FMO DATABASE

FMODB ID: 223NR

Calculation Name: 3QJL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QJL

Chain ID: A

ChEMBL ID:

UniProt ID: O58088

Base Structure: X-ray

Registration Date: 2023-06-19

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3222949.070424
FMO2-HF: Nuclear repulsion	3127079.510691
FMO2-HF: Total energy	-95869.559733
FMO2-MP2: Total energy	-96151.869254

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(A:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-58.259	-47.134	29.863	-14.712	-26.27	0.016

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.043

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	A	2	ARG	1	0.838	0.899	1.932	-40.174	-40.572	17.022	-7.313	-9.310	0.041
4	A	3	ILE	0	0.009	0.006	4.067	-0.916	-0.817	0.002	-0.032	-0.068	0.000
5	A	4	GLU	-1	-0.780	-0.857	7.848	1.601	1.601	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.038	0.024	11.066	-0.233	-0.233	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.825	0.897	14.025	-0.314	-0.314	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.017	-0.004	17.406	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.063	0.019	20.090	0.017	0.017	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.017	-0.021	23.815	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.006	-0.001	26.290	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.907	0.953	29.142	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.845	-0.920	31.211	0.159	0.159	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.082	-0.040	33.179	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.040	0.047	28.026	0.003	0.003	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.005	-0.016	28.715	0.016	0.016	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.013	0.006	21.320	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.039	0.019	26.030	0.012	0.012	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.059	-0.029	24.539	0.039	0.039	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.031	-0.018	23.316	0.049	0.049	0.000	0.000	0.000	0.000
21	A	20	TYR	0	0.111	0.069	17.831	0.038	0.038	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.074	-0.029	17.325	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.075	0.020	18.923	0.014	0.014	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.802	-0.873	21.402	0.286	0.286	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.016	0.009	15.961	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.009	-0.008	16.243	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.046	-0.036	17.672	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	27	GLN	0	0.053	0.022	20.343	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.008	0.003	13.546	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.040	-0.016	17.145	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.934	-0.972	18.348	0.107	0.107	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.839	0.923	18.850	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.026	0.002	14.614	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.058	-0.044	17.883	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.048	-0.024	20.818	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.040	-0.009	19.296	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.806	-0.895	16.452	-0.351	-0.351	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.022	0.003	18.610	0.010	0.010	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.036	-0.002	17.409	0.030	0.030	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.086	0.040	13.000	0.030	0.030	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.004	0.012	15.305	0.044	0.044	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.873	0.921	17.379	0.074	0.074	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.014	0.010	12.629	0.032	0.032	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.010	-0.006	11.912	0.075	0.075	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.003	0.004	14.447	0.086	0.086	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.008	0.016	15.513	0.012	0.012	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.028	-0.036	16.085	0.069	0.069	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.043	-0.018	15.338	0.078	0.078	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.018	0.018	12.866	0.033	0.033	0.000	0.000	0.000	0.000
50	A	49	PHE	0	0.073	0.025	10.242	0.135	0.135	0.000	0.000	0.000	0.000
51	A	50	TRP	0	-0.009	0.014	7.422	-0.174	-0.174	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.052	-0.019	7.591	0.433	0.433	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.030	0.035	8.286	0.187	0.187	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.008	-0.027	10.496	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.939	0.954	11.903	-1.037	-1.037	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.058	0.051	14.690	0.146	0.146	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.057	-0.033	14.064	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.040	0.028	17.164	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.868	0.939	14.933	-0.776	-0.776	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.877	0.932	21.083	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.910	0.948	22.205	-0.464	-0.464	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.849	0.914	26.727	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.029	-0.020	26.235	0.026	0.026	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.079	0.051	30.066	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.013	-0.022	31.516	0.009	0.009	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.832	-0.898	32.394	0.194	0.194	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.834	0.902	32.517	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.021	-0.003	28.347	0.009	0.009	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.058	-0.030	22.885	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.786	-0.873	26.978	0.222	0.222	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.001	-0.022	23.910	0.029	0.029	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.023	-0.003	26.729	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.111	-0.071	22.662	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.822	-0.907	25.398	0.248	0.248	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.797	-0.867	20.069	0.392	0.392	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.057	-0.014	19.703	0.025	0.025	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.007	-0.028	14.423	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.022	0.005	12.662	0.068	0.068	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.061	-0.048	8.527	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	79	ILE	0	0.037	0.002	7.822	0.087	0.087	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.047	-0.046	3.184	2.942	4.258	0.526	-0.607	-1.234	-0.003
82	A	81	SER	0	0.030	-0.005	2.870	-0.118	0.365	0.028	-0.146	-0.364	0.000
83	A	82	SER	0	-0.048	-0.031	2.606	-8.459	-4.959	1.087	-2.040	-2.547	-0.023
84	A	83	ASN	0	0.032	0.021	3.699	-0.166	-0.033	-0.002	0.054	-0.184	0.000
85	A	84	GLU	-1	-0.859	-0.952	5.174	-2.243	-2.243	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.787	-0.859	6.607	-0.301	-0.301	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.014	-0.009	8.323	0.249	0.249	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.055	-0.026	4.994	0.346	0.346	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.753	0.847	8.443	0.820	0.820	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.038	0.016	11.725	0.151	0.151	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.032	-0.022	9.312	0.139	0.139	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.035	-0.021	11.394	0.098	0.098	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.835	-0.911	13.147	-0.183	-0.183	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.006	0.002	16.097	0.037	0.037	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.056	-0.029	14.672	0.041	0.041	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.916	-0.950	17.111	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.794	0.890	18.830	0.140	0.140	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.053	-0.014	20.822	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.057	0.050	20.804	0.035	0.035	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.836	-0.928	21.884	0.157	0.157	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.013	0.001	17.887	0.022	0.022	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.779	0.869	23.422	-0.197	-0.197	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.011	0.005	20.859	0.025	0.025	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.003	-0.011	25.288	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.858	-0.925	28.720	0.158	0.158	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.063	-0.009	25.933	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.013	-0.011	26.511	0.012	0.012	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.028	-0.033	22.478	0.015	0.015	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.022	0.016	23.657	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.035	-0.013	17.736	0.034	0.034	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.010	0.011	19.318	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.904	-0.964	17.269	0.159	0.159	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.021	0.019	12.427	0.117	0.117	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.877	0.934	11.755	-0.740	-0.740	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.040	0.018	8.583	0.276	0.276	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.065	-0.041	6.837	0.070	0.070	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.868	0.925	6.002	1.173	1.173	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.015	-0.001	2.278	-1.648	-0.382	3.065	-1.367	-2.964	0.014
119	A	118	LYS	1	0.779	0.882	5.637	-1.539	-1.539	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.785	-0.876	5.474	-2.014	-2.014	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.041	-0.020	5.426	0.160	0.160	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.024	0.009	8.463	0.096	0.096	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.828	0.882	11.960	0.252	0.252	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.856	-0.892	14.501	0.067	0.067	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.033	-0.015	9.694	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.046	0.021	11.746	0.062	0.062	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.030	0.024	6.312	0.177	0.177	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.014	-0.014	10.349	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.091	-0.041	10.621	0.274	0.274	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.021	-0.013	9.096	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.014	0.010	12.041	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.029	-0.007	13.492	0.022	0.022	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.050	0.039	12.302	0.038	0.038	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.006	0.008	15.406	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.017	0.013	17.504	0.020	0.020	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.749	0.845	19.979	-0.321	-0.321	0.000	0.000	0.000	0.000
137	A	136	THR	0	0.029	0.018	23.456	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.007	0.008	26.505	0.009	0.009	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.836	0.903	29.953	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.074	0.037	33.000	0.003	0.003	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.816	-0.896	35.220	0.160	0.160	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.014	0.024	37.946	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.029	-0.028	40.417	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	143	LYN	0	0.067	0.058	36.063	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.002	0.005	34.031	0.006	0.006	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.845	0.897	32.304	-0.138	-0.138	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.041	0.014	25.664	0.020	0.020	0.000	0.000	0.000	0.000
148	A	147	TRP	0	-0.007	-0.003	28.028	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.768	-0.857	23.892	0.338	0.338	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.027	-0.006	23.174	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.056	-0.037	21.822	0.034	0.034	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.017	-0.007	19.249	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	152	HIS	1	0.832	0.929	22.019	-0.262	-0.262	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.802	-0.892	25.081	0.218	0.218	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.877	-0.937	25.548	0.134	0.134	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.025	0.003	26.346	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	PHE	0	-0.008	-0.001	17.896	0.013	0.013	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.019	0.017	17.612	0.021	0.021	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.787	-0.876	20.720	0.107	0.107	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.871	0.920	21.525	-0.230	-0.230	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.006	-0.004	14.741	0.012	0.012	0.000	0.000	0.000	0.000
162	A	161	ARG	1	0.856	0.930	17.324	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.860	0.906	18.228	-0.115	-0.115	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.043	-0.018	16.249	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.027	0.019	10.828	0.048	0.048	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.002	0.007	14.709	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.022	-0.001	16.663	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.767	0.835	10.581	-0.798	-0.798	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.043	-0.024	10.272	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.012	-0.029	13.035	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.943	-0.952	15.341	0.006	0.006	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.044	-0.023	9.745	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	MET	0	-0.040	-0.018	5.926	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.013	0.011	11.457	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.816	-0.895	14.297	-0.243	-0.243	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.014	-0.001	15.064	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	176	PRO	0	0.001	0.020	13.896	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.758	0.864	15.533	0.268	0.268	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.817	-0.917	15.961	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.856	0.923	15.930	0.066	0.066	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.852	-0.914	17.765	0.043	0.043	0.000	0.000	0.000	0.000
182	A	181	PHE	0	-0.017	-0.006	15.224	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.004	-0.008	17.224	0.024	0.024	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.035	-0.025	14.396	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.817	-0.885	17.329	0.143	0.143	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.047	-0.040	18.288	0.039	0.039	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.018	0.026	17.162	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.936	0.957	19.349	-0.363	-0.363	0.000	0.000	0.000	0.000
189	A	188	PHE	0	0.018	-0.002	19.308	0.045	0.045	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.953	0.988	21.050	-0.406	-0.406	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.017	0.029	21.602	0.046	0.046	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.033	-0.028	20.560	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.941	0.954	23.717	-0.290	-0.290	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.014	0.039	19.863	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.017	-0.007	23.890	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.009	-0.017	21.119	0.030	0.030	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.073	0.039	24.296	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	197	SER	0	0.007	0.005	26.751	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.021	-0.004	26.613	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.018	-0.023	26.373	0.018	0.018	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.011	0.000	20.577	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.895	0.947	23.263	-0.242	-0.242	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.037	0.021	19.883	0.016	0.016	0.000	0.000	0.000	0.000
204	A	203	SER	0	0.031	-0.005	18.049	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.054	-0.016	16.831	0.092	0.092	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.035	-0.020	15.411	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	206	VAL	0	-0.004	-0.008	14.809	0.132	0.132	0.000	0.000	0.000	0.000
208	A	207	PHE	0	-0.002	-0.006	11.143	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.877	0.926	13.942	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.062	-0.062	11.908	0.082	0.082	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.053	0.024	14.027	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.052	0.024	15.884	0.039	0.039	0.000	0.000	0.000	0.000
213	A	212	SER	0	-0.006	-0.025	14.015	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.733	-0.849	11.045	-0.348	-0.348	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.783	-0.861	9.318	-0.471	-0.471	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.023	0.001	9.158	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.034	-0.005	9.098	0.151	0.151	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.875	0.910	3.099	-0.457	0.238	0.028	-0.184	-0.539	0.000
219	A	218	PHE	0	0.057	0.033	5.004	0.012	0.079	-0.001	-0.002	-0.064	0.000
220	A	219	GLY	0	0.029	-0.002	7.392	0.554	0.554	0.000	0.000	0.000	0.000
221	A	220	TYR	0	-0.104	-0.064	2.748	-1.048	0.641	1.501	-0.822	-2.367	-0.012
222	A	221	GLU	-1	-0.842	-0.916	2.202	-2.185	-0.025	6.591	-2.814	-5.937	-0.002
223	A	222	ASN	0	0.039	0.055	3.849	0.774	0.889	0.016	0.561	-0.692	0.001
224	A	223	GLY	0	0.054	0.043	6.882	-0.538	-0.538	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.033	0.005	7.868	-0.479	-0.479	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.029	-0.029	11.279	0.014	0.014	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.777	-0.887	14.774	0.302	0.302	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.893	0.926	15.798	-0.275	-0.275	0.000	0.000	0.000	0.000
229	A	228	THR	0	0.020	0.021	11.005	-0.134	-0.134	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.086	0.040	12.551	0.157	0.157	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.032	-0.015	13.499	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.011	0.022	13.567	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	232	PHE	0	-0.084	-0.067	13.500	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	233	GLY	0	0.046	0.008	12.090	0.136	0.136	0.000	0.000	0.000	0.000
235	A	234	MET	0	0.009	0.043	5.717	-0.194	-0.194	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.015	-0.001	6.297	-0.664	-0.664	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.933	0.976	6.312	0.289	0.289	0.000	0.000	0.000	0.000
238	A	237	LEU	0	0.065	0.035	6.842	-0.313	-0.313	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.075	-0.038	8.408	0.095	0.095	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.777	-0.873	12.143	0.224	0.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)