FMO DATABASE

FMODB ID: 5J73Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2303827.450727
FMO2-HF: Nuclear repulsion	2223737.437742
FMO2-HF: Total energy	-80090.012985
FMO2-MP2: Total energy	-80319.433223

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.
-13.711	-9.521	2.817	-3.185	-3.82	-0.015

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 : 0.014 / q_NPA : 0.009

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	0.941	0.961	2.209	-10.591	-6.618	2.817	-3.152	-3.637	-0.015
4	A	3	ILE	0	0.031	0.028	4.508	1.366	1.583	0.000	-0.033	-0.183	0.000
5	A	4	SER	0	-0.070	-0.032	7.304	0.320	0.320	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.773	-0.914	9.849	-1.623	-1.623	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.892	0.959	12.833	0.922	0.922	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.016	-0.005	10.245	-0.263	-0.263	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.910	0.953	9.309	2.300	2.300	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.904	-0.956	14.176	-0.664	-0.664	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.017	0.016	17.040	0.072	0.072	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.022	-0.014	13.899	0.063	0.063	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.954	0.988	17.928	0.711	0.711	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.953	-0.979	20.002	-0.527	-0.527	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.003	0.004	19.883	0.054	0.054	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.010	-0.001	21.808	0.046	0.046	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.045	-0.034	23.219	0.081	0.081	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.026	0.010	25.893	0.044	0.044	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.020	0.003	26.510	0.033	0.033	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.017	0.006	27.175	0.028	0.028	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.051	0.027	28.912	0.029	0.029	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.024	-0.021	30.997	0.043	0.043	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.003	0.001	30.939	0.022	0.022	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.006	-0.005	32.939	0.019	0.019	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.009	0.014	34.740	0.023	0.023	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.004	-0.003	36.159	0.016	0.016	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.041	0.005	33.940	0.014	0.014	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.037	-0.023	38.025	0.013	0.013	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.070	-0.041	40.444	0.015	0.015	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.061	-0.006	39.872	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.021	-0.013	39.571	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.057	-0.008	43.174	0.007	0.007	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.822	0.886	42.394	0.175	0.175	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.850	0.936	38.822	0.208	0.208	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.015	-0.002	35.499	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.892	-0.931	34.213	-0.246	-0.246	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.006	-0.005	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.035	-0.005	27.956	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.006	-0.002	21.736	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.002	0.015	23.088	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.070	-0.060	18.435	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.034	0.029	14.784	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.968	-0.967	13.459	-1.062	-1.062	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.053	-0.034	9.122	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.019	0.009	10.524	-0.226	-0.226	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.018	0.014	9.654	0.038	0.038	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.087	0.023	11.693	0.116	0.116	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.031	0.023	13.990	0.038	0.038	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.840	0.902	13.054	0.594	0.594	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.060	0.042	15.943	0.018	0.018	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.016	0.012	18.050	0.036	0.036	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.086	-0.051	17.802	0.047	0.047	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.002	0.020	16.961	0.018	0.018	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.036	-0.004	20.989	0.024	0.024	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.945	0.960	24.432	0.306	0.306	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.847	-0.930	27.326	-0.189	-0.189	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.036	-0.019	25.341	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.913	-0.994	27.054	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.840	-0.894	30.153	-0.247	-0.247	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.049	-0.021	30.761	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.029	-0.018	28.225	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.009	-0.007	31.657	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.026	0.013	28.504	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.053	-0.019	28.333	0.024	0.024	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.998	0.999	23.334	0.335	0.335	0.000	0.000	0.000	0.000
66	A	65	MET	0	-0.021	0.002	25.756	0.026	0.026	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.027	-0.015	24.340	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.009	-0.014	21.608	0.017	0.017	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.020	-0.022	23.215	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.019	0.010	24.102	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.876	-0.943	21.877	-0.424	-0.424	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.056	-0.039	17.533	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.834	-0.888	18.739	-0.345	-0.345	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.022	0.007	18.141	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.073	-0.029	19.662	0.082	0.082	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.007	0.022	20.319	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.001	-0.004	22.204	0.058	0.058	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.020	0.005	23.685	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.005	-0.002	24.450	0.027	0.027	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.012	-0.016	27.195	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.080	0.041	30.463	0.013	0.013	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.001	-0.030	31.629	0.014	0.014	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.026	-0.023	34.572	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.024	0.019	31.947	0.010	0.010	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.016	0.011	34.146	0.009	0.009	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.879	0.937	36.586	0.174	0.174	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.920	0.990	38.317	0.187	0.187	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.008	0.001	35.044	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.004	-0.008	39.575	0.008	0.008	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.940	-0.948	42.079	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.042	-0.022	40.978	0.007	0.007	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.040	-0.010	41.852	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.048	-0.048	44.675	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.001	0.013	47.038	0.008	0.008	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.890	0.933	47.346	0.130	0.130	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.046	0.036	43.203	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.059	-0.012	41.803	0.008	0.008	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.854	-0.941	43.211	-0.127	-0.127	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.055	-0.034	41.144	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.056	0.010	35.300	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.047	0.019	37.888	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.107	-0.053	40.317	0.009	0.009	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.019	0.010	38.385	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.818	-0.887	42.667	-0.142	-0.142	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.882	-0.966	43.287	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.039	-0.012	42.976	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.021	-0.017	41.927	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.000	0.012	38.971	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.020	-0.020	38.164	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.000	0.010	38.873	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.030	0.003	35.696	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.861	0.932	34.319	0.203	0.203	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.879	-0.946	34.192	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.008	-0.005	33.142	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.027	-0.003	30.979	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.040	-0.023	30.367	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.015	0.010	31.645	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.008	0.002	28.508	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.041	-0.019	26.644	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.061	0.032	26.987	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.059	-0.054	29.028	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.006	0.011	19.510	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.018	-0.001	24.162	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.021	-0.006	25.435	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.023	0.018	25.556	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.010	-0.013	19.048	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.016	-0.012	22.995	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.894	-0.940	24.758	-0.366	-0.366	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.071	-0.047	23.587	0.012	0.012	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.046	-0.010	18.427	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.015	0.001	22.401	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.089	-0.045	18.137	0.004	0.004	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.916	0.952	24.127	0.325	0.325	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.032	-0.018	22.252	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.898	-0.924	25.909	-0.277	-0.277	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.016	-0.032	26.804	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.015	-0.004	27.822	0.028	0.028	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.027	-0.026	30.257	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	138	PRO	0	0.029	0.023	30.353	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.010	-0.015	28.711	0.020	0.020	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.014	0.001	30.349	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.025	0.016	28.887	0.015	0.015	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.019	-0.016	32.061	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.824	-0.909	30.441	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.092	-0.020	29.582	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.009	-0.001	24.843	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.018	-0.011	24.893	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.014	0.015	25.032	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.037	0.023	24.402	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.000	-0.026	19.900	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.036	0.012	20.832	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.930	-0.973	21.908	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.016	-0.008	20.181	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.039	-0.050	17.378	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.056	-0.026	17.401	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.910	-0.953	19.269	-0.277	-0.277	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.943	-0.972	14.684	-0.581	-0.581	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.083	-0.044	11.907	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.980	-0.959	15.319	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.939	-0.976	17.132	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.103	-0.059	12.284	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.007	-0.011	9.064	0.071	0.071	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.956	-0.954	7.504	-1.270	-1.270	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.798	-0.910	8.730	-1.139	-1.139	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.096	-0.040	6.171	-0.286	-0.286	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.023	0.026	9.989	0.115	0.115	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.047	-0.023	13.103	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	167	PHE	0	0.017	-0.004	15.233	0.165	0.165	0.000	0.000	0.000	0.000
169	A	168	VAL	0	0.034	0.001	17.347	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.881	-0.927	20.215	-0.444	-0.444	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.023	-0.041	23.244	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.022	0.010	26.423	0.025	0.025	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.009	0.007	29.181	0.007	0.007	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.915	0.944	32.572	0.225	0.225	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.018	0.016	35.462	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.889	-0.973	39.077	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.951	-0.941	41.415	-0.147	-0.147	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.894	-0.969	39.669	-0.171	-0.171	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.958	-0.987	39.285	-0.188	-0.188	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.907	-0.943	34.964	-0.227	-0.227	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.079	-0.039	32.135	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.012	-0.010	32.919	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.021	-0.008	26.924	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.042	-0.015	28.134	0.026	0.026	0.000	0.000	0.000	0.000
185	A	184	TYR	0	0.019	0.018	22.823	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.035	-0.010	22.852	0.045	0.045	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.008	0.017	18.344	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	187	MET	0	-0.024	0.006	17.343	0.051	0.051	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.028	-0.001	16.079	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.032	-0.015	12.942	0.090	0.090	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.980	0.994	14.383	0.439	0.439	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.041	0.008	11.807	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.015	-0.012	10.827	0.103	0.103	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.010	-0.024	11.892	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.052	0.038	9.000	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.009	-0.014	8.039	-0.163	-0.163	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.943	0.978	10.740	0.752	0.752	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.040	0.024	14.340	0.090	0.090	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.001	-0.029	9.966	0.031	0.031	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.971	-0.971	13.499	-0.668	-0.668	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.849	0.932	14.742	0.709	0.709	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.030	0.016	15.317	0.033	0.033	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.020	-0.001	17.391	0.060	0.060	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.009	-0.010	15.421	-0.095	-0.095	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.025	0.004	12.941	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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