FMO DATABASE

FMODB ID: 76M3K

Calculation Name: 3NIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZT82

Base Structure: X-ray

Registration Date: 2023-09-21

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2215590.126611
FMO2-HF: Nuclear repulsion	2137376.342106
FMO2-HF: Total energy	-78213.784505
FMO2-MP2: Total energy	-78438.553102

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-21.549	-10.328	16.131	-10.101	-17.252	-0.047

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.014

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	4	TYR	0	-0.013	-0.008	2.388	-2.978	-1.020	4.768	-1.821	-4.905	0.003
4	A	5	ASP	-1	-0.797	-0.935	4.389	0.504	0.582	-0.001	-0.010	-0.068	0.000
5	A	6	TYR	0	0.070	0.029	7.784	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.091	0.023	11.384	0.021	0.021	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.896	0.955	13.860	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.029	-0.001	13.246	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.092	0.039	15.111	0.031	0.031	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.026	-0.010	14.179	0.036	0.036	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.017	0.004	9.488	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.025	0.046	12.118	0.093	0.093	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.946	0.979	14.569	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.005	-0.006	8.861	0.022	0.022	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.807	0.891	9.729	-0.327	-0.327	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.015	0.014	11.427	0.084	0.084	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.025	-0.013	12.541	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.017	-0.013	6.851	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.016	0.006	10.813	0.196	0.196	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.018	0.009	13.444	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.808	0.919	13.259	-0.759	-0.759	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.877	0.927	13.603	-0.465	-0.465	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.005	0.019	7.572	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.022	-0.010	8.560	0.170	0.170	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.041	-0.024	4.063	0.225	0.658	0.005	-0.137	-0.301	0.001
26	A	27	GLU	-1	-0.913	-0.956	2.657	-6.169	-3.267	0.648	-1.344	-2.206	-0.005
27	A	28	LYS	1	0.796	0.897	2.264	-2.028	-1.564	4.443	-2.573	-2.334	-0.022
28	A	29	ILE	0	0.036	0.020	2.268	-1.475	-0.727	1.824	-0.479	-2.094	0.000
29	A	30	GLU	-1	-0.806	-0.885	4.951	0.340	0.343	-0.001	-0.002	0.001	0.000
30	A	31	VAL	0	-0.026	-0.007	7.408	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.005	-0.014	10.200	0.068	0.068	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.025	-0.006	12.984	0.009	0.009	0.000	0.000	0.000	0.000
33	A	53	LEU	0	-0.026	-0.025	9.849	0.020	0.020	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.009	0.050	8.204	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	55	PRO	0	-0.009	-0.058	8.635	0.009	0.009	0.000	0.000	0.000	0.000
36	A	56	SER	0	-0.072	-0.047	6.451	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	57	LEU	0	0.022	0.008	3.854	-0.439	0.014	0.000	-0.167	-0.285	0.000
38	A	58	ASP	-1	-0.872	-0.939	1.946	-5.726	-4.006	3.198	-1.859	-3.059	0.000
39	A	59	ILE	0	-0.005	-0.015	2.446	-6.331	-3.869	1.247	-1.709	-2.001	-0.024
40	A	60	ASN	0	-0.011	-0.011	4.856	0.516	0.516	0.000	0.000	0.000	0.000
41	A	61	GLY	0	-0.012	0.005	5.118	0.561	0.561	0.000	0.000	0.000	0.000
42	A	62	GLN	0	-0.062	-0.030	6.770	0.313	0.313	0.000	0.000	0.000	0.000
43	A	63	ILE	0	0.042	0.032	6.818	-0.242	-0.242	0.000	0.000	0.000	0.000
44	A	64	LEU	0	-0.009	0.009	7.600	0.237	0.237	0.000	0.000	0.000	0.000
45	A	65	SER	0	0.014	-0.011	8.936	0.042	0.042	0.000	0.000	0.000	0.000
46	A	66	GLN	0	0.012	0.004	11.269	0.069	0.069	0.000	0.000	0.000	0.000
47	A	67	SER	0	0.027	0.019	12.653	0.027	0.027	0.000	0.000	0.000	0.000
48	A	68	MET	0	0.021	0.006	13.677	0.068	0.068	0.000	0.000	0.000	0.000
49	A	69	ALA	0	0.037	0.021	13.936	0.023	0.023	0.000	0.000	0.000	0.000
50	A	70	ILE	0	-0.022	-0.014	8.666	0.018	0.018	0.000	0.000	0.000	0.000
51	A	71	ILE	0	0.013	-0.004	10.863	0.132	0.132	0.000	0.000	0.000	0.000
52	A	72	ASP	-1	-0.861	-0.933	13.030	0.281	0.281	0.000	0.000	0.000	0.000
53	A	73	TYR	0	0.017	0.012	7.693	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	74	LEU	0	-0.003	-0.003	7.492	0.050	0.050	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.855	-0.943	11.189	0.414	0.414	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.985	-0.971	14.320	0.128	0.128	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.047	-0.033	8.738	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	78	HIS	0	-0.058	-0.025	9.644	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	79	PRO	0	0.013	0.014	14.043	0.021	0.021	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.941	-0.973	16.913	0.378	0.378	0.000	0.000	0.000	0.000
61	A	81	MET	0	-0.052	-0.020	16.508	0.030	0.030	0.000	0.000	0.000	0.000
62	A	82	PRO	0	0.003	0.020	18.520	0.025	0.025	0.000	0.000	0.000	0.000
63	A	83	LEU	0	0.018	-0.004	15.592	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.056	-0.036	20.015	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.057	0.032	22.945	0.002	0.002	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.954	0.958	25.673	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.841	-0.929	27.501	0.100	0.100	0.000	0.000	0.000	0.000
68	A	88	PRO	0	-0.001	0.001	28.645	0.006	0.006	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.044	0.031	29.346	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	MET	0	0.054	0.034	30.081	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.929	0.977	23.289	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.004	-0.011	25.876	0.009	0.009	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.013	-0.009	27.711	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	94	LEU	0	0.045	0.016	25.418	0.000	0.000	0.000	0.000	0.000	0.000
75	A	95	LYS	1	0.877	0.944	19.991	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.039	-0.021	24.626	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	97	MET	0	0.013	0.018	27.305	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.021	0.003	21.798	0.002	0.002	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.043	-0.029	22.547	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.051	0.039	24.825	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	101	VAL	0	0.002	0.013	22.418	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	102	ALA	0	-0.080	-0.058	20.557	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	103	CYS	0	-0.095	-0.056	22.297	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.863	-0.924	24.926	0.060	0.060	0.000	0.000	0.000	0.000
85	A	105	MET	0	-0.062	0.014	25.893	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	HIS	0	-0.034	-0.022	18.601	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	107	PRO	0	-0.052	-0.025	22.694	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	108	LEU	0	0.019	0.010	23.713	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	109	ASN	0	0.045	0.029	25.367	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	110	ASN	0	0.000	0.010	18.904	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	111	LEU	0	0.069	0.034	20.805	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	112	ARG	1	0.944	0.955	21.140	0.011	0.011	0.000	0.000	0.000	0.000
93	A	113	VAL	0	-0.012	-0.003	23.625	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LEU	0	0.015	0.015	26.046	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	ASN	0	-0.014	-0.022	24.697	0.002	0.002	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.878	0.951	27.999	0.016	0.016	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.020	0.008	29.781	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.921	0.965	28.734	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.921	-0.950	30.880	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	120	GLN	0	-0.010	0.009	33.074	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	PHE	0	-0.037	-0.028	34.801	0.000	0.000	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.052	-0.011	36.053	0.000	0.000	0.000	0.000	0.000	0.000
103	A	123	ALA	0	-0.005	-0.012	34.065	0.002	0.002	0.000	0.000	0.000	0.000
104	A	124	ASN	0	0.010	0.017	35.195	0.002	0.002	0.000	0.000	0.000	0.000
105	A	125	GLU	-1	-0.907	-0.980	34.508	0.032	0.032	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.886	-0.958	35.095	0.027	0.027	0.000	0.000	0.000	0.000
107	A	127	GLN	0	0.021	0.025	36.761	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	VAL	0	-0.031	-0.018	30.174	0.002	0.002	0.000	0.000	0.000	0.000
109	A	129	LEU	0	-0.018	-0.021	32.099	0.005	0.005	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.909	-0.932	33.818	0.036	0.036	0.000	0.000	0.000	0.000
111	A	131	TRP	0	-0.044	-0.029	29.381	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.018	-0.024	24.765	0.007	0.007	0.000	0.000	0.000	0.000
113	A	133	HIS	0	-0.031	-0.054	30.881	0.006	0.006	0.000	0.000	0.000	0.000
114	A	134	HIS	0	-0.037	0.011	33.339	0.004	0.004	0.000	0.000	0.000	0.000
115	A	135	TRP	0	0.011	-0.012	29.962	0.002	0.002	0.000	0.000	0.000	0.000
116	A	136	LEU	0	-0.048	-0.017	28.076	0.007	0.007	0.000	0.000	0.000	0.000
117	A	137	LYS	1	0.973	1.001	31.158	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	138	THR	0	-0.026	-0.005	33.409	0.001	0.001	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.007	-0.022	30.348	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PHE	0	0.008	-0.021	27.756	0.009	0.009	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.809	-0.887	32.312	0.070	0.070	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.035	-0.014	32.817	0.002	0.002	0.000	0.000	0.000	0.000
123	A	143	PHE	0	-0.028	-0.029	26.649	0.004	0.004	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.712	-0.888	31.983	0.111	0.111	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.955	-0.980	34.514	0.071	0.071	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.911	0.960	31.790	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.043	-0.003	30.555	0.005	0.005	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.011	0.012	33.896	0.003	0.003	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.054	-0.012	36.560	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	150	LEU	0	-0.104	-0.047	31.447	0.002	0.002	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.915	-0.949	35.334	0.094	0.094	0.000	0.000	0.000	0.000
132	A	152	ARG	1	0.778	0.880	31.982	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.886	-0.943	32.956	0.124	0.124	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.864	0.923	28.952	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.026	0.021	30.566	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	156	VAL	0	0.026	0.021	26.688	0.014	0.014	0.000	0.000	0.000	0.000
137	A	157	CYS	0	-0.036	-0.039	26.715	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	158	PHE	0	0.010	-0.016	28.470	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	159	GLY	0	-0.006	0.026	28.840	0.013	0.013	0.000	0.000	0.000	0.000
140	A	160	SER	0	0.021	-0.013	29.692	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.914	-0.972	23.916	0.295	0.295	0.000	0.000	0.000	0.000
142	A	162	VAL	0	-0.029	0.010	21.538	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.024	0.010	21.618	0.018	0.018	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.026	-0.027	18.175	0.006	0.006	0.000	0.000	0.000	0.000
145	A	165	ALA	0	0.008	-0.002	20.736	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.671	-0.831	22.807	0.220	0.220	0.000	0.000	0.000	0.000
147	A	167	VAL	0	-0.027	-0.013	16.536	0.002	0.002	0.000	0.000	0.000	0.000
148	A	168	CYS	0	-0.083	-0.045	19.246	0.006	0.006	0.000	0.000	0.000	0.000
149	A	169	LEU	0	0.014	0.022	20.876	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.045	0.026	20.782	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	171	PRO	0	-0.028	-0.025	18.554	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	172	GLN	0	-0.014	-0.004	20.916	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	173	VAL	0	0.047	0.020	23.750	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	174	TYR	0	-0.088	-0.053	21.220	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	175	ASN	0	-0.062	-0.052	21.378	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.041	0.025	24.699	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	177	HIS	0	0.077	0.051	27.944	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.950	1.002	21.575	-0.103	-0.103	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.089	-0.040	25.010	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	180	HIS	1	0.877	0.938	29.778	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	181	PHE	0	-0.008	-0.004	31.630	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.901	-0.961	33.326	0.078	0.078	0.000	0.000	0.000	0.000
163	A	183	MET	0	0.006	0.008	30.672	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	ALA	0	0.023	0.029	34.827	0.003	0.003	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.039	-0.026	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	186	TYR	0	-0.084	-0.046	34.146	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.045	0.023	34.611	0.007	0.007	0.000	0.000	0.000	0.000
168	A	188	ILE	0	0.047	0.029	33.066	0.006	0.006	0.000	0.000	0.000	0.000
169	A	189	ILE	0	-0.007	-0.017	29.692	0.012	0.012	0.000	0.000	0.000	0.000
170	A	190	ASN	0	-0.087	-0.069	30.372	0.016	0.016	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.924	-0.955	31.576	0.121	0.121	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.044	-0.019	27.004	0.010	0.010	0.000	0.000	0.000	0.000
173	A	193	ASN	0	-0.020	-0.023	25.852	0.030	0.030	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.923	-0.961	26.713	0.144	0.144	0.000	0.000	0.000	0.000
175	A	195	TYR	0	0.001	-0.001	26.509	0.006	0.006	0.000	0.000	0.000	0.000
176	A	196	CYS	0	-0.008	-0.007	23.246	0.017	0.017	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.054	-0.016	22.673	0.029	0.029	0.000	0.000	0.000	0.000
178	A	198	THR	0	-0.094	-0.040	24.338	0.003	0.003	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.040	-0.019	21.655	0.008	0.008	0.000	0.000	0.000	0.000
180	A	200	PRO	0	0.031	0.016	19.253	0.011	0.011	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.008	0.016	16.479	0.030	0.030	0.000	0.000	0.000	0.000
182	A	202	PHE	0	0.055	0.010	16.392	0.055	0.055	0.000	0.000	0.000	0.000
183	A	203	HIS	0	-0.020	-0.008	18.246	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.887	-0.965	15.506	0.407	0.407	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.050	-0.011	13.918	0.045	0.045	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.020	0.013	14.893	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	207	PRO	0	0.004	-0.008	16.253	0.019	0.019	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-0.826	-0.915	17.295	0.180	0.180	0.000	0.000	0.000	0.000
189	A	209	ALA	0	-0.007	0.014	16.288	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.092	-0.032	12.435	0.009	0.009	0.000	0.000	0.000	0.000
191	A	211	SER	0	-0.064	-0.022	14.977	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)