FMO DATABASE

FMODB ID: JLV79

Calculation Name: 5JHO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JHO

Chain ID: B

ChEMBL ID:

UniProt ID: Q2Y0W8

Base Structure: X-ray

Registration Date: 2023-06-22

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3008568.326563
FMO2-HF: Nuclear repulsion	2915940.347223
FMO2-HF: Total energy	-92627.97934
FMO2-MP2: Total energy	-92898.63737

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:43:SER)

Summations of interaction energy for fragment #1(B:43:SER)

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.
-26.143	-20.555	5.032	-4.75	-5.872	0.027

Interaction energy analysis for fragmet #1(B:43:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.021

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	45	ARG	1	0.890	0.938	2.661	-12.059	-8.346	1.134	-2.179	-2.669	0.026
4	B	46	VAL	0	-0.011	-0.013	2.022	-3.162	-3.243	3.831	-2.033	-1.718	0.004
5	B	47	GLN	0	0.086	0.062	3.876	-1.146	-0.888	0.001	-0.063	-0.196	0.000
6	B	48	PHE	0	-0.032	-0.017	5.810	-0.256	-0.256	0.000	0.000	0.000	0.000
7	B	49	ILE	0	-0.032	-0.015	7.966	-0.160	-0.160	0.000	0.000	0.000	0.000
8	B	50	LEU	0	0.070	0.054	7.702	-0.187	-0.187	0.000	0.000	0.000	0.000
9	B	51	GLY	0	0.006	-0.002	10.549	-0.074	-0.074	0.000	0.000	0.000	0.000
10	B	52	THR	0	-0.143	-0.074	12.624	-0.040	-0.040	0.000	0.000	0.000	0.000
11	B	53	GLU	-1	-0.890	-0.936	13.040	0.501	0.501	0.000	0.000	0.000	0.000
12	B	54	GLU	-1	-0.998	-0.992	15.934	0.153	0.153	0.000	0.000	0.000	0.000
13	B	55	ASP	-1	-0.887	-0.959	17.661	0.034	0.034	0.000	0.000	0.000	0.000
14	B	56	GLU	-1	-0.998	-0.987	20.901	0.062	0.062	0.000	0.000	0.000	0.000
15	B	57	GLU	-1	-0.924	-0.980	24.337	-0.096	-0.096	0.000	0.000	0.000	0.000
16	B	58	HIS	1	0.838	0.909	18.653	0.068	0.068	0.000	0.000	0.000	0.000
17	B	59	VAL	0	-0.041	-0.016	19.929	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	60	PRO	0	0.055	0.021	18.354	-0.023	-0.023	0.000	0.000	0.000	0.000
19	B	61	HIS	1	0.815	0.921	20.962	0.140	0.140	0.000	0.000	0.000	0.000
20	B	62	GLU	-1	-0.923	-0.951	22.304	-0.145	-0.145	0.000	0.000	0.000	0.000
21	B	63	LEU	0	0.011	-0.012	20.042	0.001	0.001	0.000	0.000	0.000	0.000
22	B	64	PHE	0	-0.054	-0.003	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	65	THR	0	-0.044	-0.025	22.185	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	66	GLU	-1	-0.715	-0.854	25.036	-0.196	-0.196	0.000	0.000	0.000	0.000
25	B	67	LEU	0	-0.051	-0.021	24.648	-0.028	-0.028	0.000	0.000	0.000	0.000
26	B	68	ASP	-1	-0.752	-0.866	27.064	-0.207	-0.207	0.000	0.000	0.000	0.000
27	B	69	GLU	-1	-0.821	-0.914	28.502	-0.323	-0.323	0.000	0.000	0.000	0.000
28	B	70	ILE	0	-0.021	-0.007	30.833	0.021	0.021	0.000	0.000	0.000	0.000
29	B	71	CYS	0	-0.077	-0.047	32.561	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	72	MET	0	0.011	0.009	35.232	0.010	0.010	0.000	0.000	0.000	0.000
31	B	73	LYS	1	0.802	0.875	36.671	0.177	0.177	0.000	0.000	0.000	0.000
32	B	74	GLU	-1	-0.885	-0.923	38.190	-0.139	-0.139	0.000	0.000	0.000	0.000
33	B	75	GLY	0	-0.014	-0.003	42.066	0.000	0.000	0.000	0.000	0.000	0.000
34	B	76	GLU	-1	-0.910	-0.951	40.890	-0.149	-0.149	0.000	0.000	0.000	0.000
35	B	77	ASP	-1	-0.889	-0.947	42.402	-0.135	-0.135	0.000	0.000	0.000	0.000
36	B	78	ALA	0	-0.045	-0.014	38.686	0.001	0.001	0.000	0.000	0.000	0.000
37	B	79	GLU	-1	-0.942	-0.980	38.132	-0.144	-0.144	0.000	0.000	0.000	0.000
38	B	80	TRP	0	-0.065	-0.028	29.157	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	81	LYS	1	0.884	0.933	34.097	0.179	0.179	0.000	0.000	0.000	0.000
40	B	82	GLU	-1	-0.746	-0.879	31.547	-0.202	-0.202	0.000	0.000	0.000	0.000
41	B	83	THR	0	-0.113	-0.066	29.219	0.006	0.006	0.000	0.000	0.000	0.000
42	B	84	ALA	0	0.029	0.018	27.090	0.001	0.001	0.000	0.000	0.000	0.000
43	B	85	ARG	1	0.811	0.919	27.468	0.173	0.173	0.000	0.000	0.000	0.000
44	B	86	TRP	0	0.007	-0.005	22.377	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	87	LEU	0	-0.002	-0.017	25.439	0.014	0.014	0.000	0.000	0.000	0.000
46	B	88	LYS	1	0.909	0.977	20.651	0.256	0.256	0.000	0.000	0.000	0.000
47	B	89	PHE	0	-0.067	-0.044	23.080	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	90	GLU	-1	-0.713	-0.855	24.010	-0.353	-0.353	0.000	0.000	0.000	0.000
49	B	91	GLU	-1	-0.917	-0.961	26.453	-0.149	-0.149	0.000	0.000	0.000	0.000
50	B	92	ASP	-1	-0.795	-0.901	28.186	-0.285	-0.285	0.000	0.000	0.000	0.000
51	B	93	VAL	0	-0.002	0.009	30.961	0.017	0.017	0.000	0.000	0.000	0.000
52	B	94	GLU	-1	-0.933	-0.977	34.107	-0.177	-0.177	0.000	0.000	0.000	0.000
53	B	95	ASP	-1	-0.950	-0.981	36.557	-0.134	-0.134	0.000	0.000	0.000	0.000
54	B	96	GLY	0	-0.036	-0.022	39.214	0.007	0.007	0.000	0.000	0.000	0.000
55	B	97	GLY	0	0.003	-0.015	38.338	0.002	0.002	0.000	0.000	0.000	0.000
56	B	98	GLU	-1	-1.008	-0.989	39.363	-0.113	-0.113	0.000	0.000	0.000	0.000
57	B	99	ARG	1	0.863	0.934	38.826	0.130	0.130	0.000	0.000	0.000	0.000
58	B	100	TRP	0	0.023	0.030	31.433	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	101	SER	0	0.030	0.027	31.873	0.007	0.007	0.000	0.000	0.000	0.000
60	B	102	LYS	1	0.887	0.929	33.937	0.130	0.130	0.000	0.000	0.000	0.000
61	B	103	PRO	0	0.037	0.027	29.977	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	104	TYR	0	-0.125	-0.058	25.258	0.009	0.009	0.000	0.000	0.000	0.000
63	B	105	VAL	0	-0.007	-0.012	22.028	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	106	ALA	0	0.035	0.034	21.035	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	107	THR	0	-0.027	-0.011	19.753	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	108	LEU	0	0.059	0.025	15.618	0.008	0.008	0.000	0.000	0.000	0.000
67	B	109	SER	0	0.016	0.015	18.670	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	110	LEU	0	0.056	0.022	12.199	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	111	HIS	0	-0.087	-0.056	15.282	-0.106	-0.106	0.000	0.000	0.000	0.000
70	B	112	SER	0	0.012	0.008	17.231	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	113	LEU	0	0.052	0.024	12.231	-0.020	-0.020	0.000	0.000	0.000	0.000
72	B	114	PHE	0	-0.027	-0.012	10.466	-0.097	-0.097	0.000	0.000	0.000	0.000
73	B	115	GLU	-1	-0.836	-0.913	13.715	-0.611	-0.611	0.000	0.000	0.000	0.000
74	B	116	LEU	0	0.027	0.023	13.763	0.021	0.021	0.000	0.000	0.000	0.000
75	B	117	ARG	1	0.806	0.875	6.218	3.208	3.208	0.000	0.000	0.000	0.000
76	B	118	SER	0	-0.056	-0.035	12.165	0.012	0.012	0.000	0.000	0.000	0.000
77	B	119	CYS	0	-0.015	-0.010	14.457	0.097	0.097	0.000	0.000	0.000	0.000
78	B	120	LEU	0	0.024	0.012	11.780	0.086	0.086	0.000	0.000	0.000	0.000
79	B	121	ILE	0	-0.058	-0.009	10.266	0.011	0.011	0.000	0.000	0.000	0.000
80	B	122	ASN	0	-0.028	-0.024	13.430	0.062	0.062	0.000	0.000	0.000	0.000
81	B	123	GLY	0	0.028	0.042	16.838	0.073	0.073	0.000	0.000	0.000	0.000
82	B	124	THR	0	-0.005	-0.002	18.166	0.002	0.002	0.000	0.000	0.000	0.000
83	B	125	VAL	0	0.008	0.001	14.911	-0.032	-0.032	0.000	0.000	0.000	0.000
84	B	126	LEU	0	-0.041	-0.015	18.170	0.039	0.039	0.000	0.000	0.000	0.000
85	B	127	LEU	0	0.005	-0.006	15.109	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	128	ASP	-1	-0.812	-0.880	19.770	-0.121	-0.121	0.000	0.000	0.000	0.000
87	B	129	MET	0	-0.011	0.010	22.415	0.025	0.025	0.000	0.000	0.000	0.000
88	B	130	HIS	0	-0.010	0.023	25.113	0.005	0.005	0.000	0.000	0.000	0.000
89	B	131	ALA	0	0.026	0.025	28.477	0.006	0.006	0.000	0.000	0.000	0.000
90	B	132	ASN	0	-0.059	-0.034	30.322	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	133	SER	0	0.023	-0.001	32.695	0.002	0.002	0.000	0.000	0.000	0.000
92	B	134	ILE	0	0.111	0.052	30.551	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	135	GLU	-1	-0.914	-0.940	32.224	-0.143	-0.143	0.000	0.000	0.000	0.000
94	B	136	GLU	-1	-0.904	-0.950	31.781	-0.126	-0.126	0.000	0.000	0.000	0.000
95	B	137	ILE	0	0.020	0.000	27.006	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	138	SER	0	-0.047	-0.060	28.558	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	139	ASP	-1	-0.821	-0.915	30.266	-0.157	-0.157	0.000	0.000	0.000	0.000
98	B	140	LEU	0	0.005	0.008	27.680	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	141	ILE	0	-0.053	-0.018	25.013	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	142	LEU	0	-0.040	-0.043	27.046	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	143	ASP	-1	-0.937	-0.960	29.763	-0.153	-0.153	0.000	0.000	0.000	0.000
102	B	144	GLN	0	-0.061	-0.021	24.222	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	145	GLN	0	-0.037	-0.027	27.489	0.004	0.004	0.000	0.000	0.000	0.000
104	B	146	GLU	-1	-0.958	-0.984	23.733	-0.288	-0.288	0.000	0.000	0.000	0.000
105	B	147	LEU	0	0.096	0.050	23.801	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	148	SER	0	-0.068	-0.029	26.805	0.007	0.007	0.000	0.000	0.000	0.000
107	B	149	SER	0	-0.090	-0.056	29.045	0.021	0.021	0.000	0.000	0.000	0.000
108	B	150	ASP	-1	-0.875	-0.914	26.287	-0.289	-0.289	0.000	0.000	0.000	0.000
109	B	151	LEU	0	-0.096	-0.072	28.999	0.000	0.000	0.000	0.000	0.000	0.000
110	B	152	ASN	0	-0.005	-0.015	32.309	0.012	0.012	0.000	0.000	0.000	0.000
111	B	153	ASP	-1	-0.827	-0.925	35.651	-0.137	-0.137	0.000	0.000	0.000	0.000
112	B	154	SER	0	-0.087	-0.057	38.288	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	155	MET	0	0.009	0.024	31.903	0.005	0.005	0.000	0.000	0.000	0.000
114	B	156	ARG	1	0.992	1.016	33.612	0.151	0.151	0.000	0.000	0.000	0.000
115	B	157	VAL	0	-0.069	-0.029	34.970	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	158	LYS	1	0.974	0.980	36.786	0.148	0.148	0.000	0.000	0.000	0.000
117	B	159	VAL	0	0.069	0.044	30.520	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	160	ARG	1	0.875	0.932	33.429	0.137	0.137	0.000	0.000	0.000	0.000
119	B	161	GLU	-1	-0.976	-0.988	34.676	-0.141	-0.141	0.000	0.000	0.000	0.000
120	B	162	ALA	0	0.027	0.003	33.432	0.003	0.003	0.000	0.000	0.000	0.000
121	B	163	LEU	0	-0.001	0.003	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	164	LEU	0	-0.039	-0.002	32.731	0.003	0.003	0.000	0.000	0.000	0.000
123	B	165	LYS	1	0.811	0.923	35.900	0.158	0.158	0.000	0.000	0.000	0.000
124	B	166	LYS	1	0.903	0.941	36.233	0.125	0.125	0.000	0.000	0.000	0.000
125	B	167	HIS	1	0.883	0.922	31.262	0.200	0.200	0.000	0.000	0.000	0.000
126	B	168	HIS	0	-0.012	0.024	36.316	0.008	0.008	0.000	0.000	0.000	0.000
127	B	169	HIS	1	0.844	0.924	34.179	0.161	0.161	0.000	0.000	0.000	0.000
128	B	170	GLN	0	0.012	0.015	36.111	0.001	0.001	0.000	0.000	0.000	0.000
129	B	171	ASN	0	-0.089	-0.039	37.922	0.008	0.008	0.000	0.000	0.000	0.000
130	B	241	ILE	0	-0.019	-0.029	32.027	0.000	0.000	0.000	0.000	0.000	0.000
131	B	242	PRO	0	0.034	0.020	28.354	0.011	0.011	0.000	0.000	0.000	0.000
132	B	243	THR	0	-0.014	-0.003	31.228	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	244	GLY	0	-0.007	-0.007	30.191	0.001	0.001	0.000	0.000	0.000	0.000
134	B	245	ALA	0	0.002	0.015	27.443	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	246	GLU	-1	-0.788	-0.882	24.700	-0.145	-0.145	0.000	0.000	0.000	0.000
136	B	247	ALA	0	0.017	-0.001	26.137	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	248	SER	0	0.005	0.001	21.912	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	249	ASN	0	0.019	0.000	24.057	0.004	0.004	0.000	0.000	0.000	0.000
139	B	250	VAL	0	-0.011	0.010	21.763	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	251	LEU	0	0.001	-0.004	24.261	0.025	0.025	0.000	0.000	0.000	0.000
141	B	252	VAL	0	0.016	0.006	23.619	-0.021	-0.021	0.000	0.000	0.000	0.000
142	B	253	GLY	0	0.049	0.014	26.705	0.024	0.024	0.000	0.000	0.000	0.000
143	B	254	GLU	-1	-0.863	-0.935	29.138	-0.257	-0.257	0.000	0.000	0.000	0.000
144	B	255	VAL	0	0.010	-0.021	31.774	0.014	0.014	0.000	0.000	0.000	0.000
145	B	256	ASP	-1	-0.877	-0.930	33.798	-0.180	-0.180	0.000	0.000	0.000	0.000
146	B	257	ILE	0	-0.076	-0.033	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	258	LEU	0	-0.068	-0.023	29.425	0.003	0.003	0.000	0.000	0.000	0.000
148	B	259	ASP	-1	-0.897	-0.951	31.848	-0.231	-0.231	0.000	0.000	0.000	0.000
149	B	260	ARG	1	0.901	0.956	26.641	0.242	0.242	0.000	0.000	0.000	0.000
150	B	261	PRO	0	-0.029	-0.029	23.710	0.012	0.012	0.000	0.000	0.000	0.000
151	B	262	ILE	0	-0.008	-0.003	24.683	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	263	VAL	0	0.028	0.002	18.598	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	264	ALA	0	-0.016	-0.005	20.781	0.011	0.011	0.000	0.000	0.000	0.000
154	B	265	PHE	0	-0.012	0.008	16.705	-0.019	-0.019	0.000	0.000	0.000	0.000
155	B	266	VAL	0	0.009	0.000	19.205	0.016	0.016	0.000	0.000	0.000	0.000
156	B	267	ARG	1	0.796	0.879	15.988	0.258	0.258	0.000	0.000	0.000	0.000
157	B	268	LEU	0	-0.035	-0.015	21.245	0.020	0.020	0.000	0.000	0.000	0.000
158	B	269	SER	0	0.033	-0.029	24.138	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	270	PRO	0	-0.024	0.023	25.503	0.008	0.008	0.000	0.000	0.000	0.000
160	B	271	ALA	0	0.030	0.008	26.721	-0.012	-0.012	0.000	0.000	0.000	0.000
161	B	272	VAL	0	-0.003	-0.009	28.034	0.019	0.019	0.000	0.000	0.000	0.000
162	B	273	LEU	0	-0.042	-0.010	30.913	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	274	LEU	0	-0.001	0.011	29.249	0.010	0.010	0.000	0.000	0.000	0.000
164	B	275	SER	0	-0.015	-0.021	33.505	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	276	GLY	0	-0.017	-0.011	36.527	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	277	LEU	0	-0.006	0.009	29.348	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	278	THR	0	0.010	0.015	30.435	-0.014	-0.014	0.000	0.000	0.000	0.000
168	B	279	GLU	-1	-0.867	-0.924	32.582	-0.156	-0.156	0.000	0.000	0.000	0.000
169	B	280	VAL	0	-0.010	-0.016	33.368	0.014	0.014	0.000	0.000	0.000	0.000
170	B	281	PRO	0	-0.057	-0.034	33.659	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	282	ILE	0	0.000	0.000	29.526	0.010	0.010	0.000	0.000	0.000	0.000
172	B	283	PRO	0	-0.032	-0.016	29.876	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	284	THR	0	0.036	0.013	26.079	0.000	0.000	0.000	0.000	0.000	0.000
174	B	285	ARG	1	0.768	0.888	21.880	0.174	0.174	0.000	0.000	0.000	0.000
175	B	286	PHE	0	-0.001	-0.007	18.042	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	287	LEU	0	0.004	0.002	21.976	0.027	0.027	0.000	0.000	0.000	0.000
177	B	288	PHE	0	0.000	-0.004	17.751	-0.040	-0.040	0.000	0.000	0.000	0.000
178	B	289	ILE	0	0.001	0.002	21.697	0.032	0.032	0.000	0.000	0.000	0.000
179	B	290	LEU	0	-0.010	-0.002	21.295	-0.029	-0.029	0.000	0.000	0.000	0.000
180	B	291	LEU	0	0.011	0.014	24.038	0.026	0.026	0.000	0.000	0.000	0.000
181	B	292	GLY	0	0.049	0.003	26.751	-0.018	-0.018	0.000	0.000	0.000	0.000
182	B	293	PRO	0	-0.026	0.012	28.221	0.016	0.016	0.000	0.000	0.000	0.000
183	B	294	VAL	0	0.026	0.004	30.807	-0.013	-0.013	0.000	0.000	0.000	0.000
184	B	295	GLY	0	-0.030	-0.016	32.343	0.001	0.001	0.000	0.000	0.000	0.000
185	B	296	LYS	1	0.896	0.949	25.049	0.372	0.372	0.000	0.000	0.000	0.000
186	B	297	GLY	0	0.048	0.030	27.332	-0.025	-0.025	0.000	0.000	0.000	0.000
187	B	298	GLN	0	0.007	-0.007	28.082	-0.022	-0.022	0.000	0.000	0.000	0.000
188	B	299	GLN	0	0.009	0.001	23.860	-0.025	-0.025	0.000	0.000	0.000	0.000
189	B	300	TYR	0	0.027	0.013	23.201	-0.031	-0.031	0.000	0.000	0.000	0.000
190	B	301	HIS	1	0.903	0.949	23.901	0.303	0.303	0.000	0.000	0.000	0.000
191	B	302	GLU	-1	-0.826	-0.917	21.671	-0.423	-0.423	0.000	0.000	0.000	0.000
192	B	303	ILE	0	-0.035	-0.003	18.432	-0.043	-0.043	0.000	0.000	0.000	0.000
193	B	304	GLY	0	0.005	0.001	19.361	-0.047	-0.047	0.000	0.000	0.000	0.000
194	B	305	ARG	1	0.758	0.853	21.214	0.394	0.394	0.000	0.000	0.000	0.000
195	B	306	SER	0	-0.015	-0.008	16.178	-0.016	-0.016	0.000	0.000	0.000	0.000
196	B	307	MET	0	-0.024	-0.006	15.003	-0.067	-0.067	0.000	0.000	0.000	0.000
197	B	308	ALA	0	0.035	0.009	17.594	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	309	THR	0	0.011	-0.010	17.481	0.033	0.033	0.000	0.000	0.000	0.000
199	B	310	ILE	0	-0.007	0.030	10.780	0.019	0.019	0.000	0.000	0.000	0.000
200	B	311	MET	0	-0.040	-0.004	14.726	-0.035	-0.035	0.000	0.000	0.000	0.000
201	B	312	THR	0	-0.129	-0.097	17.084	0.083	0.083	0.000	0.000	0.000	0.000
202	B	313	ASP	-1	-0.856	-0.924	12.493	-0.586	-0.586	0.000	0.000	0.000	0.000
203	B	314	GLU	-1	-0.946	-0.983	15.465	-0.189	-0.189	0.000	0.000	0.000	0.000
204	B	315	ILE	0	0.065	0.031	10.240	0.064	0.064	0.000	0.000	0.000	0.000
205	B	316	PHE	0	-0.006	-0.011	9.715	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	317	HIS	1	0.807	0.893	12.053	0.282	0.282	0.000	0.000	0.000	0.000
207	B	318	ASP	-1	-0.883	-0.950	14.424	-0.110	-0.110	0.000	0.000	0.000	0.000
208	B	319	VAL	0	-0.039	-0.015	9.254	0.077	0.077	0.000	0.000	0.000	0.000
209	B	320	ALA	0	0.012	0.010	12.381	0.039	0.039	0.000	0.000	0.000	0.000
210	B	321	TYR	0	-0.056	-0.029	14.552	0.045	0.045	0.000	0.000	0.000	0.000
211	B	322	LYS	1	0.828	0.919	13.910	-0.077	-0.077	0.000	0.000	0.000	0.000
212	B	323	ALA	0	-0.056	-0.001	12.178	0.056	0.056	0.000	0.000	0.000	0.000
213	B	324	LYS	1	0.962	0.971	12.689	-0.066	-0.066	0.000	0.000	0.000	0.000
214	B	325	GLU	-1	-0.963	-0.974	10.730	-0.142	-0.142	0.000	0.000	0.000	0.000
215	B	326	ARG	1	0.860	0.901	11.757	0.598	0.598	0.000	0.000	0.000	0.000
216	B	327	ASP	-1	-0.882	-0.947	7.821	-1.112	-1.112	0.000	0.000	0.000	0.000
217	B	328	ASP	-1	-0.792	-0.903	7.167	-0.814	-0.814	0.000	0.000	0.000	0.000
218	B	329	LEU	0	-0.009	-0.009	7.865	-0.318	-0.318	0.000	0.000	0.000	0.000
219	B	330	LEU	0	-0.040	-0.018	6.797	-0.240	-0.240	0.000	0.000	0.000	0.000
220	B	331	ALA	0	0.000	0.001	3.347	-1.580	-1.298	0.013	-0.086	-0.209	0.000
221	B	332	GLY	0	0.034	0.025	4.324	-0.830	-0.856	-0.001	-0.017	0.043	0.000
222	B	333	ILE	0	-0.016	-0.015	7.140	0.063	0.063	0.000	0.000	0.000	0.000
223	B	334	ASP	-1	-0.823	-0.892	2.956	-5.944	-5.226	0.053	-0.225	-0.546	-0.002
224	B	335	GLU	-1	-0.953	-0.978	3.608	-1.565	-1.027	0.003	-0.123	-0.418	-0.001
225	B	336	PHE	0	0.061	0.029	4.268	0.997	1.074	-0.001	-0.018	-0.058	0.000
226	B	337	LEU	0	-0.110	-0.077	6.612	0.548	0.548	0.000	0.000	0.000	0.000
227	B	338	ASP	-1	-0.978	-0.977	4.251	-0.538	-0.429	-0.001	-0.006	-0.101	0.000
228	B	339	GLN	0	-0.019	-0.010	6.402	0.563	0.563	0.000	0.000	0.000	0.000
229	B	340	VAL	0	-0.071	-0.003	9.263	0.252	0.252	0.000	0.000	0.000	0.000
230	B	341	THR	0	-0.046	-0.022	12.056	0.026	0.026	0.000	0.000	0.000	0.000
231	B	342	VAL	0	0.009	-0.003	14.403	-0.026	-0.026	0.000	0.000	0.000	0.000
232	B	343	LEU	0	-0.005	-0.008	17.046	0.061	0.061	0.000	0.000	0.000	0.000
233	B	344	PRO	0	-0.040	-0.013	20.751	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:43:SER)