FMO DATABASE

FMODB ID: YV3Q2

Calculation Name: 1XKR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X006

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2304698.658292
FMO2-HF: Nuclear repulsion	2224607.517149
FMO2-HF: Total energy	-80091.141143
FMO2-MP2: Total energy	-80320.513207

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.
-17.674	-15.43	6.969	-4.486	-4.727	-0.029

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 : 0.001 / q_NPA : -0.002

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	LYS	1	0.943	0.964	1.938	-13.177	-11.198	6.968	-4.432	-4.515	-0.029
4	A	3	ILE	0	0.021	0.024	4.234	1.708	1.973	0.001	-0.054	-0.212	0.000
5	A	4	SER	0	-0.067	-0.052	7.077	0.461	0.461	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.759	-0.891	9.760	-1.727	-1.727	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.871	0.933	12.756	1.042	1.042	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.043	0.034	10.302	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.877	0.924	9.669	2.135	2.135	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.829	-0.910	13.997	-0.678	-0.678	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.009	0.009	16.803	0.082	0.082	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.005	-0.004	13.676	0.066	0.066	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.885	0.938	17.715	0.763	0.763	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.965	-0.977	19.832	-0.543	-0.543	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.001	0.001	19.756	0.057	0.057	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.013	0.001	21.611	0.050	0.050	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.062	-0.049	23.032	0.091	0.091	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.001	0.018	25.688	0.047	0.047	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.035	0.020	26.302	0.038	0.038	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.016	0.007	26.973	0.030	0.030	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.052	0.028	28.742	0.031	0.031	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.084	-0.056	30.536	0.046	0.046	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.020	0.012	30.736	0.024	0.024	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.011	-0.008	32.763	0.021	0.021	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.001	0.012	34.583	0.024	0.024	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.003	-0.003	35.957	0.017	0.017	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.034	0.002	33.800	0.015	0.015	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.027	-0.013	37.875	0.015	0.015	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.060	-0.038	40.295	0.017	0.017	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.067	-0.013	39.949	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.011	-0.012	39.337	0.009	0.009	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.075	-0.018	43.047	0.011	0.011	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.829	0.897	42.156	0.173	0.173	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.774	0.893	39.561	0.208	0.208	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.002	-0.010	35.482	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.845	-0.901	34.019	-0.245	-0.245	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.021	-0.017	28.961	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.027	-0.003	27.818	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.008	-0.001	21.655	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.005	0.009	23.438	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.068	-0.048	18.360	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.019	0.024	14.702	0.024	0.024	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.944	-0.956	13.401	-1.060	-1.060	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.047	-0.032	9.024	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.013	0.009	10.511	-0.192	-0.192	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.013	0.009	9.640	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.076	0.020	11.617	0.136	0.136	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.021	0.021	13.710	0.058	0.058	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.821	0.893	12.795	0.556	0.556	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.064	0.042	15.867	0.026	0.026	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.016	0.012	17.989	0.041	0.041	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.068	-0.041	17.503	0.049	0.049	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.006	0.015	16.822	0.024	0.024	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.032	0.000	20.948	0.023	0.023	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.946	0.961	24.384	0.319	0.319	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.832	-0.920	27.282	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.029	-0.016	25.166	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.916	-0.994	26.983	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.820	-0.869	30.089	-0.246	-0.246	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.049	-0.023	30.691	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.025	-0.017	28.134	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.002	-0.003	31.607	0.011	0.011	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.028	0.016	28.526	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.052	-0.028	28.357	0.024	0.024	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.930	0.969	23.029	0.391	0.391	0.000	0.000	0.000	0.000
66	A	65	MET	0	-0.004	0.006	25.759	0.027	0.027	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.002	-0.003	24.350	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.036	-0.024	21.670	0.020	0.020	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.038	-0.042	23.211	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.030	0.015	24.093	0.008	0.008	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.883	-0.951	21.763	-0.534	-0.534	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.069	-0.051	17.589	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.806	-0.856	18.723	-0.422	-0.422	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.029	0.010	18.136	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.044	-0.017	19.666	0.089	0.089	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.007	0.013	20.329	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.008	-0.005	22.090	0.063	0.063	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.025	0.007	23.706	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.000	-0.005	24.308	0.029	0.029	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.004	-0.004	27.149	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.070	0.034	30.422	0.013	0.013	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.018	-0.056	31.584	0.012	0.012	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.032	-0.026	34.597	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.017	0.013	31.694	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.016	0.012	34.060	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.856	0.920	36.547	0.172	0.172	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.849	0.927	38.456	0.185	0.185	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.029	0.014	35.002	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.000	-0.007	39.511	0.008	0.008	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.924	-0.927	42.044	-0.151	-0.151	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.036	-0.016	40.825	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.050	-0.014	41.809	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.049	-0.048	44.644	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.004	0.011	47.008	0.008	0.008	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.753	0.832	47.303	0.135	0.135	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.057	0.045	43.319	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.007	0.015	41.713	0.009	0.009	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.810	-0.900	43.161	-0.129	-0.129	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.031	-0.010	41.079	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.069	0.023	35.372	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.043	0.017	37.653	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.095	-0.050	40.244	0.008	0.008	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.017	0.015	38.540	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.784	-0.876	42.676	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.889	-0.956	43.306	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.043	-0.003	42.993	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.016	-0.027	41.867	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.003	0.008	38.989	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.027	-0.032	38.181	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.002	0.008	38.889	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.013	0.000	35.663	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.859	0.931	34.303	0.229	0.229	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.854	-0.920	34.207	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.022	0.002	33.252	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.020	0.000	30.971	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.061	-0.044	30.383	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.018	0.006	31.658	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	117	MET	0	0.001	0.009	28.249	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.035	-0.018	26.667	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.063	0.032	27.000	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.051	-0.052	29.038	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.005	0.007	19.289	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.022	0.000	23.996	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.012	0.002	25.444	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.000	0.007	25.395	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.009	-0.015	18.730	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.010	-0.007	22.718	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.893	-0.945	24.760	-0.423	-0.423	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.058	-0.040	23.220	0.013	0.013	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.044	-0.009	18.153	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.007	0.009	22.102	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.088	-0.038	17.983	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.911	0.951	24.121	0.410	0.410	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.029	-0.020	22.172	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.895	-0.918	25.904	-0.329	-0.329	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.002	-0.017	26.801	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.042	-0.020	27.958	0.034	0.034	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.016	-0.027	30.257	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	138	PRO	0	0.031	0.029	30.363	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.018	-0.020	28.174	0.016	0.016	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.022	-0.001	30.363	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.027	0.012	28.865	0.015	0.015	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.022	-0.018	32.080	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.829	-0.910	30.538	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.098	-0.020	29.467	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.011	0.002	24.874	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.013	-0.020	24.802	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.007	0.009	24.944	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.037	0.021	24.520	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.016	-0.014	19.904	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.038	0.013	20.851	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.927	-0.968	21.921	-0.257	-0.257	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.016	-0.009	20.230	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.040	-0.054	17.392	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.054	-0.025	17.409	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.812	-0.894	19.270	-0.422	-0.422	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.865	-0.921	14.689	-0.662	-0.662	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.082	-0.036	11.756	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.975	-0.962	15.319	-0.192	-0.192	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.951	-0.971	17.038	-0.145	-0.145	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.088	-0.068	11.970	-0.098	-0.098	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.002	-0.010	8.862	0.077	0.077	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.933	-0.942	7.445	-1.672	-1.672	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.772	-0.903	8.717	-1.256	-1.256	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.119	-0.052	5.827	-1.218	-1.218	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.014	0.020	10.009	0.100	0.100	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.047	-0.021	13.078	-0.198	-0.198	0.000	0.000	0.000	0.000
168	A	167	PHE	0	0.019	-0.006	15.089	0.173	0.173	0.000	0.000	0.000	0.000
169	A	168	VAL	0	0.030	0.003	17.259	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.845	-0.908	20.123	-0.426	-0.426	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.050	-0.045	23.182	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.005	-0.004	26.333	0.027	0.027	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.020	0.010	29.105	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.870	0.917	32.484	0.228	0.228	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.042	0.029	35.379	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.860	-0.936	38.990	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.897	-0.922	41.329	-0.155	-0.155	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.860	-0.949	39.531	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.947	-0.978	39.508	-0.181	-0.181	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.891	-0.938	35.024	-0.220	-0.220	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.073	-0.035	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.013	-0.005	32.890	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.023	-0.005	26.964	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.027	-0.013	28.078	0.024	0.024	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.035	-0.014	22.615	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.033	-0.007	22.776	0.043	0.043	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.018	0.005	18.299	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	187	MET	0	-0.025	0.006	17.332	0.037	0.037	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.033	-0.001	16.089	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.034	-0.013	12.865	0.091	0.091	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.864	0.910	14.384	0.533	0.533	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.034	0.003	11.813	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.014	-0.014	10.812	0.127	0.127	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.034	-0.032	11.873	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.061	0.043	9.111	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.017	-0.019	7.999	-0.179	-0.179	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.944	0.984	10.730	0.937	0.937	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.032	0.020	14.327	0.104	0.104	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.002	-0.033	9.636	0.052	0.052	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.961	-0.968	13.193	-0.865	-0.865	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.842	0.919	14.817	0.846	0.846	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.028	0.016	15.026	0.045	0.045	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.015	0.009	17.089	0.077	0.077	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.009	-0.010	15.322	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.022	0.010	12.868	0.003	0.003	0.000	0.000	0.000	0.000

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