FMO DATABASE

FMODB ID: 37NGL

Calculation Name: 1O0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O0W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0I6

Base Structure: X-ray

Registration Date: 2023-09-26

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2994598.168431
FMO2-HF: Nuclear repulsion	2899055.031073
FMO2-HF: Total energy	-95543.137358
FMO2-MP2: Total energy	-95823.176543

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1: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.
-234.229	-230.667	53.851	-25.91	-31.5	-0.199

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.913

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	1	MET	0	-0.010	-0.004	2.624	-23.611	-19.549	6.231	-3.561	-6.732	-0.020
4	A	2	ASN	0	0.008	0.014	3.451	11.412	11.817	0.021	0.214	-0.640	-0.001
5	A	3	GLU	-1	-0.873	-0.960	5.171	-23.316	-23.234	-0.001	-0.001	-0.079	0.000
6	A	4	SER	0	-0.054	-0.029	7.688	1.608	1.608	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.641	-0.761	2.657	-91.711	-83.567	1.023	-5.060	-4.107	-0.065
8	A	6	ARG	1	0.984	0.989	5.805	38.435	38.435	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.964	0.983	7.380	23.363	23.363	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.022	0.034	8.306	1.785	1.785	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.007	-0.005	6.011	1.364	1.364	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.908	-0.952	9.180	-22.178	-22.178	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.973	-1.007	12.180	-18.494	-18.494	0.000	0.000	0.000	0.000
14	A	12	PHE	0	0.036	0.018	12.108	1.297	1.297	0.000	0.000	0.000	0.000
15	A	13	GLN	0	-0.029	-0.020	11.662	2.470	2.470	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.911	0.963	15.278	16.302	16.302	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.978	-1.010	17.300	-15.626	-15.626	0.000	0.000	0.000	0.000
18	A	16	THR	0	-0.065	-0.032	16.815	0.989	0.989	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.039	-0.007	19.061	0.755	0.755	0.000	0.000	0.000	0.000
20	A	18	ILE	0	-0.039	-0.021	16.277	0.338	0.338	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.003	-0.010	15.686	-1.660	-1.660	0.000	0.000	0.000	0.000
22	A	20	PHE	0	-0.005	-0.013	11.678	0.222	0.222	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.835	0.927	13.704	17.457	17.457	0.000	0.000	0.000	0.000
24	A	22	ASN	0	0.002	-0.013	7.728	-3.690	-3.690	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.817	-0.913	8.102	-30.835	-30.835	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.844	-0.936	2.497	-95.818	-89.513	0.838	-3.754	-3.389	-0.049
27	A	25	LEU	0	-0.052	-0.017	5.383	-2.382	-2.382	0.000	0.000	0.000	0.000
28	A	26	LEU	0	0.021	0.026	8.173	0.693	0.693	0.000	0.000	0.000	0.000
29	A	27	PHE	0	0.004	-0.010	2.589	-10.030	-12.380	11.454	-2.604	-6.500	-0.030
30	A	28	ARG	1	0.886	0.941	4.398	46.319	46.469	-0.001	-0.003	-0.145	0.000
31	A	29	ALA	0	0.044	0.011	6.431	3.032	3.032	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.029	0.005	8.389	2.713	2.713	0.000	0.000	0.000	0.000
33	A	31	CYS	0	-0.073	-0.019	5.699	-0.556	-0.556	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.160	0.115	8.572	0.755	0.755	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.081	0.011	10.734	-2.182	-2.182	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.044	-0.031	12.646	-0.870	-0.870	0.000	0.000	0.000	0.000
37	A	35	TYR	0	-0.035	-0.057	4.887	2.804	2.804	0.000	0.000	0.000	0.000
38	A	36	ALA	0	0.023	0.014	7.993	-2.191	-2.191	0.000	0.000	0.000	0.000
39	A	37	ASN	0	0.038	0.018	9.032	-1.058	-1.058	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.884	-0.931	10.777	-24.179	-24.179	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.020	0.008	5.789	-1.948	-1.948	0.000	0.000	0.000	0.000
42	A	40	ASN	0	-0.083	-0.046	7.104	2.909	2.909	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.036	-0.020	9.259	1.663	1.663	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.063	-0.013	9.347	1.715	1.715	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.007	-0.011	9.587	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.722	0.836	1.709	65.982	48.043	29.429	-7.785	-3.705	-0.010
47	A	45	LYS	1	0.940	0.965	5.850	23.138	23.138	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.894	-0.949	2.489	-40.610	-39.235	1.606	-1.339	-1.642	-0.004
49	A	47	VAL	0	-0.062	-0.013	2.543	-13.187	-10.195	3.245	-1.973	-4.263	-0.020
50	A	48	GLU	-1	-0.939	-0.972	4.170	-29.190	-28.854	0.006	-0.044	-0.298	0.000
51	A	49	SER	0	-0.076	-0.056	6.473	-2.799	-2.799	0.000	0.000	0.000	0.000
52	A	50	ASN	0	-0.031	-0.010	9.600	-0.258	-0.258	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.788	-0.882	11.082	-19.741	-19.741	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.924	0.953	11.808	23.736	23.736	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.028	-0.001	9.609	0.876	0.876	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.883	-0.938	13.752	-16.132	-16.132	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.034	-0.007	16.369	1.161	1.161	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.045	-0.024	15.994	0.778	0.778	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.026	-0.010	17.495	0.731	0.731	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.845	-0.888	18.686	-12.520	-12.520	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.036	0.025	21.728	0.686	0.686	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.082	-0.042	19.450	0.512	0.512	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.001	0.006	22.453	0.580	0.580	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.912	-0.952	24.054	-10.413	-10.413	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.024	-0.004	26.197	0.534	0.534	0.000	0.000	0.000	0.000
66	A	64	PHE	0	0.020	0.009	25.414	0.420	0.420	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.002	-0.003	27.414	0.436	0.436	0.000	0.000	0.000	0.000
68	A	66	CYS	0	-0.047	-0.041	29.785	0.535	0.535	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.822	-0.879	30.321	-9.838	-9.838	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.011	0.007	29.736	0.383	0.383	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.039	-0.028	33.494	0.362	0.362	0.000	0.000	0.000	0.000
72	A	70	TYR	0	-0.048	-0.019	35.577	0.322	0.322	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.834	0.891	33.442	9.546	9.546	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.921	0.973	36.365	8.558	8.558	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.005	0.001	37.142	0.229	0.229	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.013	0.010	41.284	0.037	0.037	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.971	-0.990	43.364	-6.459	-6.459	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.034	-0.002	42.126	0.102	0.102	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.890	-0.937	44.221	-6.738	-6.738	0.000	0.000	0.000	0.000
80	A	78	VAL	0	0.026	-0.006	40.610	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	79	GLY	0	-0.027	-0.017	40.731	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.819	-0.923	41.113	-7.544	-7.544	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.012	0.001	37.675	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.006	0.001	36.299	-0.298	-0.298	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.831	0.934	35.957	7.626	7.626	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.022	-0.005	34.979	-0.213	-0.213	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.963	0.980	31.120	9.718	9.718	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.043	-0.028	31.352	-0.433	-0.433	0.000	0.000	0.000	0.000
89	A	87	ALA	0	-0.001	0.010	31.445	-0.241	-0.241	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.020	-0.018	30.613	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.012	-0.004	26.843	-0.322	-0.322	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.012	0.000	26.654	-0.390	-0.390	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.864	-0.952	24.435	-12.702	-12.702	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.927	-0.959	25.928	-10.123	-10.123	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.000	0.010	27.387	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.048	0.019	22.316	-0.291	-0.291	0.000	0.000	0.000	0.000
97	A	95	ALA	0	0.052	0.046	22.867	-0.651	-0.651	0.000	0.000	0.000	0.000
98	A	96	MET	0	-0.059	-0.017	23.921	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	97	VAL	0	-0.035	-0.028	22.728	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.016	-0.010	19.740	-0.607	-0.607	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.833	0.897	20.849	12.276	12.276	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.802	0.920	22.977	10.881	10.881	0.000	0.000	0.000	0.000
103	A	101	MET	0	-0.011	0.019	18.879	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.047	-0.033	19.561	-0.710	-0.710	0.000	0.000	0.000	0.000
105	A	103	LEU	0	0.044	0.008	14.821	-0.829	-0.829	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.053	0.027	15.406	-1.194	-1.194	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.831	0.944	15.303	17.951	17.951	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.015	-0.019	11.854	-0.627	-0.627	0.000	0.000	0.000	0.000
109	A	107	LEU	0	0.014	0.034	10.630	-2.341	-2.341	0.000	0.000	0.000	0.000
110	A	108	PHE	0	0.020	0.012	6.549	-1.027	-1.027	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.016	-0.011	9.541	0.498	0.498	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.040	0.020	11.984	-0.856	-0.856	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.935	0.945	12.739	23.386	23.386	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.029	-0.012	15.894	0.986	0.986	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.834	-0.914	15.846	-15.731	-15.731	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.841	-0.872	15.203	-18.527	-18.527	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.901	0.942	17.606	13.813	13.813	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.085	-0.060	20.735	0.766	0.766	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.091	0.048	21.595	0.361	0.361	0.000	0.000	0.000	0.000
120	A	118	GLY	0	-0.022	-0.006	18.600	0.185	0.185	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.750	0.817	12.892	20.372	20.372	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.935	-0.957	18.342	-13.692	-13.692	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.820	0.913	20.583	15.557	15.557	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.792	-0.892	21.105	-12.808	-12.808	0.000	0.000	0.000	0.000
125	A	123	SER	0	0.059	0.027	21.666	-0.307	-0.307	0.000	0.000	0.000	0.000
126	A	124	ILE	0	-0.016	0.008	15.986	-0.573	-0.573	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.051	-0.029	17.388	-0.938	-0.938	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.010	0.007	18.777	-0.419	-0.419	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.833	-0.909	17.034	-16.585	-16.585	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.052	-0.043	14.316	-0.968	-0.968	0.000	0.000	0.000	0.000
131	A	129	PHE	0	-0.019	-0.017	15.198	-0.786	-0.786	0.000	0.000	0.000	0.000
132	A	130	GLH	0	-0.024	-0.051	17.615	-0.316	-0.316	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.011	0.010	12.679	-0.310	-0.310	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.013	-0.014	13.417	-1.046	-1.046	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.010	0.013	14.560	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	134	ALA	0	0.034	0.023	15.000	0.335	0.335	0.000	0.000	0.000	0.000
137	A	135	ALA	0	-0.012	-0.001	11.500	-0.216	-0.216	0.000	0.000	0.000	0.000
138	A	136	ILE	0	0.034	0.011	13.159	0.005	0.005	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.039	-0.013	15.964	0.881	0.881	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.058	-0.036	12.932	0.514	0.514	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.770	-0.858	13.285	-21.844	-21.844	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.165	-0.125	15.052	1.998	1.998	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.027	0.037	18.579	0.903	0.903	0.000	0.000	0.000	0.000
144	A	142	TYR	0	0.004	-0.038	20.910	-0.290	-0.290	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.875	-0.950	23.398	-10.788	-10.788	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.876	0.963	19.707	14.466	14.466	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.024	0.016	19.775	0.023	0.023	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.864	0.939	22.601	10.904	10.904	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.914	-0.951	24.615	-12.597	-12.597	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.064	-0.038	19.922	0.153	0.153	0.000	0.000	0.000	0.000
151	A	149	PHE	0	0.021	0.008	19.825	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.894	-0.949	25.664	-9.873	-9.873	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.022	-0.003	28.905	0.122	0.122	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.856	-0.913	25.812	-11.913	-11.913	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.043	-0.009	24.987	0.231	0.231	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.829	-0.889	29.943	-9.107	-9.107	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.028	-0.005	32.939	0.320	0.320	0.000	0.000	0.000	0.000
158	A	156	TYR	0	-0.068	-0.079	27.818	0.434	0.434	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.046	0.017	31.312	0.218	0.218	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.985	-0.982	34.719	-8.102	-8.102	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.718	0.858	36.390	8.346	8.346	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.044	0.025	33.298	0.213	0.213	0.000	0.000	0.000	0.000
163	A	161	MET	0	-0.056	-0.012	37.765	0.255	0.255	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.897	0.944	40.040	7.747	7.747	0.000	0.000	0.000	0.000
165	A	163	GLY	0	-0.013	0.003	41.365	0.176	0.176	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.871	-0.932	40.443	-7.579	-7.579	0.000	0.000	0.000	0.000
167	A	165	MET	0	0.008	-0.002	39.030	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	166	LEU	0	0.006	0.016	31.986	0.032	0.032	0.000	0.000	0.000	0.000
169	A	167	PHE	0	0.052	0.027	32.952	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.803	-0.884	30.673	-10.166	-10.166	0.000	0.000	0.000	0.000
171	A	169	TYR	0	-0.008	-0.039	32.698	0.077	0.077	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.847	0.906	33.700	9.335	9.335	0.000	0.000	0.000	0.000
173	A	171	THR	0	-0.041	-0.039	31.547	0.216	0.216	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.066	0.047	34.645	0.142	0.142	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.021	-0.004	37.406	0.225	0.225	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.026	-0.025	35.393	0.366	0.366	0.000	0.000	0.000	0.000
177	A	175	GLU	-1	-0.942	-0.959	37.616	-8.275	-8.275	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.023	0.013	39.522	0.169	0.169	0.000	0.000	0.000	0.000
179	A	177	VAL	0	0.021	0.002	42.472	0.209	0.209	0.000	0.000	0.000	0.000
180	A	178	GLN	0	-0.017	-0.005	41.066	0.323	0.323	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.036	-0.018	42.592	0.162	0.162	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.949	-0.987	44.894	-6.502	-6.502	0.000	0.000	0.000	0.000
183	A	181	HIS	0	-0.076	-0.041	47.007	0.220	0.220	0.000	0.000	0.000	0.000
184	A	182	LYS	1	0.840	0.938	45.667	6.632	6.632	0.000	0.000	0.000	0.000
185	A	183	VAL	0	0.014	0.014	44.662	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	184	PRO	0	-0.013	-0.010	40.371	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	185	PRO	0	-0.019	0.004	40.077	0.140	0.140	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.886	-0.939	41.230	-7.008	-7.008	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.018	-0.007	38.705	0.066	0.066	0.000	0.000	0.000	0.000
190	A	188	ILE	0	0.015	0.000	41.653	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.049	-0.019	40.504	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	190	VAL	0	-0.010	-0.006	43.239	0.086	0.086	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.884	0.932	45.681	6.678	6.678	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.049	-0.023	42.561	-0.203	-0.203	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.832	-0.931	44.612	-6.535	-6.535	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.888	0.943	42.570	7.276	7.276	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.001	0.020	45.386	0.193	0.193	0.000	0.000	0.000	0.000
198	A	196	ASP	-1	-0.838	-0.923	43.404	-7.258	-7.258	0.000	0.000	0.000	0.000
199	A	197	GLY	0	-0.003	0.003	43.236	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.896	-0.939	38.303	-8.411	-8.411	0.000	0.000	0.000	0.000
201	A	199	ARG	1	0.873	0.926	39.631	8.021	8.021	0.000	0.000	0.000	0.000
202	A	200	ILE	0	0.004	0.006	40.025	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	201	PHE	0	-0.057	-0.014	38.052	0.178	0.178	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.002	-0.005	41.786	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	203	VAL	0	0.000	-0.009	39.991	0.033	0.033	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.853	-0.915	43.347	-6.470	-6.470	0.000	0.000	0.000	0.000
207	A	205	VAL	0	0.018	0.013	42.076	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.838	0.904	44.406	6.799	6.799	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.109	0.057	45.590	-0.171	-0.171	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.014	-0.003	47.758	0.136	0.136	0.000	0.000	0.000	0.000
211	A	209	GLY	0	0.004	0.001	49.211	0.165	0.165	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.905	0.947	50.897	5.965	5.965	0.000	0.000	0.000	0.000
213	A	211	THR	0	0.005	0.006	48.817	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	212	ILE	0	-0.027	0.003	46.993	0.139	0.139	0.000	0.000	0.000	0.000
215	A	213	ALA	0	0.040	0.019	45.768	0.103	0.103	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.009	-0.009	46.116	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	215	GLY	0	0.043	0.034	42.684	0.036	0.036	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.857	0.919	42.693	6.826	6.826	0.000	0.000	0.000	0.000
219	A	217	GLY	0	0.078	0.037	38.575	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.837	0.884	34.068	9.285	9.285	0.000	0.000	0.000	0.000
221	A	219	THR	0	0.005	0.009	32.651	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.960	0.976	35.649	8.677	8.677	0.000	0.000	0.000	0.000
223	A	221	LYS	1	1.006	0.990	27.650	11.358	11.358	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.766	-0.854	34.154	-9.027	-9.027	0.000	0.000	0.000	0.000
225	A	223	ALA	0	0.025	0.021	35.398	0.138	0.138	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.898	-0.951	35.878	-8.727	-8.727	0.000	0.000	0.000	0.000
227	A	225	LYS	1	0.922	0.964	29.882	10.458	10.458	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.734	-0.851	36.580	-7.796	-7.796	0.000	0.000	0.000	0.000
229	A	227	ALA	0	-0.022	-0.015	39.676	0.183	0.183	0.000	0.000	0.000	0.000
230	A	228	ALA	0	-0.034	-0.021	38.203	0.161	0.161	0.000	0.000	0.000	0.000
231	A	229	ARG	1	0.825	0.911	39.201	7.780	7.780	0.000	0.000	0.000	0.000
232	A	230	ILE	0	-0.005	0.000	40.720	0.164	0.164	0.000	0.000	0.000	0.000
233	A	231	ALA	0	-0.023	-0.024	43.525	0.172	0.172	0.000	0.000	0.000	0.000
234	A	232	TYR	0	0.008	0.002	40.887	0.116	0.116	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.857	-0.934	43.039	-7.298	-7.298	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.802	0.907	45.511	6.479	6.479	0.000	0.000	0.000	0.000
237	A	235	LEU	0	-0.075	-0.043	45.375	0.138	0.138	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.032	0.010	43.667	0.152	0.152	0.000	0.000	0.000	0.000

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