER	0	-0.029	-0.028	45.797	0.163	0.163	0.000	0.000	0.000	0.000
170	B	257	GLY	0	-0.033	-0.013	47.006	0.120	0.120	0.000	0.000	0.000	0.000
171	B	258	LEU	0	0.050	0.024	48.424	0.115	0.115	0.000	0.000	0.000	0.000
172	B	259	GLY	0	-0.007	0.000	50.996	0.128	0.128	0.000	0.000	0.000	0.000
173	B	260	LYS	1	0.843	0.906	48.217	6.051	6.051	0.000	0.000	0.000	0.000
174	B	261	ALA	0	-0.009	0.008	52.507	0.083	0.083	0.000	0.000	0.000	0.000
175	B	262	GLY	0	-0.030	-0.004	54.201	0.091	0.091	0.000	0.000	0.000	0.000
176	B	263	ARG	1	0.744	0.856	53.203	5.655	5.655	0.000	0.000	0.000	0.000
177	B	264	LEU	0	-0.011	-0.014	54.715	-0.089	-0.089	0.000	0.000	0.000	0.000
178	B	265	GLU	-1	-0.886	-0.954	55.600	-5.163	-5.163	0.000	0.000	0.000	0.000
179	B	266	GLU	-1	-0.768	-0.878	53.095	-5.587	-5.587	0.000	0.000	0.000	0.000
180	B	267	ALA	0	-0.014	-0.010	51.081	-0.114	-0.114	0.000	0.000	0.000	0.000
181	B	268	LEU	0	-0.042	-0.024	51.271	-0.107	-0.107	0.000	0.000	0.000	0.000
182	B	269	GLU	-1	-0.905	-0.946	52.764	-5.600	-5.600	0.000	0.000	0.000	0.000
183	B	270	LEU	0	0.033	0.010	46.560	-0.115	-0.115	0.000	0.000	0.000	0.000
184	B	271	PHE	0	-0.058	-0.040	47.932	-0.147	-0.147	0.000	0.000	0.000	0.000
185	B	272	GLU	-1	-0.889	-0.961	48.811	-5.809	-5.809	0.000	0.000	0.000	0.000
186	B	273	GLU	-1	-0.825	-0.909	46.205	-6.493	-6.493	0.000	0.000	0.000	0.000
187	B	274	MET	0	-0.073	-0.040	42.907	-0.116	-0.116	0.000	0.000	0.000	0.000
188	B	275	LYS	1	0.862	0.931	44.808	5.731	5.731	0.000	0.000	0.000	0.000
189	B	276	GLU	-1	-0.951	-0.961	46.870	-6.098	-6.098	0.000	0.000	0.000	0.000
190	B	277	LYS	1	0.853	0.934	41.984	6.769	6.769	0.000	0.000	0.000	0.000
191	B	278	GLY	0	-0.018	0.001	42.015	-0.179	-0.179	0.000	0.000	0.000	0.000
192	B	279	ILE	0	-0.041	-0.010	39.320	-0.168	-0.168	0.000	0.000	0.000	0.000
193	B	280	VAL	0	-0.032	-0.020	40.706	0.179	0.179	0.000	0.000	0.000	0.000
194	B	281	PRO	0	-0.010	-0.003	41.966	-0.085	-0.085	0.000	0.000	0.000	0.000
195	B	282	ASP	-1	-0.838	-0.906	41.015	-7.187	-7.187	0.000	0.000	0.000	0.000
196	B	283	VAL	0	-0.019	-0.035	44.055	0.158	0.158	0.000	0.000	0.000	0.000
197	B	284	VAL	0	0.034	0.008	44.130	0.158	0.158	0.000	0.000	0.000	0.000
198	B	285	THR	0	0.052	0.037	45.373	0.121	0.121	0.000	0.000	0.000	0.000
199	B	286	TYR	0	0.047	0.025	47.906	0.176	0.176	0.000	0.000	0.000	0.000
200	B	287	THR	0	-0.056	-0.028	49.765	0.141	0.141	0.000	0.000	0.000	0.000
201	B	288	THR	0	-0.018	-0.013	49.554	0.128	0.128	0.000	0.000	0.000	0.000
202	B	289	LEU	0	0.031	0.018	51.304	0.124	0.124	0.000	0.000	0.000	0.000
203	B	290	ILE	0	0.001	0.004	53.815	0.117	0.117	0.000	0.000	0.000	0.000
204	B	291	SER	0	-0.067	-0.029	55.046	0.132	0.132	0.000	0.000	0.000	0.000
205	B	292	GLY	0	-0.022	-0.013	56.165	0.101	0.101	0.000	0.000	0.000	0.000
206	B	293	LEU	0	0.034	0.007	57.651	0.087	0.087	0.000	0.000	0.000	0.000
207	B	294	GLY	0	-0.003	0.004	59.673	0.093	0.093	0.000	0.000	0.000	0.000
208	B	295	LYS	1	0.856	0.923	56.961	5.274	5.274	0.000	0.000	0.000	0.000
209	B	296	ALA	0	-0.007	0.012	62.393	0.072	0.072	0.000	0.000	0.000	0.000
210	B	297	GLY	0	-0.044	-0.010	63.889	0.063	0.063	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:88:ARG)