FMO DATABASE

FMODB ID: ZV3GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2303479.011458
FMO2-HF: Nuclear repulsion	2220659.565932
FMO2-HF: Total energy	-82819.445526
FMO2-MP2: Total energy	-83062.071857

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.
-0.0069999999999992	2.308	0.034	-0.918	-1.431	0.006

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 : -0.035 / q_NPA : -0.032

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	-0.834	-0.911	3.768	-3.073	-1.624	-0.007	-0.532	-0.910	0.003
4	B	116	PRO	0	0.038	0.001	5.083	0.573	0.573	0.000	0.000	0.000	0.000
5	B	117	VAL	0	0.050	0.023	8.032	0.180	0.180	0.000	0.000	0.000	0.000
6	B	118	GLN	0	0.015	0.013	8.809	0.225	0.225	0.000	0.000	0.000	0.000
7	B	119	LEU	0	0.014	0.003	8.072	0.098	0.098	0.000	0.000	0.000	0.000
8	B	120	VAL	0	0.014	0.015	11.145	0.035	0.035	0.000	0.000	0.000	0.000
9	B	121	ASN	0	-0.074	-0.045	13.713	0.014	0.014	0.000	0.000	0.000	0.000
10	B	122	PHE	0	-0.029	-0.014	13.721	0.025	0.025	0.000	0.000	0.000	0.000
11	B	123	LEU	0	-0.001	-0.026	13.281	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	124	GLN	0	-0.016	0.008	16.649	-0.037	-0.037	0.000	0.000	0.000	0.000
13	B	125	SER	0	-0.033	-0.014	19.317	-0.035	-0.035	0.000	0.000	0.000	0.000
14	B	126	GLU	-1	-0.987	-0.981	18.182	0.425	0.425	0.000	0.000	0.000	0.000
15	B	127	HIS	0	0.022	0.014	21.373	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	128	PRO	0	0.089	0.024	21.783	0.032	0.032	0.000	0.000	0.000	0.000
17	B	129	GLN	0	0.028	0.023	21.787	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	130	THR	0	-0.017	-0.009	18.313	0.021	0.021	0.000	0.000	0.000	0.000
19	B	131	ILE	0	0.026	0.017	16.962	0.067	0.067	0.000	0.000	0.000	0.000
20	B	132	ALA	0	0.018	0.013	16.973	0.045	0.045	0.000	0.000	0.000	0.000
21	B	133	VAL	0	-0.039	-0.012	17.368	0.024	0.024	0.000	0.000	0.000	0.000
22	B	134	VAL	0	-0.006	-0.006	12.385	0.064	0.064	0.000	0.000	0.000	0.000
23	B	135	LEU	0	0.009	-0.008	13.159	0.116	0.116	0.000	0.000	0.000	0.000
24	B	136	SER	0	-0.030	-0.028	14.034	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	137	TYR	0	-0.048	-0.024	12.318	-0.077	-0.077	0.000	0.000	0.000	0.000
26	B	138	LEU	0	-0.084	-0.028	7.984	0.209	0.209	0.000	0.000	0.000	0.000
27	B	139	ASP	-1	-0.869	-0.940	8.805	0.120	0.120	0.000	0.000	0.000	0.000
28	B	140	PRO	0	0.062	0.027	10.867	0.002	0.002	0.000	0.000	0.000	0.000
29	B	141	PRO	0	0.040	0.031	10.888	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	142	VAL	0	-0.002	-0.001	6.709	-0.065	-0.065	0.000	0.000	0.000	0.000
31	B	143	ALA	0	-0.014	-0.010	9.564	-0.073	-0.073	0.000	0.000	0.000	0.000
32	B	144	ALA	0	0.031	0.010	12.558	-0.047	-0.047	0.000	0.000	0.000	0.000
33	B	145	GLN	0	-0.023	-0.001	8.685	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	146	ILE	0	-0.051	-0.018	9.290	-0.030	-0.030	0.000	0.000	0.000	0.000
35	B	147	LEU	0	-0.001	-0.006	12.830	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	148	GLY	0	0.014	-0.002	15.981	-0.013	-0.013	0.000	0.000	0.000	0.000
37	B	149	ALA	0	-0.062	-0.024	14.511	-0.027	-0.027	0.000	0.000	0.000	0.000
38	B	150	LEU	0	-0.052	-0.015	16.533	0.016	0.016	0.000	0.000	0.000	0.000
39	B	151	PRO	0	0.029	0.008	18.563	-0.024	-0.024	0.000	0.000	0.000	0.000
40	B	152	GLU	-1	-0.860	-0.918	22.213	0.048	0.048	0.000	0.000	0.000	0.000
41	B	153	GLU	-1	-0.936	-0.976	24.356	0.093	0.093	0.000	0.000	0.000	0.000
42	B	154	LEU	0	-0.023	-0.015	21.562	0.009	0.009	0.000	0.000	0.000	0.000
43	B	155	GLN	0	0.028	0.035	19.888	0.010	0.010	0.000	0.000	0.000	0.000
44	B	156	THR	0	0.062	0.012	22.731	0.011	0.011	0.000	0.000	0.000	0.000
45	B	157	GLU	-1	-0.798	-0.869	25.523	0.164	0.164	0.000	0.000	0.000	0.000
46	B	158	VAL	0	-0.003	-0.010	19.021	0.016	0.016	0.000	0.000	0.000	0.000
47	B	159	LEU	0	0.015	0.019	20.323	0.024	0.024	0.000	0.000	0.000	0.000
48	B	160	LYS	1	0.863	0.917	22.480	-0.118	-0.118	0.000	0.000	0.000	0.000
49	B	161	ARG	1	0.796	0.861	23.576	-0.202	-0.202	0.000	0.000	0.000	0.000
50	B	162	ILE	0	-0.009	0.006	18.163	0.018	0.018	0.000	0.000	0.000	0.000
51	B	163	ALA	0	-0.044	-0.017	21.883	0.007	0.007	0.000	0.000	0.000	0.000
52	B	164	LEU	0	-0.039	-0.028	24.674	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	165	LEU	0	-0.068	-0.006	20.350	0.003	0.003	0.000	0.000	0.000	0.000
54	B	166	GLU	-1	-0.920	-0.948	24.382	0.189	0.189	0.000	0.000	0.000	0.000
55	B	167	ARG	1	0.935	0.942	21.276	-0.398	-0.398	0.000	0.000	0.000	0.000
56	B	168	THR	0	0.018	0.018	20.470	-0.032	-0.032	0.000	0.000	0.000	0.000
57	B	169	SER	0	-0.002	0.001	23.306	0.016	0.016	0.000	0.000	0.000	0.000
58	B	170	PRO	0	0.058	0.006	22.048	0.032	0.032	0.000	0.000	0.000	0.000
59	B	171	GLU	-1	-0.832	-0.904	21.738	0.509	0.509	0.000	0.000	0.000	0.000
60	B	172	VAL	0	-0.019	-0.001	21.642	0.015	0.015	0.000	0.000	0.000	0.000
61	B	173	VAL	0	-0.004	0.003	16.944	0.012	0.012	0.000	0.000	0.000	0.000
62	B	174	LYS	1	0.907	0.938	17.697	-0.463	-0.463	0.000	0.000	0.000	0.000
63	B	175	GLU	-1	-0.868	-0.908	18.558	0.584	0.584	0.000	0.000	0.000	0.000
64	B	176	ILE	0	0.008	-0.005	15.599	0.015	0.015	0.000	0.000	0.000	0.000
65	B	177	GLU	-1	-0.912	-0.969	13.601	1.114	1.114	0.000	0.000	0.000	0.000
66	B	178	ARG	1	0.905	0.946	14.321	-0.508	-0.508	0.000	0.000	0.000	0.000
67	B	179	ASN	0	-0.066	-0.042	16.168	0.004	0.004	0.000	0.000	0.000	0.000
68	B	180	LEU	0	0.012	0.009	11.366	-0.032	-0.032	0.000	0.000	0.000	0.000
69	B	181	GLU	-1	-0.927	-0.958	11.293	1.396	1.396	0.000	0.000	0.000	0.000
70	B	182	LYS	1	0.799	0.898	12.228	-0.605	-0.605	0.000	0.000	0.000	0.000
71	B	183	LYS	1	0.834	0.921	13.518	-0.636	-0.636	0.000	0.000	0.000	0.000
72	B	184	ILE	0	-0.011	0.007	7.452	-0.208	-0.208	0.000	0.000	0.000	0.000
73	B	185	SER	0	-0.017	-0.011	5.921	0.341	0.341	0.000	0.000	0.000	0.000
74	B	186	GLY	0	0.008	0.002	3.554	-0.907	-0.361	0.039	-0.328	-0.257	0.003
75	B	187	PHE	0	0.021	0.007	4.101	0.966	1.286	0.002	-0.058	-0.264	0.000
76	B	195	VAL	0	-0.015	-0.006	17.371	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	196	GLY	0	0.004	0.000	18.803	0.008	0.008	0.000	0.000	0.000	0.000
78	B	197	GLY	0	0.035	0.028	20.835	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	198	ILE	0	-0.012	-0.027	23.085	0.002	0.002	0.000	0.000	0.000	0.000
80	B	199	ASP	-1	-0.836	-0.914	21.982	0.094	0.094	0.000	0.000	0.000	0.000
81	B	200	THR	0	0.036	0.025	17.422	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	201	ALA	0	-0.002	0.000	19.421	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	202	ALA	0	0.008	0.007	21.510	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	203	GLU	-1	-0.892	-0.952	15.719	0.035	0.035	0.000	0.000	0.000	0.000
85	B	204	ILE	0	-0.012	-0.008	15.886	-0.032	-0.032	0.000	0.000	0.000	0.000
86	B	205	MET	0	-0.037	-0.026	18.027	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	206	ASN	0	-0.065	-0.038	20.641	-0.021	-0.021	0.000	0.000	0.000	0.000
88	B	207	ASN	0	-0.075	-0.044	15.427	-0.079	-0.079	0.000	0.000	0.000	0.000
89	B	208	LEU	0	-0.051	0.002	17.165	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	209	ASP	-1	-0.808	-0.875	18.991	-0.109	-0.109	0.000	0.000	0.000	0.000
91	B	210	ARG	1	0.820	0.864	20.992	0.079	0.079	0.000	0.000	0.000	0.000
92	B	211	THR	0	-0.046	-0.026	24.503	0.015	0.015	0.000	0.000	0.000	0.000
93	B	212	THR	0	-0.044	-0.048	20.726	0.021	0.021	0.000	0.000	0.000	0.000
94	B	213	GLU	-1	-0.823	-0.893	22.813	-0.014	-0.014	0.000	0.000	0.000	0.000
95	B	214	LYS	1	0.878	0.919	24.205	0.035	0.035	0.000	0.000	0.000	0.000
96	B	215	LYS	1	0.792	0.896	24.450	-0.023	-0.023	0.000	0.000	0.000	0.000
97	B	216	ILE	0	0.006	-0.007	22.265	0.012	0.012	0.000	0.000	0.000	0.000
98	B	217	MET	0	0.021	0.011	26.755	0.013	0.013	0.000	0.000	0.000	0.000
99	B	218	ASP	-1	-0.819	-0.900	28.949	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	219	LYS	1	0.763	0.880	29.540	-0.051	-0.051	0.000	0.000	0.000	0.000
101	B	220	LEU	0	0.032	0.003	26.777	0.006	0.006	0.000	0.000	0.000	0.000
102	B	221	VAL	0	-0.007	0.002	31.235	0.002	0.002	0.000	0.000	0.000	0.000
103	B	222	GLN	0	-0.043	-0.014	34.307	0.005	0.005	0.000	0.000	0.000	0.000
104	B	223	GLU	-1	-0.872	-0.931	31.518	0.089	0.089	0.000	0.000	0.000	0.000
105	B	224	ASN	0	-0.055	-0.033	32.527	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	225	PRO	0	0.092	0.038	33.556	0.002	0.002	0.000	0.000	0.000	0.000
107	B	226	GLU	-1	-0.917	-0.945	35.117	0.050	0.050	0.000	0.000	0.000	0.000
108	B	227	LEU	0	-0.017	0.001	28.503	0.001	0.001	0.000	0.000	0.000	0.000
109	B	228	ALA	0	-0.010	-0.006	30.365	0.000	0.000	0.000	0.000	0.000	0.000
110	B	229	ASP	-1	-0.831	-0.911	30.999	0.015	0.015	0.000	0.000	0.000	0.000
111	B	230	GLU	-1	-0.771	-0.852	30.478	0.057	0.057	0.000	0.000	0.000	0.000
112	B	231	ILE	0	-0.019	-0.025	25.513	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	232	ARG	1	0.889	0.923	27.594	-0.022	-0.022	0.000	0.000	0.000	0.000
114	B	233	ARG	1	0.815	0.887	29.676	-0.051	-0.051	0.000	0.000	0.000	0.000
115	B	234	ARG	1	0.737	0.850	25.546	-0.090	-0.090	0.000	0.000	0.000	0.000
116	B	235	MET	0	-0.051	0.004	24.406	0.000	0.000	0.000	0.000	0.000	0.000
117	B	236	PHE	0	-0.004	0.002	25.752	-0.023	-0.023	0.000	0.000	0.000	0.000
118	B	237	VAL	0	0.046	0.020	27.139	0.009	0.009	0.000	0.000	0.000	0.000
119	B	238	PHE	0	0.043	0.009	29.761	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	239	GLU	-1	-0.745	-0.875	28.817	-0.098	-0.098	0.000	0.000	0.000	0.000
121	B	240	ASP	-1	-0.764	-0.855	25.585	-0.104	-0.104	0.000	0.000	0.000	0.000
122	B	241	ILE	0	-0.006	0.001	28.308	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	242	LEU	0	-0.034	-0.010	28.190	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	243	LYS	1	0.811	0.903	23.913	0.092	0.092	0.000	0.000	0.000	0.000
125	B	244	LEU	0	0.001	0.017	27.579	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	245	ASP	-1	-0.819	-0.894	30.155	-0.179	-0.179	0.000	0.000	0.000	0.000
127	B	246	ASP	-1	-0.772	-0.874	32.164	-0.137	-0.137	0.000	0.000	0.000	0.000
128	B	247	ARG	1	0.952	0.972	35.147	0.142	0.142	0.000	0.000	0.000	0.000
129	B	248	SER	0	0.083	0.035	33.333	0.007	0.007	0.000	0.000	0.000	0.000
130	B	249	ILE	0	0.040	0.030	33.557	0.008	0.008	0.000	0.000	0.000	0.000
131	B	250	GLN	0	-0.079	-0.053	37.244	0.010	0.010	0.000	0.000	0.000	0.000
132	B	251	LEU	0	-0.037	-0.021	38.410	0.005	0.005	0.000	0.000	0.000	0.000
133	B	252	VAL	0	0.037	0.025	37.034	0.006	0.006	0.000	0.000	0.000	0.000
134	B	253	LEU	0	-0.031	-0.023	40.411	0.005	0.005	0.000	0.000	0.000	0.000
135	B	254	ARG	1	0.853	0.939	42.807	0.078	0.078	0.000	0.000	0.000	0.000
136	B	255	GLU	-1	-0.793	-0.861	43.246	-0.039	-0.039	0.000	0.000	0.000	0.000
137	B	256	VAL	0	-0.043	-0.007	41.706	0.004	0.004	0.000	0.000	0.000	0.000
138	B	257	ASP	-1	-0.874	-0.924	45.186	-0.036	-0.036	0.000	0.000	0.000	0.000
139	B	258	THR	0	-0.010	-0.033	46.750	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	259	ARG	1	0.928	0.971	47.260	0.022	0.022	0.000	0.000	0.000	0.000
141	B	260	ASP	-1	-0.812	-0.920	44.877	-0.025	-0.025	0.000	0.000	0.000	0.000
142	B	261	LEU	0	0.007	0.008	40.817	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	262	ALA	0	0.017	-0.003	42.502	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	263	LEU	0	-0.014	-0.017	43.687	0.000	0.000	0.000	0.000	0.000	0.000
145	B	264	ALA	0	0.014	0.014	39.312	0.001	0.001	0.000	0.000	0.000	0.000
146	B	265	LEU	0	0.009	-0.004	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	266	LYS	1	0.853	0.922	39.837	0.038	0.038	0.000	0.000	0.000	0.000
148	B	267	GLY	0	-0.050	-0.014	38.092	0.001	0.001	0.000	0.000	0.000	0.000
149	B	268	ALA	0	-0.001	0.016	35.001	0.000	0.000	0.000	0.000	0.000	0.000
150	B	269	SER	0	-0.039	-0.055	31.687	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	270	ASP	-1	-0.852	-0.941	34.010	-0.087	-0.087	0.000	0.000	0.000	0.000
152	B	271	GLU	-1	-0.941	-0.963	28.785	-0.176	-0.176	0.000	0.000	0.000	0.000
153	B	272	LEU	0	0.012	0.008	32.553	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	273	LYS	1	0.866	0.924	33.953	0.076	0.076	0.000	0.000	0.000	0.000
155	B	274	GLU	-1	-0.838	-0.915	36.195	-0.097	-0.097	0.000	0.000	0.000	0.000
156	B	275	LYS	1	0.807	0.918	31.234	0.146	0.146	0.000	0.000	0.000	0.000
157	B	276	ILE	0	0.018	0.009	35.575	0.001	0.001	0.000	0.000	0.000	0.000
158	B	277	PHE	0	0.044	-0.010	38.544	0.003	0.003	0.000	0.000	0.000	0.000
159	B	278	LYS	1	0.811	0.909	33.803	0.150	0.150	0.000	0.000	0.000	0.000
160	B	279	ASN	0	-0.094	-0.053	36.091	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	280	MET	0	0.007	0.021	40.381	0.006	0.006	0.000	0.000	0.000	0.000
162	B	281	SER	0	-0.001	0.000	43.991	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	282	LYS	1	1.045	1.002	47.128	0.072	0.072	0.000	0.000	0.000	0.000
164	B	283	ARG	1	0.936	0.963	48.611	0.052	0.052	0.000	0.000	0.000	0.000
165	B	284	ALA	0	0.023	0.009	47.721	0.002	0.002	0.000	0.000	0.000	0.000
166	B	285	ALA	0	0.058	0.032	45.284	0.002	0.002	0.000	0.000	0.000	0.000
167	B	286	ALA	0	-0.037	-0.015	46.747	0.001	0.001	0.000	0.000	0.000	0.000
168	B	287	LEU	0	0.021	0.008	49.674	0.002	0.002	0.000	0.000	0.000	0.000
169	B	288	LEU	0	0.005	0.016	43.168	0.002	0.002	0.000	0.000	0.000	0.000
170	B	289	LYS	1	0.804	0.891	42.421	0.085	0.085	0.000	0.000	0.000	0.000
171	B	290	ASP	-1	-0.879	-0.935	47.364	-0.050	-0.050	0.000	0.000	0.000	0.000
172	B	291	GLU	-1	-0.939	-0.978	48.820	-0.034	-0.034	0.000	0.000	0.000	0.000
173	B	292	LEU	0	-0.048	-0.038	43.408	0.002	0.002	0.000	0.000	0.000	0.000
174	B	293	GLU	-1	-0.994	-0.987	47.258	-0.050	-0.050	0.000	0.000	0.000	0.000
175	B	294	TYR	0	-0.030	-0.012	49.458	0.004	0.004	0.000	0.000	0.000	0.000
176	B	295	MET	0	-0.073	0.005	46.993	0.002	0.002	0.000	0.000	0.000	0.000
177	B	296	GLY	0	-0.001	-0.003	50.651	0.000	0.000	0.000	0.000	0.000	0.000
178	B	297	PRO	0	-0.025	-0.016	48.436	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	298	VAL	0	0.020	0.008	44.794	0.002	0.002	0.000	0.000	0.000	0.000
180	B	299	ARG	1	0.917	0.957	45.450	0.002	0.002	0.000	0.000	0.000	0.000
181	B	300	LEU	0	0.078	0.043	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	301	LYS	1	0.946	0.964	40.978	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	302	ASP	-1	-0.871	-0.944	42.583	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	303	VAL	0	-0.025	0.002	39.294	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	304	GLU	-1	-0.884	-0.960	36.822	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	305	GLU	-1	-0.915	-0.935	39.092	-0.007	-0.007	0.000	0.000	0.000	0.000
187	B	306	ALA	0	-0.007	-0.009	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	307	GLN	0	-0.045	-0.029	35.699	0.000	0.000	0.000	0.000	0.000	0.000
189	B	308	GLN	0	-0.019	-0.008	35.703	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	309	LYS	1	0.821	0.905	38.362	0.015	0.015	0.000	0.000	0.000	0.000
191	B	310	ILE	0	0.007	0.004	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	311	ILE	0	0.016	0.009	33.171	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	312	ASN	0	-0.015	-0.005	36.083	0.000	0.000	0.000	0.000	0.000	0.000
194	B	313	ILE	0	-0.016	0.005	38.467	0.000	0.000	0.000	0.000	0.000	0.000
195	B	314	ILE	0	0.007	0.007	33.235	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	315	ARG	1	0.843	0.907	33.773	0.001	0.001	0.000	0.000	0.000	0.000
197	B	316	ARG	1	0.823	0.883	35.191	0.037	0.037	0.000	0.000	0.000	0.000
198	B	317	LEU	0	-0.011	-0.020	37.417	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	318	GLU	-1	-0.871	-0.922	29.705	-0.060	-0.060	0.000	0.000	0.000	0.000
200	B	319	GLU	-1	-0.876	-0.916	34.156	-0.017	-0.017	0.000	0.000	0.000	0.000
201	B	320	ALA	0	-0.067	-0.031	35.633	0.000	0.000	0.000	0.000	0.000	0.000
202	B	321	GLY	0	-0.015	0.000	34.773	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	322	GLU	-1	-0.982	-0.992	35.854	-0.070	-0.070	0.000	0.000	0.000	0.000
204	B	323	ILE	0	-0.079	-0.039	32.611	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	324	VAL	0	0.011	0.001	28.294	0.005	0.005	0.000	0.000	0.000	0.000
206	B	325	ILE	0	-0.023	-0.014	26.569	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	326	ALA	0	-0.024	-0.002	25.079	0.001	0.001	0.000	0.000	0.000	0.000
208	B	327	ARG	1	0.858	0.913	22.217	0.202	0.202	0.000	0.000	0.000	0.000

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