FMO DATABASE

FMODB ID: R8RK8

Calculation Name: 4FHR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FHR

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WY63

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	OptAll
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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2313224.407066
FMO2-HF: Nuclear repulsion	2230404.569841
FMO2-HF: Total energy	-82819.837225
FMO2-MP2: Total energy	-83062.439898

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:113:HIS)

Summations of interaction energy for fragment #1(B:113:HIS)

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.
1.19	3.755	0.101	-1.013	-1.652	0.004

Interaction energy analysis for fragmet #1(B:113:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.025

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	115	ASP	-1	-0.823	-0.904	3.714	-2.504	-0.975	0.001	-0.614	-0.916	0.002
4	B	116	PRO	0	0.040	0.007	5.024	0.520	0.520	0.000	0.000	0.000	0.000
5	B	117	VAL	0	0.034	0.023	7.904	0.162	0.162	0.000	0.000	0.000	0.000
6	B	118	GLN	0	0.013	0.012	8.981	0.100	0.100	0.000	0.000	0.000	0.000
7	B	119	LEU	0	0.018	0.001	7.417	0.118	0.118	0.000	0.000	0.000	0.000
8	B	120	VAL	0	0.005	0.009	10.849	0.050	0.050	0.000	0.000	0.000	0.000
9	B	121	ASN	0	-0.065	-0.052	13.609	0.025	0.025	0.000	0.000	0.000	0.000
10	B	122	PHE	0	-0.021	0.000	13.713	0.018	0.018	0.000	0.000	0.000	0.000
11	B	123	LEU	0	0.004	-0.019	13.079	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	124	GLN	0	-0.022	-0.003	16.612	-0.023	-0.023	0.000	0.000	0.000	0.000
13	B	125	SER	0	-0.042	-0.012	19.188	-0.033	-0.033	0.000	0.000	0.000	0.000
14	B	126	GLU	-1	-0.963	-0.972	17.749	0.397	0.397	0.000	0.000	0.000	0.000
15	B	127	HIS	0	0.025	0.013	21.025	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	128	PRO	0	0.073	0.015	21.619	0.034	0.034	0.000	0.000	0.000	0.000
17	B	129	GLN	0	0.039	0.029	21.660	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	130	THR	0	-0.004	-0.005	17.953	0.025	0.025	0.000	0.000	0.000	0.000
19	B	131	ILE	0	0.018	0.015	16.824	0.068	0.068	0.000	0.000	0.000	0.000
20	B	132	ALA	0	0.016	0.013	16.830	0.052	0.052	0.000	0.000	0.000	0.000
21	B	133	VAL	0	-0.042	-0.016	16.879	0.030	0.030	0.000	0.000	0.000	0.000
22	B	134	VAL	0	0.002	-0.007	12.069	0.066	0.066	0.000	0.000	0.000	0.000
23	B	135	LEU	0	-0.011	-0.011	12.825	0.126	0.126	0.000	0.000	0.000	0.000
24	B	136	SER	0	0.000	-0.018	14.071	0.014	0.014	0.000	0.000	0.000	0.000
25	B	137	TYR	0	-0.060	-0.029	12.134	-0.079	-0.079	0.000	0.000	0.000	0.000
26	B	138	LEU	0	-0.063	-0.021	7.652	0.272	0.272	0.000	0.000	0.000	0.000
27	B	139	ASP	-1	-0.850	-0.934	8.670	0.708	0.708	0.000	0.000	0.000	0.000
28	B	140	PRO	0	0.047	0.027	10.568	-0.025	-0.025	0.000	0.000	0.000	0.000
29	B	141	PRO	0	0.035	0.020	10.718	-0.056	-0.056	0.000	0.000	0.000	0.000
30	B	142	VAL	0	-0.008	0.004	6.435	-0.086	-0.086	0.000	0.000	0.000	0.000
31	B	143	ALA	0	-0.008	-0.008	9.388	-0.138	-0.138	0.000	0.000	0.000	0.000
32	B	144	ALA	0	0.029	0.010	12.282	-0.082	-0.082	0.000	0.000	0.000	0.000
33	B	145	GLN	0	-0.015	-0.005	8.582	0.004	0.004	0.000	0.000	0.000	0.000
34	B	146	ILE	0	-0.056	-0.027	9.021	-0.072	-0.072	0.000	0.000	0.000	0.000
35	B	147	LEU	0	-0.015	-0.001	12.812	-0.050	-0.050	0.000	0.000	0.000	0.000
36	B	148	GLY	0	0.013	-0.005	15.961	-0.028	-0.028	0.000	0.000	0.000	0.000
37	B	149	ALA	0	-0.052	-0.019	14.452	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	150	LEU	0	-0.039	-0.008	16.067	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	151	PRO	0	0.012	0.002	18.166	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	152	GLU	-1	-0.870	-0.931	21.931	0.091	0.091	0.000	0.000	0.000	0.000
41	B	153	GLU	-1	-0.922	-0.969	24.055	0.107	0.107	0.000	0.000	0.000	0.000
42	B	154	LEU	0	-0.028	-0.017	21.132	0.010	0.010	0.000	0.000	0.000	0.000
43	B	155	GLN	0	0.022	0.023	19.707	0.009	0.009	0.000	0.000	0.000	0.000
44	B	156	THR	0	0.065	0.017	22.351	0.017	0.017	0.000	0.000	0.000	0.000
45	B	157	GLU	-1	-0.795	-0.872	25.326	0.192	0.192	0.000	0.000	0.000	0.000
46	B	158	VAL	0	-0.009	-0.010	18.840	0.015	0.015	0.000	0.000	0.000	0.000
47	B	159	LEU	0	0.006	0.017	20.036	0.026	0.026	0.000	0.000	0.000	0.000
48	B	160	LYS	1	0.855	0.910	22.196	-0.149	-0.149	0.000	0.000	0.000	0.000
49	B	161	ARG	1	0.788	0.865	23.404	-0.228	-0.228	0.000	0.000	0.000	0.000
50	B	162	ILE	0	-0.006	0.005	17.819	0.012	0.012	0.000	0.000	0.000	0.000
51	B	163	ALA	0	-0.036	-0.013	21.511	0.010	0.010	0.000	0.000	0.000	0.000
52	B	164	LEU	0	-0.029	-0.017	24.467	-0.016	-0.016	0.000	0.000	0.000	0.000
53	B	165	LEU	0	-0.068	-0.012	19.879	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	166	GLU	-1	-0.918	-0.946	23.277	0.251	0.251	0.000	0.000	0.000	0.000
55	B	167	ARG	1	0.881	0.920	21.077	-0.429	-0.429	0.000	0.000	0.000	0.000
56	B	168	THR	0	0.053	0.030	19.990	-0.033	-0.033	0.000	0.000	0.000	0.000
57	B	169	SER	0	0.006	0.008	22.996	0.015	0.015	0.000	0.000	0.000	0.000
58	B	170	PRO	0	0.060	0.015	21.894	0.030	0.030	0.000	0.000	0.000	0.000
59	B	171	GLU	-1	-0.803	-0.893	21.478	0.483	0.483	0.000	0.000	0.000	0.000
60	B	172	VAL	0	-0.011	0.000	21.733	0.011	0.011	0.000	0.000	0.000	0.000
61	B	173	VAL	0	-0.013	0.000	16.874	0.007	0.007	0.000	0.000	0.000	0.000
62	B	174	LYS	1	0.874	0.928	17.657	-0.448	-0.448	0.000	0.000	0.000	0.000
63	B	175	GLU	-1	-0.862	-0.905	18.263	0.523	0.523	0.000	0.000	0.000	0.000
64	B	176	ILE	0	0.009	0.008	15.341	0.005	0.005	0.000	0.000	0.000	0.000
65	B	177	GLU	-1	-0.898	-0.962	13.638	1.034	1.034	0.000	0.000	0.000	0.000
66	B	178	ARG	1	0.921	0.951	13.876	-0.481	-0.481	0.000	0.000	0.000	0.000
67	B	179	ASN	0	-0.071	-0.053	16.195	-0.045	-0.045	0.000	0.000	0.000	0.000
68	B	180	LEU	0	0.005	0.006	10.945	-0.058	-0.058	0.000	0.000	0.000	0.000
69	B	181	GLU	-1	-0.918	-0.963	11.376	1.123	1.123	0.000	0.000	0.000	0.000
70	B	182	LYS	1	0.799	0.890	12.399	-0.541	-0.541	0.000	0.000	0.000	0.000
71	B	183	LYS	1	0.819	0.926	13.314	-0.563	-0.563	0.000	0.000	0.000	0.000
72	B	184	ILE	0	-0.034	-0.007	7.420	-0.181	-0.181	0.000	0.000	0.000	0.000
73	B	185	SER	0	0.009	0.002	5.977	0.411	0.411	0.000	0.000	0.000	0.000
74	B	186	GLY	0	0.006	-0.006	3.356	-1.186	-0.620	0.095	-0.312	-0.348	0.002
75	B	187	PHE	0	0.000	0.002	3.960	1.334	1.804	0.005	-0.087	-0.388	0.000
76	B	195	VAL	0	-0.022	-0.004	16.951	0.002	0.002	0.000	0.000	0.000	0.000
77	B	196	GLY	0	0.020	0.010	18.658	0.011	0.011	0.000	0.000	0.000	0.000
78	B	197	GLY	0	0.002	0.007	20.724	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	198	ILE	0	-0.015	-0.020	23.001	0.009	0.009	0.000	0.000	0.000	0.000
80	B	199	ASP	-1	-0.816	-0.897	22.244	0.190	0.190	0.000	0.000	0.000	0.000
81	B	200	THR	0	0.017	0.007	17.313	-0.019	-0.019	0.000	0.000	0.000	0.000
82	B	201	ALA	0	0.005	0.002	19.045	0.009	0.009	0.000	0.000	0.000	0.000
83	B	202	ALA	0	0.011	0.004	21.129	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	203	GLU	-1	-0.910	-0.961	15.789	0.255	0.255	0.000	0.000	0.000	0.000
85	B	204	ILE	0	-0.003	0.002	15.527	-0.016	-0.016	0.000	0.000	0.000	0.000
86	B	205	MET	0	-0.041	-0.027	17.748	-0.029	-0.029	0.000	0.000	0.000	0.000
87	B	206	ASN	0	-0.064	-0.045	20.607	-0.031	-0.031	0.000	0.000	0.000	0.000
88	B	207	ASN	0	-0.072	-0.037	15.239	-0.053	-0.053	0.000	0.000	0.000	0.000
89	B	208	LEU	0	-0.038	0.000	16.568	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	209	ASP	-1	-0.810	-0.866	18.784	-0.019	-0.019	0.000	0.000	0.000	0.000
91	B	210	ARG	1	0.798	0.861	21.031	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	211	THR	0	-0.045	-0.039	24.380	0.006	0.006	0.000	0.000	0.000	0.000
93	B	212	THR	0	-0.035	-0.041	20.317	0.011	0.011	0.000	0.000	0.000	0.000
94	B	213	GLU	-1	-0.817	-0.906	22.717	0.068	0.068	0.000	0.000	0.000	0.000
95	B	214	LYS	1	0.876	0.924	23.983	-0.024	-0.024	0.000	0.000	0.000	0.000
96	B	215	LYS	1	0.803	0.916	24.354	-0.086	-0.086	0.000	0.000	0.000	0.000
97	B	216	ILE	0	0.013	-0.006	21.997	0.006	0.006	0.000	0.000	0.000	0.000
98	B	217	MET	0	0.008	0.011	26.464	0.005	0.005	0.000	0.000	0.000	0.000
99	B	218	ASP	-1	-0.815	-0.899	28.682	0.044	0.044	0.000	0.000	0.000	0.000
100	B	219	LYS	1	0.754	0.874	29.286	-0.090	-0.090	0.000	0.000	0.000	0.000
101	B	220	LEU	0	0.052	0.013	26.599	0.003	0.003	0.000	0.000	0.000	0.000
102	B	221	VAL	0	-0.013	-0.012	30.961	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	222	GLN	0	-0.051	-0.013	34.123	0.001	0.001	0.000	0.000	0.000	0.000
104	B	223	GLU	-1	-0.861	-0.922	31.000	0.122	0.122	0.000	0.000	0.000	0.000
105	B	224	ASN	0	-0.039	-0.028	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	225	PRO	0	0.065	0.029	33.362	0.005	0.005	0.000	0.000	0.000	0.000
107	B	226	GLU	-1	-0.919	-0.945	34.647	0.090	0.090	0.000	0.000	0.000	0.000
108	B	227	LEU	0	-0.016	-0.006	28.179	0.003	0.003	0.000	0.000	0.000	0.000
109	B	228	ALA	0	-0.003	-0.001	30.053	0.006	0.006	0.000	0.000	0.000	0.000
110	B	229	ASP	-1	-0.759	-0.879	30.518	0.066	0.066	0.000	0.000	0.000	0.000
111	B	230	GLU	-1	-0.772	-0.850	30.411	0.121	0.121	0.000	0.000	0.000	0.000
112	B	231	ILE	0	0.001	-0.009	25.163	0.003	0.003	0.000	0.000	0.000	0.000
113	B	232	ARG	1	0.858	0.909	27.291	-0.070	-0.070	0.000	0.000	0.000	0.000
114	B	233	ARG	1	0.816	0.888	29.371	-0.108	-0.108	0.000	0.000	0.000	0.000
115	B	234	ARG	1	0.739	0.843	25.333	-0.161	-0.161	0.000	0.000	0.000	0.000
116	B	235	MET	0	-0.051	0.001	24.142	0.003	0.003	0.000	0.000	0.000	0.000
117	B	236	PHE	0	-0.019	-0.007	25.600	-0.018	-0.018	0.000	0.000	0.000	0.000
118	B	237	VAL	0	0.030	0.016	27.292	0.003	0.003	0.000	0.000	0.000	0.000
119	B	238	PHE	0	0.045	0.005	29.886	-0.011	-0.011	0.000	0.000	0.000	0.000
120	B	239	GLU	-1	-0.720	-0.852	28.565	-0.024	-0.024	0.000	0.000	0.000	0.000
121	B	240	ASP	-1	-0.767	-0.856	25.443	0.014	0.014	0.000	0.000	0.000	0.000
122	B	241	ILE	0	-0.021	-0.017	28.152	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	242	LEU	0	-0.044	-0.020	27.646	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	243	LYS	1	0.843	0.923	23.611	-0.030	-0.030	0.000	0.000	0.000	0.000
125	B	244	LEU	0	0.013	0.019	27.105	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	245	ASP	-1	-0.811	-0.899	30.397	-0.099	-0.099	0.000	0.000	0.000	0.000
127	B	246	ASP	-1	-0.749	-0.860	32.001	-0.072	-0.072	0.000	0.000	0.000	0.000
128	B	247	ARG	1	0.928	0.963	34.253	0.088	0.088	0.000	0.000	0.000	0.000
129	B	248	SER	0	0.053	0.025	33.991	0.002	0.002	0.000	0.000	0.000	0.000
130	B	249	ILE	0	0.007	0.015	33.014	0.006	0.006	0.000	0.000	0.000	0.000
131	B	250	GLN	0	-0.063	-0.055	36.888	0.005	0.005	0.000	0.000	0.000	0.000
132	B	251	LEU	0	-0.055	-0.017	38.352	0.002	0.002	0.000	0.000	0.000	0.000
133	B	252	VAL	0	0.061	0.033	36.719	0.003	0.003	0.000	0.000	0.000	0.000
134	B	253	LEU	0	-0.046	-0.031	40.078	0.003	0.003	0.000	0.000	0.000	0.000
135	B	254	ARG	1	0.843	0.938	42.367	0.034	0.034	0.000	0.000	0.000	0.000
136	B	255	GLU	-1	-0.792	-0.856	43.067	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	256	VAL	0	-0.025	-0.013	41.472	0.004	0.004	0.000	0.000	0.000	0.000
138	B	257	ASP	-1	-0.890	-0.932	44.967	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	258	THR	0	-0.014	-0.026	46.504	0.001	0.001	0.000	0.000	0.000	0.000
140	B	259	ARG	1	0.947	0.971	46.680	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	260	ASP	-1	-0.803	-0.907	44.737	0.011	0.011	0.000	0.000	0.000	0.000
142	B	261	LEU	0	0.016	0.007	40.411	0.002	0.002	0.000	0.000	0.000	0.000
143	B	262	ALA	0	0.006	-0.001	42.022	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	263	LEU	0	-0.032	-0.022	43.273	0.001	0.001	0.000	0.000	0.000	0.000
145	B	264	ALA	0	0.008	0.004	38.888	0.002	0.002	0.000	0.000	0.000	0.000
146	B	265	LEU	0	0.014	-0.002	37.643	0.000	0.000	0.000	0.000	0.000	0.000
147	B	266	LYS	1	0.812	0.908	39.531	0.002	0.002	0.000	0.000	0.000	0.000
148	B	267	GLY	0	-0.053	-0.013	37.992	0.001	0.001	0.000	0.000	0.000	0.000
149	B	268	ALA	0	0.011	0.024	34.614	0.004	0.004	0.000	0.000	0.000	0.000
150	B	269	SER	0	-0.028	-0.058	31.432	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	270	ASP	-1	-0.845	-0.931	33.532	-0.033	-0.033	0.000	0.000	0.000	0.000
152	B	271	GLU	-1	-0.936	-0.961	28.576	-0.089	-0.089	0.000	0.000	0.000	0.000
153	B	272	LEU	0	0.016	0.006	32.262	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	273	LYS	1	0.822	0.908	33.696	0.022	0.022	0.000	0.000	0.000	0.000
155	B	274	GLU	-1	-0.823	-0.895	36.327	-0.049	-0.049	0.000	0.000	0.000	0.000
156	B	275	LYS	1	0.790	0.913	30.852	0.067	0.067	0.000	0.000	0.000	0.000
157	B	276	ILE	0	0.024	0.015	35.231	0.000	0.000	0.000	0.000	0.000	0.000
158	B	277	PHE	0	0.040	-0.011	38.134	0.000	0.000	0.000	0.000	0.000	0.000
159	B	278	LYS	1	0.800	0.895	34.021	0.084	0.084	0.000	0.000	0.000	0.000
160	B	279	ASN	0	-0.084	-0.043	35.929	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	280	MET	0	0.014	0.022	40.270	0.004	0.004	0.000	0.000	0.000	0.000
162	B	281	SER	0	0.012	0.006	43.923	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	282	LYS	1	1.015	0.992	47.265	0.043	0.043	0.000	0.000	0.000	0.000
164	B	283	ARG	1	0.946	0.974	48.498	0.025	0.025	0.000	0.000	0.000	0.000
165	B	284	ALA	0	0.028	0.015	47.433	0.002	0.002	0.000	0.000	0.000	0.000
166	B	285	ALA	0	0.050	0.020	44.841	0.002	0.002	0.000	0.000	0.000	0.000
167	B	286	ALA	0	-0.047	-0.017	46.179	0.001	0.001	0.000	0.000	0.000	0.000
168	B	287	LEU	0	0.033	0.010	49.152	0.001	0.001	0.000	0.000	0.000	0.000
169	B	288	LEU	0	-0.005	0.012	42.728	0.002	0.002	0.000	0.000	0.000	0.000
170	B	289	LYS	1	0.809	0.886	41.947	0.044	0.044	0.000	0.000	0.000	0.000
171	B	290	ASP	-1	-0.883	-0.938	46.958	-0.021	-0.021	0.000	0.000	0.000	0.000
172	B	291	GLU	-1	-0.915	-0.972	48.399	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	292	LEU	0	-0.022	-0.024	42.914	0.002	0.002	0.000	0.000	0.000	0.000
174	B	293	GLU	-1	-0.938	-0.941	46.880	-0.019	-0.019	0.000	0.000	0.000	0.000
175	B	294	TYR	0	-0.085	-0.060	49.218	0.003	0.003	0.000	0.000	0.000	0.000
176	B	295	MET	0	-0.070	0.000	47.070	0.002	0.002	0.000	0.000	0.000	0.000
177	B	296	GLY	0	0.017	-0.003	49.692	0.000	0.000	0.000	0.000	0.000	0.000
178	B	297	PRO	0	-0.035	-0.018	48.024	0.000	0.000	0.000	0.000	0.000	0.000
179	B	298	VAL	0	0.013	0.003	44.673	0.001	0.001	0.000	0.000	0.000	0.000
180	B	299	ARG	1	0.908	0.956	45.183	-0.027	-0.027	0.000	0.000	0.000	0.000
181	B	300	LEU	0	0.055	0.033	37.131	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	301	LYS	1	0.887	0.937	40.752	-0.033	-0.033	0.000	0.000	0.000	0.000
183	B	302	ASP	-1	-0.852	-0.933	42.189	0.026	0.026	0.000	0.000	0.000	0.000
184	B	303	VAL	0	-0.009	0.009	38.831	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	304	GLU	-1	-0.871	-0.952	36.751	0.047	0.047	0.000	0.000	0.000	0.000
186	B	305	GLU	-1	-0.856	-0.907	38.863	0.028	0.028	0.000	0.000	0.000	0.000
187	B	306	ALA	0	-0.008	-0.012	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	307	GLN	0	-0.042	-0.032	35.421	0.002	0.002	0.000	0.000	0.000	0.000
189	B	308	GLN	0	-0.015	-0.007	35.508	0.002	0.002	0.000	0.000	0.000	0.000
190	B	309	LYS	1	0.799	0.898	38.126	-0.021	-0.021	0.000	0.000	0.000	0.000
191	B	310	ILE	0	0.016	0.008	37.152	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	311	ILE	0	0.014	0.006	33.135	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	312	ASN	0	-0.004	0.000	35.909	0.004	0.004	0.000	0.000	0.000	0.000
194	B	313	ILE	0	-0.029	0.002	38.378	0.000	0.000	0.000	0.000	0.000	0.000
195	B	314	ILE	0	0.005	0.001	32.828	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	315	ARG	1	0.782	0.886	33.839	-0.050	-0.050	0.000	0.000	0.000	0.000
197	B	316	ARG	1	0.835	0.883	35.061	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	317	LEU	0	-0.004	-0.012	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	318	GLU	-1	-0.876	-0.917	29.442	0.014	0.014	0.000	0.000	0.000	0.000
200	B	319	GLU	-1	-0.884	-0.941	33.702	0.035	0.035	0.000	0.000	0.000	0.000
201	B	320	ALA	0	-0.053	-0.024	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	321	GLY	0	-0.010	0.006	34.589	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	322	GLU	-1	-0.976	-0.988	35.548	-0.027	-0.027	0.000	0.000	0.000	0.000
204	B	323	ILE	0	-0.085	-0.048	32.235	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	324	VAL	0	0.044	0.014	28.012	0.005	0.005	0.000	0.000	0.000	0.000
206	B	325	ILE	0	-0.004	0.008	26.377	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	326	ALA	0	-0.027	-0.008	24.963	0.007	0.007	0.000	0.000	0.000	0.000
208	B	327	ARG	1	0.835	0.911	21.318	0.087	0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:HIS)