FMO DATABASE

FMODB ID: 22RZR

Calculation Name: 2WGL-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WGL

Chain ID: C

ChEMBL ID:

UniProt ID: Q09065

Base Structure: X-ray

Registration Date: 2023-03-14

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2480147.305771
FMO2-HF: Nuclear repulsion	2397158.178757
FMO2-HF: Total energy	-82989.127014
FMO2-MP2: Total energy	-83230.207851

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(C:25:ASN)

Summations of interaction energy for fragment #1(C:25: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.
-1.771	1.754	0.13	-1.446	-2.21	0.002

Interaction energy analysis for fragmet #1(C:25:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.019

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	C	27	ALA	0	-0.010	-0.007	2.805	0.699	3.761	0.126	-1.386	-1.802	0.002
4	C	28	HIS	0	0.006	0.007	4.028	0.611	0.925	0.005	-0.055	-0.264	0.000
5	C	29	VAL	0	-0.026	-0.007	6.407	0.719	0.719	0.000	0.000	0.000	0.000
6	C	30	ASP	-1	-0.804	-0.903	7.708	0.475	0.475	0.000	0.000	0.000	0.000
7	C	31	ASN	0	0.006	-0.017	8.776	-0.396	-0.396	0.000	0.000	0.000	0.000
8	C	32	GLU	-1	-0.939	-0.965	11.451	0.424	0.424	0.000	0.000	0.000	0.000
9	C	33	PHE	0	-0.015	-0.017	13.902	-0.025	-0.025	0.000	0.000	0.000	0.000
10	C	34	LEU	0	0.015	0.013	10.830	0.007	0.007	0.000	0.000	0.000	0.000
11	C	35	ILE	0	-0.031	-0.014	14.291	0.018	0.018	0.000	0.000	0.000	0.000
12	C	36	LEU	0	-0.016	-0.015	16.469	0.010	0.010	0.000	0.000	0.000	0.000
13	C	37	GLN	0	0.017	0.016	16.300	-0.024	-0.024	0.000	0.000	0.000	0.000
14	C	38	VAL	0	-0.054	-0.037	16.056	0.000	0.000	0.000	0.000	0.000	0.000
15	C	39	ASN	0	-0.090	-0.061	18.952	0.031	0.031	0.000	0.000	0.000	0.000
16	C	40	ASP	-1	-0.848	-0.909	21.803	-0.181	-0.181	0.000	0.000	0.000	0.000
17	C	41	ALA	0	-0.051	-0.026	23.827	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	42	VAL	0	-0.050	-0.029	24.504	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	43	PHE	0	0.003	0.016	18.083	-0.041	-0.041	0.000	0.000	0.000	0.000
20	C	44	PRO	0	0.031	0.036	22.465	0.040	0.040	0.000	0.000	0.000	0.000
21	C	45	ILE	0	-0.036	-0.040	22.777	-0.015	-0.015	0.000	0.000	0.000	0.000
22	C	46	GLY	0	-0.026	-0.015	25.672	0.019	0.019	0.000	0.000	0.000	0.000
23	C	47	SER	0	-0.026	-0.026	28.991	0.005	0.005	0.000	0.000	0.000	0.000
24	C	48	TYR	0	0.017	0.009	25.557	0.013	0.013	0.000	0.000	0.000	0.000
25	C	49	THR	0	-0.011	-0.025	31.469	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	50	HIS	1	0.847	0.905	30.502	-0.017	-0.017	0.000	0.000	0.000	0.000
27	C	51	SER	0	-0.012	-0.006	35.736	0.006	0.006	0.000	0.000	0.000	0.000
28	C	52	PHE	0	0.025	0.011	36.678	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	53	GLY	0	0.042	0.036	39.816	0.001	0.001	0.000	0.000	0.000	0.000
30	C	54	LEU	0	-0.040	-0.019	41.218	0.006	0.006	0.000	0.000	0.000	0.000
31	C	55	GLU	-1	-0.870	-0.946	43.063	-0.020	-0.020	0.000	0.000	0.000	0.000
32	C	56	THR	0	0.034	0.012	45.394	0.000	0.000	0.000	0.000	0.000	0.000
33	C	57	TYR	0	-0.005	-0.010	45.012	0.002	0.002	0.000	0.000	0.000	0.000
34	C	58	ILE	0	0.037	0.036	44.776	0.001	0.001	0.000	0.000	0.000	0.000
35	C	59	GLN	0	0.016	0.022	48.716	0.002	0.002	0.000	0.000	0.000	0.000
36	C	60	GLN	0	-0.083	-0.045	51.276	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	61	LYS	1	0.890	0.941	52.348	0.007	0.007	0.000	0.000	0.000	0.000
38	C	62	LYS	1	0.905	0.956	49.984	-0.020	-0.020	0.000	0.000	0.000	0.000
39	C	63	VAL	0	-0.006	0.003	45.080	0.003	0.003	0.000	0.000	0.000	0.000
40	C	64	THR	0	-0.016	-0.008	48.418	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	65	ASN	0	0.059	0.037	49.012	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	66	LYS	1	0.950	0.981	44.444	-0.024	-0.024	0.000	0.000	0.000	0.000
43	C	67	GLU	-1	-0.888	-0.955	45.192	0.031	0.031	0.000	0.000	0.000	0.000
44	C	68	SER	0	0.018	-0.004	46.436	0.004	0.004	0.000	0.000	0.000	0.000
45	C	69	ALA	0	0.027	0.011	43.038	0.002	0.002	0.000	0.000	0.000	0.000
46	C	70	LEU	0	-0.016	-0.006	40.545	0.004	0.004	0.000	0.000	0.000	0.000
47	C	71	GLU	-1	-0.892	-0.954	41.922	0.073	0.073	0.000	0.000	0.000	0.000
48	C	72	TYR	0	-0.004	0.001	40.522	0.005	0.005	0.000	0.000	0.000	0.000
49	C	73	LEU	0	-0.003	-0.006	37.405	0.003	0.003	0.000	0.000	0.000	0.000
50	C	74	LYS	1	0.916	0.965	38.527	-0.074	-0.074	0.000	0.000	0.000	0.000
51	C	75	ALA	0	0.011	0.011	39.252	0.009	0.009	0.000	0.000	0.000	0.000
52	C	76	ASN	0	-0.009	-0.008	36.754	0.005	0.005	0.000	0.000	0.000	0.000
53	C	77	LEU	0	-0.045	-0.038	33.078	0.006	0.006	0.000	0.000	0.000	0.000
54	C	78	SER	0	-0.061	-0.025	34.893	0.013	0.013	0.000	0.000	0.000	0.000
55	C	79	SER	0	0.062	0.043	37.166	0.004	0.004	0.000	0.000	0.000	0.000
56	C	80	GLN	0	0.004	-0.006	35.765	0.003	0.003	0.000	0.000	0.000	0.000
57	C	81	PHE	0	-0.029	-0.020	28.986	0.005	0.005	0.000	0.000	0.000	0.000
58	C	82	LEU	0	0.030	0.020	31.569	0.010	0.010	0.000	0.000	0.000	0.000
59	C	83	TYR	0	0.008	-0.011	31.692	0.014	0.014	0.000	0.000	0.000	0.000
60	C	84	THR	0	0.056	0.042	31.510	0.006	0.006	0.000	0.000	0.000	0.000
61	C	85	GLU	-1	-0.824	-0.904	28.721	0.070	0.070	0.000	0.000	0.000	0.000
62	C	86	MET	0	-0.023	-0.006	27.118	0.009	0.009	0.000	0.000	0.000	0.000
63	C	87	LEU	0	0.008	0.022	26.675	0.032	0.032	0.000	0.000	0.000	0.000
64	C	88	SER	0	-0.015	-0.012	26.993	0.024	0.024	0.000	0.000	0.000	0.000
65	C	89	LEU	0	-0.034	-0.005	21.117	0.024	0.024	0.000	0.000	0.000	0.000
66	C	90	LYS	1	0.865	0.935	22.190	-0.322	-0.322	0.000	0.000	0.000	0.000
67	C	91	LEU	0	0.036	0.027	22.981	0.050	0.050	0.000	0.000	0.000	0.000
68	C	92	THR	0	-0.062	-0.046	21.346	0.042	0.042	0.000	0.000	0.000	0.000
69	C	93	TYR	0	-0.028	-0.022	15.890	0.061	0.061	0.000	0.000	0.000	0.000
70	C	94	GLU	-1	-0.891	-0.966	18.531	0.588	0.588	0.000	0.000	0.000	0.000
71	C	95	SER	0	-0.032	-0.023	20.296	0.058	0.058	0.000	0.000	0.000	0.000
72	C	96	ALA	0	-0.006	0.001	16.046	0.016	0.016	0.000	0.000	0.000	0.000
73	C	97	LEU	0	-0.019	0.004	14.641	0.117	0.117	0.000	0.000	0.000	0.000
74	C	98	GLN	0	-0.040	-0.011	16.430	0.058	0.058	0.000	0.000	0.000	0.000
75	C	99	GLN	0	-0.017	-0.018	13.729	-0.180	-0.180	0.000	0.000	0.000	0.000
76	C	100	ASP	-1	-0.844	-0.924	17.941	0.335	0.335	0.000	0.000	0.000	0.000
77	C	101	LEU	0	0.021	-0.008	19.827	-0.045	-0.045	0.000	0.000	0.000	0.000
78	C	102	LYS	1	0.929	0.962	21.968	-0.255	-0.255	0.000	0.000	0.000	0.000
79	C	103	LYS	1	0.925	0.959	24.372	-0.482	-0.482	0.000	0.000	0.000	0.000
80	C	104	ILE	0	-0.017	0.010	19.666	-0.023	-0.023	0.000	0.000	0.000	0.000
81	C	105	LEU	0	-0.021	-0.019	24.018	-0.035	-0.035	0.000	0.000	0.000	0.000
82	C	106	GLY	0	0.013	0.020	26.352	-0.024	-0.024	0.000	0.000	0.000	0.000
83	C	107	VAL	0	0.016	0.011	26.361	-0.017	-0.017	0.000	0.000	0.000	0.000
84	C	108	GLU	-1	-0.761	-0.837	24.125	0.076	0.076	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.960	-0.970	28.435	0.083	0.083	0.000	0.000	0.000	0.000
86	C	110	VAL	0	0.024	0.007	31.634	-0.014	-0.014	0.000	0.000	0.000	0.000
87	C	111	ILE	0	0.025	0.011	28.652	-0.011	-0.011	0.000	0.000	0.000	0.000
88	C	112	MET	0	-0.092	-0.019	32.058	-0.016	-0.016	0.000	0.000	0.000	0.000
89	C	113	LEU	0	-0.013	-0.026	33.677	-0.012	-0.012	0.000	0.000	0.000	0.000
90	C	114	SER	0	-0.036	-0.011	35.950	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	115	THR	0	-0.077	-0.024	34.806	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	116	SER	0	-0.046	-0.009	37.372	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	117	PRO	0	0.043	-0.003	40.254	0.003	0.003	0.000	0.000	0.000	0.000
94	C	118	MET	0	0.036	0.016	39.592	0.002	0.002	0.000	0.000	0.000	0.000
95	C	119	GLU	-1	-0.866	-0.949	38.511	-0.031	-0.031	0.000	0.000	0.000	0.000
96	C	120	LEU	0	-0.007	0.001	35.519	-0.009	-0.009	0.000	0.000	0.000	0.000
97	C	121	ARG	1	0.977	0.984	34.627	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	122	LEU	0	-0.043	-0.014	33.876	-0.004	-0.004	0.000	0.000	0.000	0.000
99	C	123	ALA	0	-0.046	-0.019	33.018	-0.013	-0.013	0.000	0.000	0.000	0.000
100	C	124	ASN	0	0.081	0.041	30.876	-0.023	-0.023	0.000	0.000	0.000	0.000
101	C	125	GLN	0	0.047	0.042	29.095	-0.012	-0.012	0.000	0.000	0.000	0.000
102	C	126	LYS	1	0.921	0.967	27.964	0.107	0.107	0.000	0.000	0.000	0.000
103	C	127	LEU	0	0.005	-0.001	26.749	-0.023	-0.023	0.000	0.000	0.000	0.000
104	C	128	GLY	0	0.052	0.017	24.643	-0.014	-0.014	0.000	0.000	0.000	0.000
105	C	129	ASN	0	-0.009	-0.013	23.295	-0.028	-0.028	0.000	0.000	0.000	0.000
106	C	130	ARG	1	0.828	0.923	23.092	0.232	0.232	0.000	0.000	0.000	0.000
107	C	131	PHE	0	0.036	0.031	17.734	-0.060	-0.060	0.000	0.000	0.000	0.000
108	C	132	ILE	0	0.037	0.024	18.024	-0.059	-0.059	0.000	0.000	0.000	0.000
109	C	133	LYS	1	0.909	0.958	18.034	0.248	0.248	0.000	0.000	0.000	0.000
110	C	134	THR	0	-0.026	-0.028	18.866	-0.079	-0.079	0.000	0.000	0.000	0.000
111	C	135	LEU	0	-0.002	-0.001	14.121	-0.085	-0.085	0.000	0.000	0.000	0.000
112	C	136	GLN	0	-0.030	-0.019	14.482	-0.129	-0.129	0.000	0.000	0.000	0.000
113	C	137	ALA	0	-0.040	-0.006	15.370	-0.104	-0.104	0.000	0.000	0.000	0.000
114	C	138	MET	0	-0.053	-0.016	13.697	-0.046	-0.046	0.000	0.000	0.000	0.000
115	C	139	ASN	0	0.029	0.001	12.352	-0.253	-0.253	0.000	0.000	0.000	0.000
116	C	140	GLU	-1	-0.970	-0.966	9.212	-2.513	-2.513	0.000	0.000	0.000	0.000
117	C	141	LEU	0	-0.065	-0.030	8.159	-0.775	-0.775	0.000	0.000	0.000	0.000
118	C	142	ASP	-1	-0.870	-0.934	4.872	-2.723	-2.574	-0.001	-0.005	-0.144	0.000
119	C	143	MET	0	-0.070	-0.030	6.911	0.496	0.496	0.000	0.000	0.000	0.000
120	C	144	GLY	0	0.041	0.030	7.662	0.580	0.580	0.000	0.000	0.000	0.000
121	C	145	GLU	-1	-0.889	-0.952	8.465	-0.060	-0.060	0.000	0.000	0.000	0.000
122	C	146	PHE	0	-0.007	0.010	11.247	-0.150	-0.150	0.000	0.000	0.000	0.000
123	C	147	PHE	0	0.057	0.025	12.257	-0.141	-0.141	0.000	0.000	0.000	0.000
124	C	148	ASN	0	-0.005	-0.001	11.156	-0.086	-0.086	0.000	0.000	0.000	0.000
125	C	149	ALA	0	0.007	0.001	14.371	-0.041	-0.041	0.000	0.000	0.000	0.000
126	C	150	TYR	0	-0.061	-0.070	16.801	-0.021	-0.021	0.000	0.000	0.000	0.000
127	C	151	ALA	0	-0.033	-0.021	17.015	-0.028	-0.028	0.000	0.000	0.000	0.000
128	C	152	GLN	0	-0.053	-0.022	17.509	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	153	LYS	1	0.895	0.948	20.478	-0.079	-0.079	0.000	0.000	0.000	0.000
130	C	154	THR	0	-0.060	-0.023	22.107	0.007	0.007	0.000	0.000	0.000	0.000
131	C	155	LYS	1	0.924	0.956	23.941	-0.052	-0.052	0.000	0.000	0.000	0.000
132	C	156	ASP	-1	-0.900	-0.962	27.512	-0.013	-0.013	0.000	0.000	0.000	0.000
133	C	157	PRO	0	0.019	0.043	23.778	0.019	0.019	0.000	0.000	0.000	0.000
134	C	158	THR	0	0.015	-0.013	25.028	-0.012	-0.012	0.000	0.000	0.000	0.000
135	C	159	HIS	0	0.015	-0.007	22.302	0.002	0.002	0.000	0.000	0.000	0.000
136	C	160	ALA	0	0.044	0.020	22.645	0.008	0.008	0.000	0.000	0.000	0.000
137	C	161	THR	0	-0.010	-0.025	22.556	0.026	0.026	0.000	0.000	0.000	0.000
138	C	162	SER	0	0.058	0.020	20.047	0.037	0.037	0.000	0.000	0.000	0.000
139	C	163	TYR	0	-0.065	-0.031	18.298	0.014	0.014	0.000	0.000	0.000	0.000
140	C	164	GLY	0	0.054	0.028	17.715	0.051	0.051	0.000	0.000	0.000	0.000
141	C	165	VAL	0	-0.005	-0.003	15.659	0.108	0.108	0.000	0.000	0.000	0.000
142	C	166	PHE	0	0.008	-0.012	13.118	0.135	0.135	0.000	0.000	0.000	0.000
143	C	167	ALA	0	-0.004	-0.001	12.919	0.085	0.085	0.000	0.000	0.000	0.000
144	C	168	ALA	0	0.007	0.001	13.129	0.166	0.166	0.000	0.000	0.000	0.000
145	C	169	SER	0	-0.044	-0.025	10.828	0.284	0.284	0.000	0.000	0.000	0.000
146	C	170	LEU	0	-0.013	0.002	7.635	0.379	0.379	0.000	0.000	0.000	0.000
147	C	171	GLY	0	-0.001	0.011	8.890	0.347	0.347	0.000	0.000	0.000	0.000
148	C	172	ILE	0	-0.044	-0.012	10.879	-0.078	-0.078	0.000	0.000	0.000	0.000
149	C	173	GLU	-1	-0.818	-0.903	13.472	0.608	0.608	0.000	0.000	0.000	0.000
150	C	174	LEU	0	0.062	0.036	16.689	-0.117	-0.117	0.000	0.000	0.000	0.000
151	C	175	LYS	1	0.945	0.963	19.528	-0.512	-0.512	0.000	0.000	0.000	0.000
152	C	176	LYS	1	0.840	0.938	16.570	-0.461	-0.461	0.000	0.000	0.000	0.000
153	C	177	ALA	0	0.047	0.023	17.740	-0.079	-0.079	0.000	0.000	0.000	0.000
154	C	178	LEU	0	0.036	0.011	19.492	-0.076	-0.076	0.000	0.000	0.000	0.000
155	C	179	ARG	1	0.947	0.974	22.056	-0.383	-0.383	0.000	0.000	0.000	0.000
156	C	180	HIS	0	-0.040	-0.016	20.812	0.000	0.000	0.000	0.000	0.000	0.000
157	C	181	TYR	0	0.014	-0.002	22.433	-0.040	-0.040	0.000	0.000	0.000	0.000
158	C	182	LEU	0	-0.004	-0.003	23.938	-0.031	-0.031	0.000	0.000	0.000	0.000
159	C	183	TYR	0	0.000	0.007	26.524	-0.027	-0.027	0.000	0.000	0.000	0.000
160	C	184	ALA	0	0.065	0.033	25.183	-0.018	-0.018	0.000	0.000	0.000	0.000
161	C	185	GLN	0	0.043	0.035	26.010	-0.025	-0.025	0.000	0.000	0.000	0.000
162	C	186	THR	0	-0.004	-0.017	29.358	-0.009	-0.009	0.000	0.000	0.000	0.000
163	C	187	SER	0	-0.026	-0.002	30.305	-0.010	-0.010	0.000	0.000	0.000	0.000
164	C	188	ASN	0	0.008	-0.001	30.986	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	189	MET	0	0.011	0.005	32.429	-0.006	-0.006	0.000	0.000	0.000	0.000
166	C	190	VAL	0	0.006	0.006	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	191	ILE	0	0.008	0.010	34.642	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	192	ASN	0	-0.011	-0.002	37.088	0.001	0.001	0.000	0.000	0.000	0.000
169	C	193	CYS	0	0.034	0.011	38.919	0.000	0.000	0.000	0.000	0.000	0.000
170	C	194	VAL	0	-0.037	-0.019	39.837	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	195	LYS	1	0.933	0.960	37.305	0.072	0.072	0.000	0.000	0.000	0.000
172	C	196	SER	0	-0.030	-0.007	42.181	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	197	VAL	0	-0.060	0.005	44.623	0.001	0.001	0.000	0.000	0.000	0.000
174	C	198	PRO	0	-0.015	-0.004	45.901	0.000	0.000	0.000	0.000	0.000	0.000
175	C	199	LEU	0	-0.026	-0.031	43.000	0.005	0.005	0.000	0.000	0.000	0.000
176	C	200	SER	0	0.021	0.011	44.903	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	201	GLN	0	0.084	0.011	39.439	0.006	0.006	0.000	0.000	0.000	0.000
178	C	202	ASN	0	0.022	0.003	40.928	0.003	0.003	0.000	0.000	0.000	0.000
179	C	203	ASP	-1	-0.893	-0.951	42.268	0.014	0.014	0.000	0.000	0.000	0.000
180	C	204	GLY	0	0.045	0.018	39.794	0.007	0.007	0.000	0.000	0.000	0.000
181	C	205	GLN	0	0.004	-0.003	35.269	0.012	0.012	0.000	0.000	0.000	0.000
182	C	206	LYS	1	0.921	0.969	38.458	-0.008	-0.008	0.000	0.000	0.000	0.000
183	C	207	ILE	0	-0.004	0.004	38.476	0.009	0.009	0.000	0.000	0.000	0.000
184	C	208	LEU	0	0.013	-0.001	33.182	0.010	0.010	0.000	0.000	0.000	0.000
185	C	209	LEU	0	0.004	0.018	35.453	0.011	0.011	0.000	0.000	0.000	0.000
186	C	210	SER	0	-0.055	-0.039	37.233	0.012	0.012	0.000	0.000	0.000	0.000
187	C	211	LEU	0	-0.008	-0.007	35.397	0.008	0.008	0.000	0.000	0.000	0.000
188	C	212	GLN	0	0.009	0.016	32.642	0.001	0.001	0.000	0.000	0.000	0.000
189	C	213	SER	0	-0.002	0.002	33.544	0.017	0.017	0.000	0.000	0.000	0.000
190	C	214	PRO	0	-0.016	-0.011	35.266	0.012	0.012	0.000	0.000	0.000	0.000
191	C	215	PHE	0	0.023	0.000	30.628	0.007	0.007	0.000	0.000	0.000	0.000
192	C	216	ASN	0	0.004	-0.003	30.031	0.034	0.034	0.000	0.000	0.000	0.000
193	C	217	GLN	0	0.011	0.004	31.832	0.010	0.010	0.000	0.000	0.000	0.000
194	C	218	LEU	0	0.012	0.003	31.708	0.006	0.006	0.000	0.000	0.000	0.000
195	C	219	ILE	0	-0.013	0.003	26.215	0.009	0.009	0.000	0.000	0.000	0.000
196	C	220	GLU	-1	-0.892	-0.960	28.962	0.356	0.356	0.000	0.000	0.000	0.000
197	C	221	LYS	1	0.938	0.986	30.917	-0.172	-0.172	0.000	0.000	0.000	0.000
198	C	222	THR	0	-0.011	-0.029	27.268	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	223	LEU	0	-0.062	-0.044	24.941	0.017	0.017	0.000	0.000	0.000	0.000
200	C	224	GLU	-1	-0.955	-0.965	28.497	0.267	0.267	0.000	0.000	0.000	0.000
201	C	225	LEU	0	-0.099	-0.023	31.200	-0.015	-0.015	0.000	0.000	0.000	0.000
202	C	226	ASP	-1	-0.788	-0.893	30.161	0.284	0.284	0.000	0.000	0.000	0.000
203	C	227	GLU	-1	-0.863	-0.965	28.666	0.297	0.297	0.000	0.000	0.000	0.000
204	C	228	SER	0	-0.138	-0.059	31.819	-0.026	-0.026	0.000	0.000	0.000	0.000
205	C	229	HIS	0	0.049	0.023	34.022	-0.012	-0.012	0.000	0.000	0.000	0.000
206	C	230	LEU	0	0.001	0.004	30.263	-0.013	-0.013	0.000	0.000	0.000	0.000
207	C	231	CYS	0	-0.070	-0.031	33.595	-0.009	-0.009	0.000	0.000	0.000	0.000
208	C	232	THR	0	-0.051	-0.031	35.782	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	233	ALA	0	-0.052	-0.015	37.819	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:25:ASN)