FMO DATABASE

FMODB ID: VQM21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2309110.836523
FMO2-HF: Nuclear repulsion	2229019.325994
FMO2-HF: Total energy	-80091.510529
FMO2-MP2: Total energy	-80320.831279

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.
-17.59	-16.556	8.632	-4.786	-4.881	-0.035

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 : 0.005 / 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	0.910	0.959	1.870	-13.443	-12.759	8.629	-4.706	-4.608	-0.035
4	A	3	ILE	0	0.043	0.037	3.956	2.296	2.646	0.003	-0.080	-0.273	0.000
5	A	4	SER	0	-0.074	-0.056	6.927	0.259	0.259	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.772	-0.894	9.797	-1.809	-1.809	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.859	0.927	12.762	1.165	1.165	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.039	0.033	10.428	-0.178	-0.178	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.875	0.923	9.404	2.218	2.218	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.793	-0.889	13.996	-0.681	-0.681	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.005	0.012	16.765	0.074	0.074	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.013	-0.001	13.767	0.070	0.070	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.836	0.914	17.779	0.798	0.798	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.961	-0.975	19.948	-0.571	-0.571	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.002	0.005	19.629	0.056	0.056	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.028	0.009	21.538	0.050	0.050	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.060	-0.048	22.902	0.093	0.093	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.004	0.013	25.676	0.049	0.049	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.032	0.021	26.077	0.037	0.037	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.004	0.003	26.952	0.036	0.036	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.060	0.028	28.694	0.032	0.032	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.077	-0.045	30.525	0.048	0.048	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.035	0.011	30.704	0.025	0.025	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.001	0.002	32.612	0.022	0.022	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.038	-0.007	34.461	0.027	0.027	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.007	-0.009	35.792	0.017	0.017	0.000	0.000	0.000	0.000
27	A	26	ILE	0	0.031	-0.003	33.650	0.016	0.016	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.004	-0.014	37.701	0.016	0.016	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.070	-0.030	40.077	0.018	0.018	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.057	-0.009	39.301	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.012	-0.015	39.005	0.009	0.009	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.080	-0.031	42.635	0.012	0.012	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.861	0.917	42.373	0.174	0.174	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.754	0.869	39.457	0.210	0.210	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.006	-0.006	35.372	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.783	-0.869	33.697	-0.257	-0.257	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.032	-0.018	29.094	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.045	-0.010	27.761	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.033	0.008	21.519	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.000	0.017	23.336	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.071	-0.050	18.468	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.021	0.022	14.845	0.032	0.032	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.935	-0.957	13.389	-1.083	-1.083	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.053	-0.035	9.047	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	44	VAL	0	0.014	0.012	9.917	-0.292	-0.292	0.000	0.000	0.000	0.000
46	A	45	PRO	0	-0.006	0.002	9.114	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	46	ILE	0	0.051	0.021	11.128	0.161	0.161	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.002	-0.001	12.596	0.112	0.112	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.794	0.881	12.766	0.459	0.459	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.073	0.049	15.492	0.025	0.025	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.006	0.018	17.361	0.037	0.037	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.077	-0.045	17.602	0.057	0.057	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.005	0.011	16.424	0.024	0.024	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.041	-0.008	20.583	0.017	0.017	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.893	0.933	24.004	0.359	0.359	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.837	-0.913	26.870	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.017	-0.009	24.906	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.922	-0.986	26.630	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.807	-0.866	29.612	-0.239	-0.239	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.042	-0.018	30.337	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.011	-0.006	27.793	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.002	-0.002	31.291	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.018	0.006	28.252	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.044	-0.026	27.889	0.026	0.026	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.890	0.950	22.109	0.421	0.421	0.000	0.000	0.000	0.000
66	A	65	MET	0	-0.007	0.000	25.326	0.029	0.029	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.008	-0.001	23.989	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.049	-0.020	21.430	0.021	0.021	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.026	-0.032	22.851	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.024	0.013	23.739	0.009	0.009	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.860	-0.957	21.433	-0.598	-0.598	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.072	-0.056	17.336	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.778	-0.841	18.713	-0.445	-0.445	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.017	0.002	17.981	-0.108	-0.108	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.041	-0.014	19.435	0.095	0.095	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.006	0.008	20.079	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.006	-0.003	21.604	0.061	0.061	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.029	0.017	23.203	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.001	-0.009	24.017	0.029	0.029	0.000	0.000	0.000	0.000
80	A	79	MET	0	-0.006	-0.006	26.853	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.078	0.043	30.001	0.014	0.014	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.024	-0.060	31.121	0.010	0.010	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.026	-0.023	34.536	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.021	0.023	31.854	0.010	0.010	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.006	0.007	33.565	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.810	0.885	36.095	0.165	0.165	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.847	0.907	38.338	0.180	0.180	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.025	0.013	34.637	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.009	0.004	39.052	0.007	0.007	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.919	-0.933	41.628	-0.148	-0.148	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.028	-0.013	40.539	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.044	-0.012	41.164	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.054	-0.050	44.282	0.007	0.007	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.003	0.012	46.901	0.008	0.008	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.731	0.815	46.882	0.131	0.131	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.061	0.048	43.147	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.004	0.030	41.169	0.010	0.010	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.789	-0.866	42.718	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.045	-0.027	40.663	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.071	0.022	35.023	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.046	0.034	36.961	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.095	-0.059	39.679	0.010	0.010	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.005	0.023	38.343	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.783	-0.870	42.368	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.896	-0.950	42.753	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.040	-0.003	42.608	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.003	-0.037	41.344	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.001	0.001	38.464	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.031	-0.034	37.758	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.003	0.002	38.444	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.009	-0.005	35.085	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.868	0.937	33.894	0.235	0.235	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.863	-0.914	33.791	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.022	-0.002	32.615	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.018	0.003	30.413	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.052	-0.050	30.085	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.017	0.008	31.337	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	117	MET	0	0.008	0.011	27.905	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.032	-0.014	26.399	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.066	0.033	26.804	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.060	-0.052	28.915	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.012	0.008	19.216	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	122	VAL	0	0.005	0.001	23.940	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.021	-0.011	25.352	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.006	0.004	25.266	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.007	-0.021	18.479	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.002	-0.004	22.141	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.885	-0.941	24.496	-0.462	-0.462	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.048	-0.035	23.092	0.017	0.017	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.029	-0.003	18.163	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.001	0.011	22.039	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.076	-0.026	17.813	0.020	0.020	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.849	0.915	23.993	0.501	0.501	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.005	0.005	21.889	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.897	-0.925	25.474	-0.349	-0.349	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.007	-0.028	26.419	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.025	-0.008	27.715	0.036	0.036	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.013	-0.017	29.838	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	138	PRO	0	0.018	0.016	30.065	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.003	-0.015	27.542	0.011	0.011	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.040	-0.009	30.033	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.025	0.010	28.657	0.015	0.015	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.021	-0.028	32.063	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.840	-0.908	30.501	-0.186	-0.186	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.069	-0.017	28.981	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.007	-0.001	24.646	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.011	-0.030	24.260	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.016	0.010	24.481	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.032	0.016	24.452	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.012	-0.014	19.610	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.034	0.012	20.564	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.932	-0.971	21.485	-0.245	-0.245	0.000	0.000	0.000	0.000
153	A	152	ALA	0	-0.019	-0.016	20.127	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.035	-0.043	17.130	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.022	-0.007	17.100	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.761	-0.852	18.774	-0.439	-0.439	0.000	0.000	0.000	0.000
157	A	156	GLU	-1	-0.856	-0.916	14.299	-0.709	-0.709	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.106	-0.062	11.925	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.954	-0.968	15.294	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.919	-0.948	17.190	-0.137	-0.137	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.090	-0.067	11.820	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.023	-0.022	9.042	0.141	0.141	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.931	-0.943	7.224	-1.734	-1.734	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.718	-0.865	8.538	-1.071	-1.071	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.126	-0.053	5.427	-1.214	-1.214	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.013	0.015	9.917	0.059	0.059	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.026	-0.012	12.731	-0.192	-0.192	0.000	0.000	0.000	0.000
168	A	167	PHE	0	0.030	-0.001	14.845	0.172	0.172	0.000	0.000	0.000	0.000
169	A	168	VAL	0	0.034	0.008	17.003	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.829	-0.878	20.117	-0.392	-0.392	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.047	-0.038	23.046	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.004	-0.012	26.053	0.031	0.031	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.013	0.016	28.719	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.851	0.901	32.133	0.224	0.224	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.034	0.021	35.249	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.890	-0.938	38.734	-0.189	-0.189	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.894	-0.936	40.900	-0.157	-0.157	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.836	-0.907	39.093	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.950	-0.975	39.470	-0.170	-0.170	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.896	-0.958	35.248	-0.215	-0.215	0.000	0.000	0.000	0.000
181	A	180	PRO	0	-0.085	-0.036	31.512	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.014	0.003	32.305	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.035	-0.009	26.992	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.041	-0.023	27.749	0.028	0.028	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.026	-0.035	22.258	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.024	-0.003	22.466	0.043	0.043	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.014	0.002	17.842	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	187	MET	0	-0.051	-0.009	17.406	0.036	0.036	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.036	0.017	15.786	-0.174	-0.174	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.026	-0.016	12.843	0.097	0.097	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.843	0.894	14.162	0.533	0.533	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.039	0.008	11.545	-0.138	-0.138	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.007	-0.012	10.752	0.140	0.140	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.066	-0.044	11.961	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.056	0.030	8.890	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.014	-0.013	8.277	-0.224	-0.224	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.932	0.983	10.885	0.970	0.970	0.000	0.000	0.000	0.000
198	A	197	ILE	0	0.020	0.018	14.182	0.102	0.102	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.010	-0.022	9.838	0.013	0.013	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.964	-0.977	12.919	-0.961	-0.961	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.834	0.918	14.757	0.871	0.871	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.006	0.031	14.922	0.030	0.030	0.000	0.000	0.000	0.000
203	A	202	GLY	0	0.015	0.024	16.815	0.070	0.070	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.004	-0.013	15.447	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.039	-0.009	12.748	0.060	0.060	0.000	0.000	0.000	0.000

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