FMO DATABASE

FMODB ID: 22R7R

Calculation Name: 1TII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TII

Chain ID: A

ChEMBL ID:

UniProt ID: P43528

Base Structure: X-ray

Registration Date: 2023-03-13

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2030323.621224
FMO2-HF: Nuclear repulsion	1957338.973571
FMO2-HF: Total energy	-72984.647653
FMO2-MP2: Total energy	-73200.438496

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:ASN)

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

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.
-9.059	-3.697	3.352	-3.144	-5.569	-0.018

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.007

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	3	TYR	0	-0.028	-0.017	2.304	-8.051	-3.450	2.466	-2.700	-4.367	-0.016
4	A	4	PHE	0	-0.019	-0.022	5.693	0.698	0.698	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.823	0.886	9.383	1.221	1.221	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.023	0.020	12.618	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.730	-0.833	16.106	-0.911	-0.911	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.037	-0.004	18.501	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.780	0.897	18.770	0.866	0.866	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.001	-0.020	20.893	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.029	0.004	20.059	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.841	-0.906	21.468	-0.427	-0.427	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.816	-0.878	23.671	-0.490	-0.490	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.007	0.021	17.702	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.893	0.931	20.992	0.496	0.496	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.851	0.915	22.376	0.427	0.427	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.023	0.001	21.751	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.008	0.018	21.266	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.006	-0.008	17.646	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.069	-0.019	14.028	0.089	0.089	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.061	0.040	16.837	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.031	-0.001	18.457	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.876	0.931	20.422	0.571	0.571	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.016	-0.004	23.644	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.053	-0.010	22.424	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.891	-0.947	25.301	-0.449	-0.449	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.971	-0.979	26.903	-0.400	-0.400	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.017	-0.015	24.200	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.004	-0.021	16.403	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.930	-0.983	19.726	-0.705	-0.705	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.799	0.928	22.802	0.499	0.499	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.086	0.054	25.277	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.003	-0.006	23.453	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.039	-0.009	21.091	0.025	0.025	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.012	0.007	24.165	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.031	-0.016	25.837	0.037	0.037	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.029	-0.015	19.953	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.034	0.016	21.504	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.013	0.012	14.698	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.044	0.027	18.714	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.842	-0.916	20.799	-0.472	-0.472	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.743	0.861	15.406	1.079	1.079	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.028	-0.017	17.183	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.851	0.906	18.516	0.497	0.497	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.013	0.012	21.834	0.048	0.048	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.009	-0.002	21.777	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.049	-0.015	21.582	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.022	-0.002	23.446	0.027	0.027	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.030	0.030	26.065	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.017	-0.003	20.051	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.050	0.012	17.225	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.827	0.878	16.983	0.726	0.726	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.007	-0.014	17.175	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.004	0.002	19.137	0.054	0.054	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.792	-0.890	20.396	-0.651	-0.651	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.069	0.020	20.735	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.023	0.026	14.494	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.056	-0.022	13.855	0.118	0.118	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.022	-0.015	13.144	-0.233	-0.233	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.064	-0.030	8.624	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.048	0.013	8.870	0.093	0.093	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.071	0.022	4.941	-0.296	-0.296	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.006	0.008	6.346	0.759	0.759	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.045	0.031	9.064	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.004	0.994	11.723	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.014	-0.012	11.425	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.057	0.023	11.884	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.037	-0.026	13.689	0.053	0.053	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.060	-0.026	16.055	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.027	0.001	13.717	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.010	17.646	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.005	0.007	19.443	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.034	-0.004	20.564	0.069	0.069	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.037	-0.012	19.659	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.010	19.938	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.044	0.046	23.573	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.026	-0.022	25.945	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.071	-0.033	25.464	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.046	-0.035	27.239	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.828	-0.893	24.501	-0.321	-0.321	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.017	-0.012	18.609	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.020	-0.043	18.328	0.032	0.032	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.014	0.003	12.999	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.016	-0.045	13.160	0.057	0.057	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.005	-0.001	7.951	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.046	-0.028	7.649	0.340	0.340	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.061	0.041	4.934	-1.258	-1.258	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.004	0.006	2.539	0.563	1.072	0.888	-0.391	-1.005	-0.002
89	A	89	ALA	0	0.025	0.004	4.563	1.214	1.373	-0.001	-0.023	-0.135	0.000
90	A	90	PRO	0	0.050	0.016	7.776	-0.378	-0.378	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.033	0.033	10.193	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.060	-0.013	5.832	0.076	0.076	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.051	0.015	8.845	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.789	-0.860	7.818	-2.211	-2.211	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.029	-0.002	9.210	0.389	0.389	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.025	-0.010	11.563	0.264	0.264	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.018	0.007	11.570	0.206	0.206	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.017	-0.003	12.543	0.171	0.171	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.006	-0.008	14.844	0.131	0.131	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.061	0.042	16.314	0.097	0.097	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.921	0.948	17.889	0.199	0.199	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.070	-0.068	20.253	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.049	-0.025	15.173	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.019	0.004	18.148	0.047	0.047	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.014	-0.007	17.243	0.086	0.086	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.051	0.037	15.070	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.010	0.002	13.989	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.870	-0.910	13.835	-0.781	-0.781	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.077	-0.028	8.811	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.759	-0.851	8.945	-1.725	-1.725	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.021	-0.033	5.216	-1.098	-1.098	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.019	0.001	8.673	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.020	0.010	11.122	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.012	-0.017	12.354	0.232	0.232	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.018	0.006	15.397	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.035	-0.016	15.668	0.092	0.092	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.054	-0.029	11.192	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.069	0.052	13.102	0.158	0.158	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.036	-0.004	14.232	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.017	-0.009	14.395	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.002	-0.002	7.965	0.494	0.494	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.057	-0.020	9.730	-0.454	-0.454	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.028	0.015	6.307	0.436	0.436	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.009	-0.014	10.974	0.332	0.332	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.007	0.013	13.302	-0.185	-0.185	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.006	11.590	0.181	0.181	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.831	0.898	17.080	0.221	0.221	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.013	-0.005	19.254	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.031	0.018	21.839	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.013	-0.013	25.586	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.007	0.007	24.036	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.007	0.010	22.996	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.009	-0.018	16.444	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.857	-0.914	20.625	-0.140	-0.140	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.028	-0.004	21.670	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.006	-0.012	17.899	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.061	-0.019	11.592	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.025	-0.008	16.034	0.059	0.059	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.937	0.955	12.782	0.158	0.158	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.022	0.007	14.519	0.221	0.221	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.933	0.952	15.649	0.303	0.303	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.885	-0.937	17.641	-0.531	-0.531	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.011	0.014	7.391	0.198	0.198	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.840	0.917	12.880	0.821	0.821	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.985	0.981	10.196	0.209	0.209	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.943	-0.984	10.443	-0.577	-0.577	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.016	0.010	12.269	0.066	0.066	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.032	0.007	7.095	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.880	0.944	6.500	-0.320	-0.320	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.012	-0.015	5.708	0.189	0.189	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.014	0.053	5.824	0.343	0.343	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.008	-0.021	4.285	0.138	0.231	-0.001	-0.030	-0.062	0.000
153	A	153	ALA	0	-0.033	-0.020	4.914	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.001	0.006	6.762	0.685	0.685	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.008	0.016	9.752	-0.182	-0.182	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.041	-0.009	11.134	-0.211	-0.211	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.909	-0.954	13.228	-0.428	-0.428	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.909	-0.959	14.603	-0.675	-0.675	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.026	-0.023	14.990	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.080	-0.040	15.744	0.067	0.067	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.879	0.942	18.759	0.403	0.403	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.052	-0.029	16.553	0.040	0.040	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.002	0.010	18.774	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.002	-0.011	19.785	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.002	0.011	20.492	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.002	0.004	24.647	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.865	-0.956	28.278	-0.250	-0.250	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.028	0.024	30.979	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.069	-0.022	24.607	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.048	0.002	28.091	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.024	0.024	23.768	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.060	-0.037	23.278	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.937	-0.965	27.616	-0.166	-0.166	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.891	-0.916	25.897	-0.227	-0.227	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.038	0.013	23.821	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.000	-0.023	19.479	0.013	0.013	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.002	-0.031	18.942	0.026	0.026	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.877	0.931	23.209	0.161	0.161	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.870	-0.926	24.445	-0.157	-0.157	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.020	-0.014	20.584	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.031	0.037	24.114	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.011	0.004	24.964	0.024	0.024	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.037	-0.011	27.659	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.032	-0.022	30.937	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.042	0.000	28.360	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.037	0.001	29.306	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.013	0.006	31.640	0.009	0.009	0.000	0.000	0.000	0.000

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