FMO DATABASE

FMODB ID: L7LR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2996013.025572
FMO2-HF: Nuclear repulsion	2900468.084254
FMO2-HF: Total energy	-95544.941318
FMO2-MP2: Total energy	-95824.902296

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.
-243.619	-230.469	36.473	-20.05	-29.572	-0.208

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 : 0.807 / q_NPA : 0.885

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	-0.019	0.002	2.138	-11.446	-6.999	3.968	-2.761	-5.654	0.004
4	A	2	ASN	0	-0.004	0.013	3.389	15.010	14.824	0.067	0.759	-0.640	0.000
5	A	3	GLU	-1	-0.806	-0.915	5.412	-23.547	-23.547	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.043	-0.026	7.526	1.150	1.150	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.658	-0.779	2.044	-95.869	-92.718	4.199	-3.720	-3.629	-0.060
8	A	6	ARG	1	0.873	0.917	5.868	39.202	39.202	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.894	0.938	7.000	24.063	24.063	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.038	0.035	8.194	1.661	1.661	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.001	-0.006	5.141	1.303	1.303	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.937	-0.961	8.458	-21.661	-21.661	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.917	-0.957	11.467	-18.944	-18.944	0.000	0.000	0.000	0.000
14	A	12	PHE	0	0.033	0.010	11.341	1.377	1.377	0.000	0.000	0.000	0.000
15	A	13	GLN	0	-0.024	-0.007	10.811	2.337	2.337	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.903	0.963	14.391	17.033	17.033	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.921	-0.980	16.562	-16.203	-16.203	0.000	0.000	0.000	0.000
18	A	16	THR	0	-0.050	-0.029	15.931	1.013	1.013	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.033	-0.002	18.214	0.778	0.778	0.000	0.000	0.000	0.000
20	A	18	ILE	0	-0.035	-0.016	15.773	0.340	0.340	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.013	-0.013	14.969	-1.810	-1.810	0.000	0.000	0.000	0.000
22	A	20	PHE	0	0.013	0.000	11.059	0.176	0.176	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.794	0.907	13.081	18.241	18.241	0.000	0.000	0.000	0.000
24	A	22	ASN	0	0.006	-0.013	7.671	-3.892	-3.892	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.731	-0.871	7.257	-34.846	-34.846	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.801	-0.890	1.698	-115.421	-116.883	13.834	-7.005	-5.367	-0.088
27	A	25	LEU	0	-0.023	-0.007	4.730	-2.504	-2.388	-0.001	-0.004	-0.110	0.000
28	A	26	LEU	0	0.029	0.028	7.652	0.883	0.883	0.000	0.000	0.000	0.000
29	A	27	PHE	0	0.027	-0.001	2.815	-12.375	-10.903	8.269	-3.073	-6.668	-0.039
30	A	28	ARG	1	0.786	0.890	3.841	50.730	50.965	-0.001	-0.016	-0.219	0.000
31	A	29	ALA	0	0.046	0.011	6.431	3.364	3.364	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.030	0.001	7.907	2.897	2.897	0.000	0.000	0.000	0.000
33	A	31	CYS	0	-0.090	-0.028	5.716	-0.620	-0.620	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.159	0.112	8.533	0.677	0.677	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.084	0.016	11.064	-2.070	-2.070	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.060	-0.039	12.722	-0.752	-0.752	0.000	0.000	0.000	0.000
37	A	35	TYR	0	-0.040	-0.048	4.737	3.371	3.446	-0.001	-0.001	-0.073	0.000
38	A	36	ALA	0	0.029	0.017	8.037	-2.046	-2.046	0.000	0.000	0.000	0.000
39	A	37	ASN	0	0.018	0.006	9.100	-1.142	-1.142	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.812	-0.879	10.458	-24.706	-24.706	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.011	-0.001	5.800	-2.378	-2.378	0.000	0.000	0.000	0.000
42	A	40	ASN	0	-0.040	-0.013	7.219	2.127	2.127	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.052	-0.027	9.028	1.640	1.640	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.057	-0.011	9.505	1.662	1.662	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.006	-0.009	9.724	0.047	0.047	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.712	0.814	2.046	60.274	61.446	1.441	-0.868	-1.745	-0.005
47	A	45	LYS	1	0.936	0.962	5.760	22.799	22.799	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.915	-0.956	2.389	-41.184	-39.973	2.119	-1.595	-1.735	-0.004
49	A	47	VAL	0	-0.051	-0.009	2.550	-12.657	-9.957	2.572	-1.714	-3.558	-0.016
50	A	48	GLU	-1	-0.864	-0.938	4.061	-25.174	-24.955	0.007	-0.052	-0.174	0.000
51	A	49	SER	0	-0.075	-0.073	6.494	-3.518	-3.518	0.000	0.000	0.000	0.000
52	A	50	ASN	0	-0.002	0.005	9.812	-0.610	-0.610	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.777	-0.854	11.230	-20.367	-20.367	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.895	0.941	10.436	26.468	26.468	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.045	-0.011	9.341	0.928	0.928	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.873	-0.937	13.606	-16.776	-16.776	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.021	-0.003	16.348	1.176	1.176	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.040	-0.021	15.835	0.799	0.799	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.013	-0.009	17.315	0.743	0.743	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.841	-0.883	18.487	-12.712	-12.712	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.018	0.015	21.531	0.729	0.729	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.077	-0.041	19.144	0.539	0.539	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.008	0.014	22.219	0.592	0.592	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.831	-0.896	23.829	-10.353	-10.353	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.015	0.000	25.732	0.556	0.556	0.000	0.000	0.000	0.000
66	A	64	PHE	0	0.008	0.003	25.106	0.418	0.418	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.003	0.001	27.086	0.438	0.438	0.000	0.000	0.000	0.000
68	A	66	CYS	0	-0.046	-0.038	29.535	0.537	0.537	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.820	-0.862	29.919	-10.057	-10.057	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.008	0.003	29.330	0.387	0.387	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.038	-0.021	33.167	0.365	0.365	0.000	0.000	0.000	0.000
72	A	70	TYR	0	-0.054	-0.024	35.261	0.336	0.336	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.833	0.889	32.685	9.771	9.771	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.814	0.910	35.931	8.831	8.831	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.012	-0.005	37.093	0.237	0.237	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.021	0.013	40.994	0.040	0.040	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.975	-0.987	43.036	-6.571	-6.571	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.043	-0.009	41.878	0.104	0.104	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.885	-0.934	43.977	-6.755	-6.755	0.000	0.000	0.000	0.000
80	A	78	VAL	0	0.025	-0.009	40.351	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	79	GLY	0	-0.021	-0.013	40.564	-0.201	-0.201	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.798	-0.896	41.009	-7.687	-7.687	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.016	0.002	37.491	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.016	0.005	36.164	-0.301	-0.301	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.785	0.887	35.873	7.671	7.671	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.014	-0.009	34.881	-0.227	-0.227	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.874	0.922	30.832	9.982	9.982	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.050	-0.038	31.264	-0.428	-0.428	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.003	0.010	31.445	-0.248	-0.248	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.025	-0.015	30.553	-0.216	-0.216	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.012	-0.008	26.837	-0.343	-0.343	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.012	0.000	26.657	-0.403	-0.403	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.862	-0.955	24.132	-12.911	-12.911	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.931	-0.959	25.587	-10.259	-10.259	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.004	0.006	27.342	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.044	0.022	22.210	-0.314	-0.314	0.000	0.000	0.000	0.000
97	A	95	ALA	0	0.045	0.048	22.496	-0.677	-0.677	0.000	0.000	0.000	0.000
98	A	96	MET	0	-0.047	-0.012	23.524	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	97	VAL	0	-0.035	-0.027	22.215	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.007	-0.022	19.310	-0.629	-0.629	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.769	0.836	20.366	12.393	12.393	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.770	0.891	22.572	10.981	10.981	0.000	0.000	0.000	0.000
103	A	101	MET	0	-0.022	0.009	18.097	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.058	-0.042	18.989	-0.806	-0.806	0.000	0.000	0.000	0.000
105	A	103	LEU	0	0.056	0.017	14.113	-0.818	-0.818	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.060	0.032	15.066	-1.238	-1.238	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.748	0.883	15.114	18.348	18.348	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.021	-0.022	11.426	-0.633	-0.633	0.000	0.000	0.000	0.000
109	A	107	LEU	0	0.012	0.039	10.350	-2.491	-2.491	0.000	0.000	0.000	0.000
110	A	108	PHE	0	0.018	0.004	6.283	-0.924	-0.924	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.026	0.002	9.740	0.442	0.442	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.023	0.008	11.997	-0.798	-0.798	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.859	0.894	11.119	25.297	25.297	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.018	-0.006	15.610	0.953	0.953	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.808	-0.885	15.924	-15.725	-15.725	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.819	-0.863	15.110	-19.022	-19.022	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.902	0.941	17.719	13.759	13.759	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.085	-0.059	20.786	0.778	0.778	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.081	0.041	21.787	0.372	0.372	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.000	0.007	18.880	0.161	0.161	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.718	0.808	12.848	20.831	20.831	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.933	-0.963	18.445	-13.905	-13.905	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.811	0.890	20.592	15.639	15.639	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.747	-0.843	21.032	-13.030	-13.030	0.000	0.000	0.000	0.000
125	A	123	SER	0	0.069	0.032	21.287	-0.302	-0.302	0.000	0.000	0.000	0.000
126	A	124	ILE	0	-0.026	0.009	16.017	-0.584	-0.584	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.051	-0.026	17.186	-1.017	-1.017	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.011	0.008	18.399	-0.464	-0.464	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.847	-0.923	17.357	-16.659	-16.659	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.058	-0.044	13.906	-1.052	-1.052	0.000	0.000	0.000	0.000
131	A	129	PHE	0	-0.015	-0.008	15.037	-0.832	-0.832	0.000	0.000	0.000	0.000
132	A	130	GLH	0	-0.012	-0.051	17.511	-0.229	-0.229	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.008	0.008	12.666	-0.316	-0.316	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.008	-0.013	13.057	-1.127	-1.127	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.012	0.014	14.375	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	134	ALA	0	0.043	0.022	14.518	0.350	0.350	0.000	0.000	0.000	0.000
137	A	135	ALA	0	-0.017	-0.004	11.029	-0.249	-0.249	0.000	0.000	0.000	0.000
138	A	136	ILE	0	0.030	0.011	12.743	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.030	-0.004	15.488	0.907	0.907	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.053	-0.037	12.823	0.574	0.574	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.771	-0.858	12.611	-22.370	-22.370	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.139	-0.117	14.400	1.915	1.915	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.023	0.038	17.938	0.949	0.949	0.000	0.000	0.000	0.000
144	A	142	TYR	0	-0.009	-0.057	20.311	-0.350	-0.350	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.827	-0.907	22.874	-11.073	-11.073	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.842	0.922	19.193	14.622	14.622	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.016	0.014	18.981	0.036	0.036	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.814	0.901	22.168	11.235	11.235	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.894	-0.921	24.098	-13.003	-13.003	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.047	-0.028	19.557	0.166	0.166	0.000	0.000	0.000	0.000
151	A	149	PHE	0	0.015	-0.003	19.473	0.008	0.008	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.877	-0.939	25.359	-10.129	-10.129	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.021	-0.002	28.568	0.154	0.154	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.828	-0.908	25.727	-11.587	-11.587	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.057	0.003	24.668	0.232	0.232	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.753	-0.851	29.713	-9.050	-9.050	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.076	-0.029	32.529	0.338	0.338	0.000	0.000	0.000	0.000
158	A	156	TYR	0	0.004	-0.029	27.545	0.386	0.386	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.055	0.020	31.056	0.225	0.225	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.885	-0.927	34.561	-7.954	-7.954	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.707	0.853	36.003	8.432	8.432	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.044	0.025	32.983	0.220	0.220	0.000	0.000	0.000	0.000
163	A	161	MET	0	-0.039	0.002	37.557	0.266	0.266	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.841	0.913	39.915	8.046	8.046	0.000	0.000	0.000	0.000
165	A	163	GLY	0	-0.010	0.005	41.168	0.179	0.179	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.840	-0.909	40.052	-7.649	-7.649	0.000	0.000	0.000	0.000
167	A	165	MET	0	0.016	0.002	38.565	-0.160	-0.160	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.001	0.018	31.655	0.027	0.027	0.000	0.000	0.000	0.000
169	A	167	PHE	0	0.050	0.028	32.509	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.757	-0.856	30.335	-10.324	-10.324	0.000	0.000	0.000	0.000
171	A	169	TYR	0	-0.013	-0.041	32.242	0.080	0.080	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.849	0.906	33.293	9.356	9.356	0.000	0.000	0.000	0.000
173	A	171	THR	0	-0.036	-0.035	31.231	0.219	0.219	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.053	0.041	34.270	0.153	0.153	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.009	-0.001	37.055	0.229	0.229	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.036	-0.028	35.042	0.331	0.331	0.000	0.000	0.000	0.000
177	A	175	GLU	-1	-0.934	-0.953	37.109	-8.343	-8.343	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.033	0.023	39.263	0.179	0.179	0.000	0.000	0.000	0.000
179	A	177	VAL	0	0.015	0.000	42.135	0.214	0.214	0.000	0.000	0.000	0.000
180	A	178	GLN	0	-0.018	0.002	40.695	0.294	0.294	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.010	-0.015	42.384	0.163	0.163	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.892	-0.953	44.700	-6.515	-6.515	0.000	0.000	0.000	0.000
183	A	181	HIS	0	-0.090	-0.048	46.733	0.222	0.222	0.000	0.000	0.000	0.000
184	A	182	LYS	1	0.785	0.897	45.429	6.692	6.692	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.012	0.001	44.378	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.001	0.001	40.031	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	185	PRO	0	-0.007	0.005	39.568	0.144	0.144	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.890	-0.944	40.768	-7.055	-7.055	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.025	-0.008	38.035	0.037	0.037	0.000	0.000	0.000	0.000
190	A	188	ILE	0	-0.002	-0.004	41.058	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.033	-0.013	39.643	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	190	VAL	0	-0.007	-0.007	42.505	0.090	0.090	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.899	0.943	44.894	6.736	6.736	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.042	-0.015	41.586	-0.220	-0.220	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.789	-0.884	43.860	-6.602	-6.602	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.874	0.921	41.699	7.428	7.428	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.007	0.012	44.905	0.189	0.189	0.000	0.000	0.000	0.000
198	A	196	ASP	-1	-0.849	-0.926	43.211	-7.311	-7.311	0.000	0.000	0.000	0.000
199	A	197	GLY	0	0.008	0.013	42.802	-0.068	-0.068	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.843	-0.908	37.865	-8.646	-8.646	0.000	0.000	0.000	0.000
201	A	199	ARG	1	0.842	0.905	39.006	8.049	8.049	0.000	0.000	0.000	0.000
202	A	200	ILE	0	-0.010	-0.005	39.409	-0.150	-0.150	0.000	0.000	0.000	0.000
203	A	201	PHE	0	-0.040	-0.008	37.181	0.184	0.184	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.005	-0.004	40.951	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.003	-0.009	39.233	0.030	0.030	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.826	-0.873	42.633	-6.524	-6.524	0.000	0.000	0.000	0.000
207	A	205	VAL	0	0.015	0.008	41.458	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.819	0.894	43.828	6.843	6.843	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.107	0.055	45.102	-0.169	-0.169	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.005	-0.001	47.308	0.153	0.153	0.000	0.000	0.000	0.000
211	A	209	GLY	0	0.018	0.009	48.733	0.180	0.180	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.865	0.935	50.394	6.084	6.084	0.000	0.000	0.000	0.000
213	A	211	THR	0	0.001	-0.017	48.170	-0.132	-0.132	0.000	0.000	0.000	0.000
214	A	212	ILE	0	-0.019	0.004	46.521	0.135	0.135	0.000	0.000	0.000	0.000
215	A	213	ALA	0	0.040	0.023	45.165	0.103	0.103	0.000	0.000	0.000	0.000
216	A	214	THR	0	0.000	-0.010	45.439	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	215	GLY	0	0.044	0.035	41.991	0.032	0.032	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.803	0.879	41.899	6.906	6.906	0.000	0.000	0.000	0.000
219	A	217	GLY	0	0.066	0.030	37.844	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.787	0.857	33.503	9.419	9.419	0.000	0.000	0.000	0.000
221	A	219	THR	0	0.012	0.006	31.908	-0.079	-0.079	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.901	0.935	34.985	8.820	8.820	0.000	0.000	0.000	0.000
223	A	221	LYS	1	0.995	0.989	26.983	11.555	11.555	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.747	-0.838	33.415	-9.133	-9.133	0.000	0.000	0.000	0.000
225	A	223	ALA	0	0.029	0.021	34.641	0.144	0.144	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.854	-0.909	34.987	-8.857	-8.857	0.000	0.000	0.000	0.000
227	A	225	LYS	1	0.835	0.922	29.241	10.679	10.679	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.695	-0.822	35.942	-7.962	-7.962	0.000	0.000	0.000	0.000
229	A	227	ALA	0	-0.029	-0.019	39.008	0.186	0.186	0.000	0.000	0.000	0.000
230	A	228	ALA	0	-0.038	-0.025	37.666	0.163	0.163	0.000	0.000	0.000	0.000
231	A	229	ARG	1	0.764	0.863	38.537	7.893	7.893	0.000	0.000	0.000	0.000
232	A	230	ILE	0	0.018	0.012	40.164	0.161	0.161	0.000	0.000	0.000	0.000
233	A	231	ALA	0	-0.026	-0.025	43.015	0.177	0.177	0.000	0.000	0.000	0.000
234	A	232	TYR	0	-0.001	-0.002	40.265	0.134	0.134	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.843	-0.922	42.300	-7.413	-7.413	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.801	0.903	45.037	6.541	6.541	0.000	0.000	0.000	0.000
237	A	235	LEU	0	-0.066	-0.039	44.910	0.134	0.134	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.029	0.012	43.300	0.151	0.151	0.000	0.000	0.000	0.000

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