FMO DATABASE

FMODB ID: 39M8L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3009098.567014
FMO2-HF: Nuclear repulsion	2916469.146219
FMO2-HF: Total energy	-92629.420795
FMO2-MP2: Total energy	-92900.057914

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.
-27.14	-21	1.684	-3.096	-4.73	0.024

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 : 0.001 / q_NPA : -0.014

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	0.887	0.938	2.678	-11.896	-8.342	1.013	-2.058	-2.510	0.024
4	B	46	VAL	0	-0.010	-0.018	2.618	-4.087	-2.839	0.626	-0.668	-1.207	0.001
5	B	47	GLN	0	0.049	0.023	3.889	-0.615	-0.371	0.001	-0.054	-0.191	0.000
6	B	48	PHE	0	-0.026	-0.012	5.812	-0.081	-0.081	0.000	0.000	0.000	0.000
7	B	49	ILE	0	-0.033	-0.017	7.951	-0.106	-0.106	0.000	0.000	0.000	0.000
8	B	50	LEU	0	0.045	0.038	7.434	-0.158	-0.158	0.000	0.000	0.000	0.000
9	B	51	GLY	0	0.035	0.014	10.549	-0.046	-0.046	0.000	0.000	0.000	0.000
10	B	52	THR	0	-0.082	-0.041	12.625	0.006	0.006	0.000	0.000	0.000	0.000
11	B	53	GLU	-1	-0.888	-0.906	13.476	0.351	0.351	0.000	0.000	0.000	0.000
12	B	54	GLU	-1	-0.972	-0.980	15.926	0.123	0.123	0.000	0.000	0.000	0.000
13	B	55	ASP	-1	-0.843	-0.940	17.436	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	56	GLU	-1	-0.965	-0.969	20.899	0.030	0.030	0.000	0.000	0.000	0.000
15	B	57	GLU	-1	-0.851	-0.918	24.337	-0.137	-0.137	0.000	0.000	0.000	0.000
16	B	58	HIS	1	0.804	0.880	18.903	0.113	0.113	0.000	0.000	0.000	0.000
17	B	59	VAL	0	-0.027	-0.008	19.936	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	60	PRO	0	0.043	0.019	18.321	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	61	HIS	1	0.814	0.921	20.879	0.200	0.200	0.000	0.000	0.000	0.000
20	B	62	GLU	-1	-0.897	-0.956	22.027	-0.207	-0.207	0.000	0.000	0.000	0.000
21	B	63	LEU	0	-0.003	-0.015	19.658	0.004	0.004	0.000	0.000	0.000	0.000
22	B	64	PHE	0	-0.031	0.009	23.745	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	65	THR	0	-0.033	-0.026	21.910	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	66	GLU	-1	-0.728	-0.851	24.953	-0.220	-0.220	0.000	0.000	0.000	0.000
25	B	67	LEU	0	-0.023	-0.006	24.705	-0.027	-0.027	0.000	0.000	0.000	0.000
26	B	68	ASP	-1	-0.796	-0.870	27.060	-0.225	-0.225	0.000	0.000	0.000	0.000
27	B	69	GLU	-1	-0.797	-0.890	28.449	-0.349	-0.349	0.000	0.000	0.000	0.000
28	B	70	ILE	0	-0.010	-0.002	30.789	0.022	0.022	0.000	0.000	0.000	0.000
29	B	71	CYS	0	-0.076	-0.045	32.579	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	72	MET	0	0.027	0.016	35.262	0.009	0.009	0.000	0.000	0.000	0.000
31	B	73	LYS	1	0.794	0.867	36.753	0.190	0.190	0.000	0.000	0.000	0.000
32	B	74	GLU	-1	-0.887	-0.918	38.257	-0.145	-0.145	0.000	0.000	0.000	0.000
33	B	75	GLY	0	-0.015	-0.007	42.168	0.000	0.000	0.000	0.000	0.000	0.000
34	B	76	GLU	-1	-0.904	-0.942	40.729	-0.161	-0.161	0.000	0.000	0.000	0.000
35	B	77	ASP	-1	-0.870	-0.937	42.713	-0.143	-0.143	0.000	0.000	0.000	0.000
36	B	78	ALA	0	-0.041	-0.001	38.707	0.000	0.000	0.000	0.000	0.000	0.000
37	B	79	GLU	-1	-0.881	-0.933	38.148	-0.161	-0.161	0.000	0.000	0.000	0.000
38	B	80	TRP	0	-0.040	-0.031	29.238	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	81	LYS	1	0.840	0.893	34.023	0.191	0.191	0.000	0.000	0.000	0.000
40	B	82	GLU	-1	-0.728	-0.863	31.766	-0.226	-0.226	0.000	0.000	0.000	0.000
41	B	83	THR	0	-0.107	-0.084	29.461	0.007	0.007	0.000	0.000	0.000	0.000
42	B	84	ALA	0	0.028	0.018	27.384	0.001	0.001	0.000	0.000	0.000	0.000
43	B	85	ARG	1	0.765	0.862	27.577	0.205	0.205	0.000	0.000	0.000	0.000
44	B	86	TRP	0	-0.010	-0.017	22.986	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	87	LEU	0	0.018	-0.006	25.600	0.015	0.015	0.000	0.000	0.000	0.000
46	B	88	LYS	1	0.827	0.925	20.036	0.379	0.379	0.000	0.000	0.000	0.000
47	B	89	PHE	0	-0.073	-0.043	23.596	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	90	GLU	-1	-0.706	-0.830	24.365	-0.418	-0.418	0.000	0.000	0.000	0.000
49	B	91	GLU	-1	-0.869	-0.925	26.949	-0.183	-0.183	0.000	0.000	0.000	0.000
50	B	92	ASP	-1	-0.804	-0.897	29.043	-0.327	-0.327	0.000	0.000	0.000	0.000
51	B	93	VAL	0	-0.005	0.007	31.414	0.018	0.018	0.000	0.000	0.000	0.000
52	B	94	GLU	-1	-0.906	-0.965	34.559	-0.203	-0.203	0.000	0.000	0.000	0.000
53	B	95	ASP	-1	-0.892	-0.947	37.055	-0.153	-0.153	0.000	0.000	0.000	0.000
54	B	96	GLY	0	-0.040	-0.027	39.682	0.008	0.008	0.000	0.000	0.000	0.000
55	B	97	GLY	0	0.006	-0.009	38.642	0.003	0.003	0.000	0.000	0.000	0.000
56	B	98	GLU	-1	-0.982	-0.970	39.676	-0.129	-0.129	0.000	0.000	0.000	0.000
57	B	99	ARG	1	0.756	0.879	39.305	0.154	0.154	0.000	0.000	0.000	0.000
58	B	100	TRP	0	0.026	0.027	31.892	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	101	SER	0	0.024	0.028	32.488	0.006	0.006	0.000	0.000	0.000	0.000
60	B	102	LYS	1	0.892	0.928	34.598	0.160	0.160	0.000	0.000	0.000	0.000
61	B	103	PRO	0	0.038	0.029	30.512	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	104	TYR	0	-0.132	-0.072	26.092	0.007	0.007	0.000	0.000	0.000	0.000
63	B	105	VAL	0	-0.006	-0.015	22.650	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	106	ALA	0	0.039	0.041	21.618	0.000	0.000	0.000	0.000	0.000	0.000
65	B	107	THR	0	-0.016	-0.011	20.392	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	108	LEU	0	0.037	0.024	16.450	0.011	0.011	0.000	0.000	0.000	0.000
67	B	109	SER	0	-0.001	0.000	19.197	0.006	0.006	0.000	0.000	0.000	0.000
68	B	110	LEU	0	0.054	0.015	12.484	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	111	HIS	0	-0.068	-0.035	15.730	-0.100	-0.100	0.000	0.000	0.000	0.000
70	B	112	SER	0	0.039	0.021	17.692	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	113	LEU	0	0.015	0.013	12.977	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	114	PHE	0	-0.017	-0.012	10.904	-0.094	-0.094	0.000	0.000	0.000	0.000
73	B	115	GLU	-1	-0.786	-0.890	14.174	-0.610	-0.610	0.000	0.000	0.000	0.000
74	B	116	LEU	0	0.024	0.027	14.165	0.030	0.030	0.000	0.000	0.000	0.000
75	B	117	ARG	1	0.801	0.854	6.343	3.120	3.120	0.000	0.000	0.000	0.000
76	B	118	SER	0	-0.033	-0.026	12.257	0.021	0.021	0.000	0.000	0.000	0.000
77	B	119	CYS	0	-0.040	-0.028	14.676	0.103	0.103	0.000	0.000	0.000	0.000
78	B	120	LEU	0	0.033	0.014	11.997	0.084	0.084	0.000	0.000	0.000	0.000
79	B	121	ILE	0	-0.062	-0.010	10.562	0.023	0.023	0.000	0.000	0.000	0.000
80	B	122	ASN	0	-0.051	-0.034	13.811	0.120	0.120	0.000	0.000	0.000	0.000
81	B	123	GLY	0	0.043	0.050	17.154	0.070	0.070	0.000	0.000	0.000	0.000
82	B	124	THR	0	-0.008	-0.001	18.535	0.006	0.006	0.000	0.000	0.000	0.000
83	B	125	VAL	0	0.008	-0.001	15.195	-0.037	-0.037	0.000	0.000	0.000	0.000
84	B	126	LEU	0	-0.041	-0.015	18.474	0.041	0.041	0.000	0.000	0.000	0.000
85	B	127	LEU	0	0.002	-0.004	15.070	-0.018	-0.018	0.000	0.000	0.000	0.000
86	B	128	ASP	-1	-0.812	-0.862	19.781	-0.164	-0.164	0.000	0.000	0.000	0.000
87	B	129	MET	0	-0.010	0.010	22.424	0.029	0.029	0.000	0.000	0.000	0.000
88	B	130	HIS	0	-0.011	0.006	25.124	0.004	0.004	0.000	0.000	0.000	0.000
89	B	131	ALA	0	-0.005	0.004	28.486	0.008	0.008	0.000	0.000	0.000	0.000
90	B	132	ASN	0	-0.104	-0.076	30.445	0.000	0.000	0.000	0.000	0.000	0.000
91	B	133	SER	0	0.006	-0.004	32.807	0.003	0.003	0.000	0.000	0.000	0.000
92	B	134	ILE	0	0.093	0.039	30.516	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	135	GLU	-1	-0.911	-0.961	32.379	-0.158	-0.158	0.000	0.000	0.000	0.000
94	B	136	GLU	-1	-0.817	-0.895	32.448	-0.134	-0.134	0.000	0.000	0.000	0.000
95	B	137	ILE	0	0.036	0.012	27.157	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	138	SER	0	-0.038	-0.025	28.783	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	139	ASP	-1	-0.812	-0.894	30.524	-0.160	-0.160	0.000	0.000	0.000	0.000
98	B	140	LEU	0	0.006	0.008	28.012	0.000	0.000	0.000	0.000	0.000	0.000
99	B	141	ILE	0	-0.033	-0.002	25.066	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	142	LEU	0	-0.013	-0.026	27.339	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	143	ASP	-1	-0.876	-0.930	30.084	-0.154	-0.154	0.000	0.000	0.000	0.000
102	B	144	GLN	0	-0.058	-0.027	24.773	0.008	0.008	0.000	0.000	0.000	0.000
103	B	145	GLN	0	-0.035	-0.015	27.898	0.003	0.003	0.000	0.000	0.000	0.000
104	B	146	GLU	-1	-0.964	-0.983	24.025	-0.285	-0.285	0.000	0.000	0.000	0.000
105	B	147	LEU	0	0.078	0.038	24.164	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	148	SER	0	-0.050	-0.029	27.208	0.005	0.005	0.000	0.000	0.000	0.000
107	B	149	SER	0	-0.089	-0.048	29.388	0.020	0.020	0.000	0.000	0.000	0.000
108	B	150	ASP	-1	-0.807	-0.900	26.828	-0.276	-0.276	0.000	0.000	0.000	0.000
109	B	151	LEU	0	-0.075	-0.036	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	152	ASN	0	-0.033	-0.040	32.677	0.015	0.015	0.000	0.000	0.000	0.000
111	B	153	ASP	-1	-0.846	-0.927	36.008	-0.134	-0.134	0.000	0.000	0.000	0.000
112	B	154	SER	0	-0.075	-0.058	38.649	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	155	MET	0	0.029	0.042	32.347	0.006	0.006	0.000	0.000	0.000	0.000
114	B	156	ARG	1	0.879	0.944	33.919	0.153	0.153	0.000	0.000	0.000	0.000
115	B	157	VAL	0	-0.059	-0.025	35.269	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	158	LYS	1	0.884	0.925	36.906	0.154	0.154	0.000	0.000	0.000	0.000
117	B	159	VAL	0	0.056	0.034	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	160	ARG	1	0.882	0.933	33.612	0.144	0.144	0.000	0.000	0.000	0.000
119	B	161	GLU	-1	-0.884	-0.932	34.887	-0.151	-0.151	0.000	0.000	0.000	0.000
120	B	162	ALA	0	0.030	0.004	33.601	0.003	0.003	0.000	0.000	0.000	0.000
121	B	163	LEU	0	0.001	0.011	29.073	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	164	LEU	0	-0.025	0.006	32.854	0.003	0.003	0.000	0.000	0.000	0.000
123	B	165	LYS	1	0.792	0.901	36.005	0.170	0.170	0.000	0.000	0.000	0.000
124	B	166	LYS	1	0.850	0.914	36.270	0.142	0.142	0.000	0.000	0.000	0.000
125	B	167	HIS	1	0.866	0.906	31.189	0.220	0.220	0.000	0.000	0.000	0.000
126	B	168	HIS	0	-0.007	0.029	36.267	0.007	0.007	0.000	0.000	0.000	0.000
127	B	169	HIS	1	0.869	0.937	33.227	0.190	0.190	0.000	0.000	0.000	0.000
128	B	170	GLN	0	0.010	0.002	36.246	0.001	0.001	0.000	0.000	0.000	0.000
129	B	171	ASN	0	-0.120	-0.057	37.674	0.018	0.018	0.000	0.000	0.000	0.000
130	B	241	ILE	0	0.020	0.005	32.077	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	242	PRO	0	-0.028	-0.022	28.194	0.014	0.014	0.000	0.000	0.000	0.000
132	B	243	THR	0	-0.016	-0.007	31.122	0.000	0.000	0.000	0.000	0.000	0.000
133	B	244	GLY	0	-0.004	-0.001	29.942	0.003	0.003	0.000	0.000	0.000	0.000
134	B	245	ALA	0	-0.001	0.012	27.191	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	246	GLU	-1	-0.766	-0.842	24.491	-0.193	-0.193	0.000	0.000	0.000	0.000
136	B	247	ALA	0	0.016	-0.001	25.932	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	248	SER	0	0.015	0.004	21.702	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	249	ASN	0	0.005	-0.008	23.935	0.003	0.003	0.000	0.000	0.000	0.000
139	B	250	VAL	0	-0.024	0.002	21.739	-0.019	-0.019	0.000	0.000	0.000	0.000
140	B	251	LEU	0	0.003	0.001	24.194	0.025	0.025	0.000	0.000	0.000	0.000
141	B	252	VAL	0	0.010	-0.003	23.563	-0.019	-0.019	0.000	0.000	0.000	0.000
142	B	253	GLY	0	0.051	0.019	26.716	0.024	0.024	0.000	0.000	0.000	0.000
143	B	254	GLU	-1	-0.852	-0.930	29.220	-0.273	-0.273	0.000	0.000	0.000	0.000
144	B	255	VAL	0	0.006	-0.020	31.857	0.014	0.014	0.000	0.000	0.000	0.000
145	B	256	ASP	-1	-0.892	-0.944	33.970	-0.186	-0.186	0.000	0.000	0.000	0.000
146	B	257	ILE	0	-0.059	-0.024	35.930	0.000	0.000	0.000	0.000	0.000	0.000
147	B	258	LEU	0	-0.050	-0.014	29.775	0.004	0.004	0.000	0.000	0.000	0.000
148	B	259	ASP	-1	-0.867	-0.930	32.118	-0.232	-0.232	0.000	0.000	0.000	0.000
149	B	260	ARG	1	0.792	0.892	27.039	0.232	0.232	0.000	0.000	0.000	0.000
150	B	261	PRO	0	-0.034	-0.032	23.830	0.010	0.010	0.000	0.000	0.000	0.000
151	B	262	ILE	0	-0.017	-0.010	24.956	0.000	0.000	0.000	0.000	0.000	0.000
152	B	263	VAL	0	0.018	0.005	18.669	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	264	ALA	0	-0.014	-0.007	21.015	0.015	0.015	0.000	0.000	0.000	0.000
154	B	265	PHE	0	-0.015	0.005	16.602	-0.024	-0.024	0.000	0.000	0.000	0.000
155	B	266	VAL	0	0.007	-0.005	19.362	0.019	0.019	0.000	0.000	0.000	0.000
156	B	267	ARG	1	0.783	0.857	16.018	0.307	0.307	0.000	0.000	0.000	0.000
157	B	268	LEU	0	-0.032	-0.016	21.341	0.023	0.023	0.000	0.000	0.000	0.000
158	B	269	SER	0	0.019	-0.023	24.179	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	270	PRO	0	-0.035	0.014	25.513	0.008	0.008	0.000	0.000	0.000	0.000
160	B	271	ALA	0	0.034	0.005	26.625	-0.010	-0.010	0.000	0.000	0.000	0.000
161	B	272	VAL	0	-0.006	-0.010	28.020	0.021	0.021	0.000	0.000	0.000	0.000
162	B	273	LEU	0	-0.038	-0.010	30.893	-0.012	-0.012	0.000	0.000	0.000	0.000
163	B	274	LEU	0	0.000	0.013	29.378	0.012	0.012	0.000	0.000	0.000	0.000
164	B	275	SER	0	-0.013	-0.021	33.505	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	276	GLY	0	-0.013	-0.010	36.518	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	277	LEU	0	-0.008	0.010	29.517	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	278	THR	0	0.004	0.002	30.187	-0.014	-0.014	0.000	0.000	0.000	0.000
168	B	279	GLU	-1	-0.877	-0.914	32.460	-0.179	-0.179	0.000	0.000	0.000	0.000
169	B	280	VAL	0	-0.017	-0.013	33.183	0.016	0.016	0.000	0.000	0.000	0.000
170	B	281	PRO	0	-0.051	-0.033	33.490	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	282	ILE	0	-0.003	0.003	29.313	0.010	0.010	0.000	0.000	0.000	0.000
172	B	283	PRO	0	-0.035	-0.015	29.664	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	284	THR	0	0.021	0.005	26.238	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	285	ARG	1	0.756	0.862	21.877	0.213	0.213	0.000	0.000	0.000	0.000
175	B	286	PHE	0	0.005	-0.005	17.873	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	287	LEU	0	0.006	0.005	22.035	0.029	0.029	0.000	0.000	0.000	0.000
177	B	288	PHE	0	-0.006	-0.010	17.731	-0.040	-0.040	0.000	0.000	0.000	0.000
178	B	289	ILE	0	-0.012	-0.003	21.738	0.032	0.032	0.000	0.000	0.000	0.000
179	B	290	LEU	0	-0.004	-0.001	21.459	-0.028	-0.028	0.000	0.000	0.000	0.000
180	B	291	LEU	0	0.010	0.017	24.144	0.024	0.024	0.000	0.000	0.000	0.000
181	B	292	GLY	0	0.051	0.008	26.932	-0.016	-0.016	0.000	0.000	0.000	0.000
182	B	293	PRO	0	-0.021	0.014	28.382	0.015	0.015	0.000	0.000	0.000	0.000
183	B	294	VAL	0	0.020	0.001	30.922	-0.013	-0.013	0.000	0.000	0.000	0.000
184	B	295	GLY	0	-0.032	-0.014	32.526	0.002	0.002	0.000	0.000	0.000	0.000
185	B	296	LYS	1	0.857	0.929	25.699	0.374	0.374	0.000	0.000	0.000	0.000
186	B	297	GLY	0	0.049	0.025	27.505	-0.027	-0.027	0.000	0.000	0.000	0.000
187	B	298	GLN	0	-0.009	-0.011	28.493	-0.021	-0.021	0.000	0.000	0.000	0.000
188	B	299	GLN	0	-0.023	-0.018	23.253	0.011	0.011	0.000	0.000	0.000	0.000
189	B	300	TYR	0	0.036	0.013	23.505	-0.034	-0.034	0.000	0.000	0.000	0.000
190	B	301	HIS	1	0.903	0.960	24.041	0.333	0.333	0.000	0.000	0.000	0.000
191	B	302	GLU	-1	-0.802	-0.902	22.201	-0.473	-0.473	0.000	0.000	0.000	0.000
192	B	303	ILE	0	-0.042	0.004	18.455	-0.054	-0.054	0.000	0.000	0.000	0.000
193	B	304	GLY	0	0.014	0.007	19.503	-0.051	-0.051	0.000	0.000	0.000	0.000
194	B	305	ARG	1	0.752	0.825	21.338	0.440	0.440	0.000	0.000	0.000	0.000
195	B	306	SER	0	-0.041	-0.045	16.601	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	307	MET	0	-0.025	-0.006	14.958	-0.075	-0.075	0.000	0.000	0.000	0.000
197	B	308	ALA	0	0.034	0.009	17.601	-0.017	-0.017	0.000	0.000	0.000	0.000
198	B	309	THR	0	0.009	-0.005	17.969	0.026	0.026	0.000	0.000	0.000	0.000
199	B	310	ILE	0	-0.022	0.007	10.833	0.004	0.004	0.000	0.000	0.000	0.000
200	B	311	MET	0	-0.031	-0.004	14.870	-0.059	-0.059	0.000	0.000	0.000	0.000
201	B	312	THR	0	-0.108	-0.062	17.062	0.085	0.085	0.000	0.000	0.000	0.000
202	B	313	ASP	-1	-0.844	-0.925	12.848	-0.790	-0.790	0.000	0.000	0.000	0.000
203	B	314	GLU	-1	-0.882	-0.931	15.555	-0.317	-0.317	0.000	0.000	0.000	0.000
204	B	315	ILE	0	0.060	0.036	10.392	0.075	0.075	0.000	0.000	0.000	0.000
205	B	316	PHE	0	-0.001	-0.010	9.517	-0.024	-0.024	0.000	0.000	0.000	0.000
206	B	317	HIS	1	0.819	0.900	11.908	0.410	0.410	0.000	0.000	0.000	0.000
207	B	318	ASP	-1	-0.895	-0.957	14.274	-0.220	-0.220	0.000	0.000	0.000	0.000
208	B	319	VAL	0	-0.042	-0.015	9.058	0.065	0.065	0.000	0.000	0.000	0.000
209	B	320	ALA	0	0.016	0.010	12.233	0.065	0.065	0.000	0.000	0.000	0.000
210	B	321	TYR	0	-0.056	-0.050	14.485	0.060	0.060	0.000	0.000	0.000	0.000
211	B	322	LYS	1	0.796	0.900	14.084	0.034	0.034	0.000	0.000	0.000	0.000
212	B	323	ALA	0	-0.060	-0.006	12.212	0.067	0.067	0.000	0.000	0.000	0.000
213	B	324	LYS	1	0.817	0.881	12.690	0.009	0.009	0.000	0.000	0.000	0.000
214	B	325	GLU	-1	-0.958	-0.975	11.287	-0.088	-0.088	0.000	0.000	0.000	0.000
215	B	326	ARG	1	0.859	0.908	11.861	0.553	0.553	0.000	0.000	0.000	0.000
216	B	327	ASP	-1	-0.877	-0.953	7.904	-1.026	-1.026	0.000	0.000	0.000	0.000
217	B	328	ASP	-1	-0.781	-0.884	7.283	-0.892	-0.892	0.000	0.000	0.000	0.000
218	B	329	LEU	0	-0.001	-0.006	7.987	-0.392	-0.392	0.000	0.000	0.000	0.000
219	B	330	LEU	0	-0.050	-0.019	7.262	-0.299	-0.299	0.000	0.000	0.000	0.000
220	B	331	ALA	0	0.010	0.004	3.521	-1.456	-1.207	0.007	-0.071	-0.185	0.000
221	B	332	GLY	0	0.030	0.022	4.234	-1.254	-1.208	-0.001	-0.041	-0.003	0.000
222	B	333	ILE	0	-0.025	-0.021	6.999	0.033	0.033	0.000	0.000	0.000	0.000
223	B	334	ASP	-1	-0.808	-0.863	3.266	-5.275	-4.819	0.041	-0.142	-0.355	-0.001
224	B	335	GLU	-1	-0.843	-0.900	4.131	-2.037	-1.776	-0.001	-0.051	-0.210	0.000
225	B	336	PHE	0	0.032	0.013	4.949	1.030	1.058	-0.001	-0.004	-0.023	0.000
226	B	337	LEU	0	-0.085	-0.061	7.080	0.528	0.528	0.000	0.000	0.000	0.000
227	B	338	ASP	-1	-0.944	-0.962	4.473	-1.364	-1.310	-0.001	-0.007	-0.046	0.000
228	B	339	GLN	0	-0.074	-0.049	6.609	0.829	0.829	0.000	0.000	0.000	0.000
229	B	340	VAL	0	-0.068	-0.004	9.602	0.317	0.317	0.000	0.000	0.000	0.000
230	B	341	THR	0	-0.043	-0.018	12.461	0.022	0.022	0.000	0.000	0.000	0.000
231	B	342	VAL	0	0.012	-0.003	14.560	-0.017	-0.017	0.000	0.000	0.000	0.000
232	B	343	LEU	0	-0.006	-0.005	17.264	0.066	0.066	0.000	0.000	0.000	0.000
233	B	344	PRO	0	-0.031	-0.010	20.896	-0.013	-0.013	0.000	0.000	0.000	0.000

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