FMO DATABASE

FMODB ID: N213Q

Calculation Name: 2NN6-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: D

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2303320.012856
FMO2-HF: Nuclear repulsion	2222473.658493
FMO2-HF: Total energy	-80846.354363
FMO2-MP2: Total energy	-81077.930478

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(D:25:GLY)

Summations of interaction energy for fragment #1(D:25:GLY)

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.
0.186	1.404	-0.01	-0.54	-0.668	0

Interaction energy analysis for fragmet #1(D:25:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.005

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].
3	D	27	SER	0	-0.028	-0.021	3.824	0.859	2.077	-0.010	-0.540	-0.668
4	D	28	LEU	0	-0.010	-0.027	5.421	-0.141	-0.141	0.000	0.000	0.000
5	D	29	ARG	1	0.786	0.919	8.822	0.361	0.361	0.000	0.000	0.000
6	D	30	HIS	0	0.008	0.024	10.893	0.068	0.068	0.000	0.000	0.000
7	D	31	PHE	0	0.062	0.009	13.409	0.032	0.032	0.000	0.000	0.000
8	D	32	ALA	0	-0.050	-0.019	15.684	0.022	0.022	0.000	0.000	0.000
9	D	33	CYS	0	-0.008	-0.015	19.449	0.005	0.005	0.000	0.000	0.000
10	D	34	GLU	-1	-0.944	-0.961	22.783	-0.104	-0.104	0.000	0.000	0.000
11	D	35	GLN	0	0.044	-0.012	26.464	0.000	0.000	0.000	0.000	0.000
12	D	36	ASN	0	-0.038	-0.011	28.994	0.001	0.001	0.000	0.000	0.000
13	D	37	LEU	0	-0.017	0.000	29.137	-0.001	-0.001	0.000	0.000	0.000
14	D	38	LEU	0	-0.031	-0.038	33.268	0.003	0.003	0.000	0.000	0.000
15	D	39	SER	0	0.049	0.027	36.096	0.002	0.002	0.000	0.000	0.000
16	D	40	ARG	1	0.866	0.943	39.251	0.040	0.040	0.000	0.000	0.000
17	D	41	PRO	0	-0.027	-0.021	37.029	0.003	0.003	0.000	0.000	0.000
18	D	42	ASP	-1	-0.868	-0.932	38.439	-0.031	-0.031	0.000	0.000	0.000
19	D	43	GLY	0	0.025	0.015	34.742	0.001	0.001	0.000	0.000	0.000
20	D	44	SER	0	-0.083	0.001	32.742	-0.004	-0.004	0.000	0.000	0.000
21	D	45	ALA	0	0.026	0.014	27.479	0.001	0.001	0.000	0.000	0.000
22	D	46	SER	0	0.012	0.016	26.764	-0.004	-0.004	0.000	0.000	0.000
23	D	47	PHE	0	-0.003	0.002	18.165	0.002	0.002	0.000	0.000	0.000
24	D	48	LEU	0	0.052	0.003	20.546	-0.003	-0.003	0.000	0.000	0.000
25	D	49	GLN	0	-0.002	0.008	15.119	0.046	0.046	0.000	0.000	0.000
26	D	50	GLY	0	0.092	-0.007	15.290	-0.029	-0.029	0.000	0.000	0.000
27	D	51	ASP	-1	-0.959	-0.958	16.212	-0.269	-0.269	0.000	0.000	0.000
28	D	52	THR	0	-0.016	0.024	18.109	0.013	0.013	0.000	0.000	0.000
29	D	53	SER	0	0.014	-0.009	19.802	-0.003	-0.003	0.000	0.000	0.000
30	D	54	VAL	0	-0.031	0.001	22.421	0.007	0.007	0.000	0.000	0.000
31	D	55	LEU	0	0.016	0.026	25.466	0.000	0.000	0.000	0.000	0.000
32	D	56	ALA	0	-0.047	-0.038	28.302	0.002	0.002	0.000	0.000	0.000
33	D	57	GLY	0	-0.024	-0.024	30.109	0.002	0.002	0.000	0.000	0.000
34	D	58	VAL	0	0.005	-0.014	32.868	0.001	0.001	0.000	0.000	0.000
35	D	59	TYR	0	-0.061	-0.021	35.510	0.000	0.000	0.000	0.000	0.000
36	D	60	GLY	0	0.051	0.006	37.927	0.002	0.002	0.000	0.000	0.000
37	D	61	PRO	0	0.013	0.021	38.841	0.000	0.000	0.000	0.000	0.000
38	D	62	ALA	0	0.044	0.022	41.533	0.000	0.000	0.000	0.000	0.000
39	D	63	GLU	-1	-0.875	-0.941	44.634	-0.012	-0.012	0.000	0.000	0.000
40	D	64	VAL	0	-0.051	-0.022	46.042	-0.001	-0.001	0.000	0.000	0.000
41	D	65	LYS	1	1.025	1.011	49.037	0.020	0.020	0.000	0.000	0.000
42	D	66	VAL	0	-0.021	-0.020	52.549	0.000	0.000	0.000	0.000	0.000
43	D	67	SER	0	-0.009	-0.004	50.940	-0.002	-0.002	0.000	0.000	0.000
44	D	68	LYS	1	0.798	0.890	53.038	0.012	0.012	0.000	0.000	0.000
45	D	69	GLU	-1	-0.784	-0.874	52.993	-0.011	-0.011	0.000	0.000	0.000
46	D	70	ILE	0	-0.015	-0.010	52.022	-0.001	-0.001	0.000	0.000	0.000
47	D	71	PHE	0	0.029	0.027	44.797	0.000	0.000	0.000	0.000	0.000
48	D	72	ASN	0	-0.023	-0.073	47.175	0.002	0.002	0.000	0.000	0.000
49	D	73	LYS	1	0.863	0.997	41.647	0.003	0.003	0.000	0.000	0.000
50	D	74	ALA	0	0.179	0.079	40.186	-0.001	-0.001	0.000	0.000	0.000
51	D	75	THR	0	-0.061	-0.044	40.469	0.001	0.001	0.000	0.000	0.000
52	D	76	LEU	0	0.022	0.017	33.271	-0.001	-0.001	0.000	0.000	0.000
53	D	77	GLU	-1	-0.945	-0.973	37.292	-0.039	-0.039	0.000	0.000	0.000
54	D	78	VAL	0	0.004	-0.010	31.881	-0.001	-0.001	0.000	0.000	0.000
55	D	79	ILE	0	0.002	0.025	34.787	-0.002	-0.002	0.000	0.000	0.000
56	D	80	LEU	0	0.034	0.024	28.187	-0.002	-0.002	0.000	0.000	0.000
57	D	81	ARG	1	0.899	0.945	32.260	0.061	0.061	0.000	0.000	0.000
58	D	82	PRO	0	0.048	-0.020	30.238	-0.005	-0.005	0.000	0.000	0.000
59	D	83	LYN	0	0.004	0.034	25.522	0.001	0.001	0.000	0.000	0.000
60	D	84	ILE	0	-0.033	-0.005	29.428	0.006	0.006	0.000	0.000	0.000
61	D	85	GLY	0	0.006	-0.005	32.561	0.001	0.001	0.000	0.000	0.000
62	D	86	LEU	0	0.021	0.014	35.173	0.000	0.000	0.000	0.000	0.000
63	D	87	PRO	0	0.008	-0.015	34.610	-0.003	-0.003	0.000	0.000	0.000
64	D	88	GLY	0	0.059	0.036	34.194	0.004	0.004	0.000	0.000	0.000
65	D	89	VAL	0	0.040	-0.007	35.361	0.001	0.001	0.000	0.000	0.000
66	D	90	ALA	0	0.020	0.012	30.370	0.001	0.001	0.000	0.000	0.000
67	D	91	GLU	-1	-0.861	-0.917	30.997	-0.089	-0.089	0.000	0.000	0.000
68	D	92	LYS	1	0.926	0.983	32.163	0.046	0.046	0.000	0.000	0.000
69	D	93	SER	0	-0.072	-0.053	31.731	0.002	0.002	0.000	0.000	0.000
70	D	94	ARG	1	0.940	0.956	24.435	0.114	0.114	0.000	0.000	0.000
71	D	95	GLU	-1	-0.837	-0.936	29.442	-0.051	-0.051	0.000	0.000	0.000
72	D	96	ARG	1	0.924	0.966	31.651	0.034	0.034	0.000	0.000	0.000
73	D	97	LEU	0	0.028	0.038	26.571	0.003	0.003	0.000	0.000	0.000
74	D	98	ILE	0	0.027	0.065	26.387	0.005	0.005	0.000	0.000	0.000
75	D	99	ARG	1	0.940	0.973	29.027	0.038	0.038	0.000	0.000	0.000
76	D	100	ASN	0	-0.026	-0.039	31.246	0.001	0.001	0.000	0.000	0.000
77	D	101	THR	0	-0.090	-0.093	25.763	0.004	0.004	0.000	0.000	0.000
78	D	102	CYS	0	-0.040	-0.017	29.137	0.003	0.003	0.000	0.000	0.000
79	D	103	GLU	-1	-0.841	-0.900	31.040	-0.017	-0.017	0.000	0.000	0.000
80	D	104	ALA	0	-0.047	-0.012	30.162	0.004	0.004	0.000	0.000	0.000
81	D	105	VAL	0	0.025	-0.012	27.491	0.005	0.005	0.000	0.000	0.000
82	D	106	VAL	0	0.030	0.020	30.947	0.002	0.002	0.000	0.000	0.000
83	D	107	LEU	0	0.019	0.025	33.717	0.002	0.002	0.000	0.000	0.000
84	D	108	GLY	0	0.083	0.002	35.961	0.000	0.000	0.000	0.000	0.000
85	D	109	THR	0	-0.091	-0.063	37.187	0.001	0.001	0.000	0.000	0.000
86	D	110	LEU	0	-0.079	-0.046	39.507	0.001	0.001	0.000	0.000	0.000
87	D	111	HIS	0	-0.038	-0.013	41.622	0.001	0.001	0.000	0.000	0.000
88	D	112	PRO	0	0.014	-0.033	44.130	-0.001	-0.001	0.000	0.000	0.000
89	D	113	ARG	1	0.874	0.975	46.848	0.006	0.006	0.000	0.000	0.000
90	D	114	THR	0	-0.052	0.004	43.075	-0.001	-0.001	0.000	0.000	0.000
91	D	115	SER	0	-0.057	-0.023	42.752	0.000	0.000	0.000	0.000	0.000
92	D	116	ILE	0	0.050	0.025	36.974	0.000	0.000	0.000	0.000	0.000
93	D	117	THR	0	-0.026	-0.013	37.862	-0.001	-0.001	0.000	0.000	0.000
94	D	118	VAL	0	0.023	0.012	31.368	-0.001	-0.001	0.000	0.000	0.000
95	D	119	VAL	0	-0.030	-0.018	33.845	0.001	0.001	0.000	0.000	0.000
96	D	120	LEU	0	-0.034	-0.016	27.619	-0.003	-0.003	0.000	0.000	0.000
97	D	121	GLN	0	0.018	-0.006	29.899	-0.003	-0.003	0.000	0.000	0.000
98	D	122	VAL	0	0.022	0.041	26.315	-0.007	-0.007	0.000	0.000	0.000
99	D	123	VAL	0	-0.013	0.002	25.950	0.004	0.004	0.000	0.000	0.000
100	D	124	SER	0	-0.089	-0.114	21.388	0.001	0.001	0.000	0.000	0.000
101	D	125	ASP	-1	-0.845	-0.915	21.850	-0.213	-0.213	0.000	0.000	0.000
102	D	126	ALA	0	0.000	-0.017	18.424	-0.005	-0.005	0.000	0.000	0.000
103	D	127	GLY	0	0.037	0.018	16.233	-0.052	-0.052	0.000	0.000	0.000
104	D	128	SER	0	-0.014	-0.024	14.377	0.000	0.000	0.000	0.000	0.000
105	D	129	LEU	0	0.048	0.036	17.152	0.030	0.030	0.000	0.000	0.000
106	D	130	LEU	0	0.024	-0.043	20.890	0.012	0.012	0.000	0.000	0.000
107	D	131	ALA	0	-0.018	-0.018	17.738	0.017	0.017	0.000	0.000	0.000
108	D	132	CYS	0	0.035	0.050	19.653	0.018	0.018	0.000	0.000	0.000
109	D	133	CYS	0	-0.023	-0.006	20.908	0.017	0.017	0.000	0.000	0.000
110	D	134	LEU	0	-0.023	0.047	21.121	0.015	0.015	0.000	0.000	0.000
111	D	135	ASN	0	0.092	0.043	19.965	0.018	0.018	0.000	0.000	0.000
112	D	136	ALA	0	0.023	0.032	22.795	0.009	0.009	0.000	0.000	0.000
113	D	137	ALA	0	0.059	-0.007	25.173	0.009	0.009	0.000	0.000	0.000
114	D	138	CYS	0	-0.088	-0.014	24.847	0.011	0.011	0.000	0.000	0.000
115	D	139	MET	0	-0.018	-0.029	24.067	0.010	0.010	0.000	0.000	0.000
116	D	140	ALA	0	0.001	0.000	27.254	0.004	0.004	0.000	0.000	0.000
117	D	141	LEU	0	-0.027	-0.034	29.970	0.005	0.005	0.000	0.000	0.000
118	D	142	VAL	0	-0.038	-0.019	27.007	0.004	0.004	0.000	0.000	0.000
119	D	143	ASP	-1	-0.818	-0.912	30.423	-0.041	-0.041	0.000	0.000	0.000
120	D	144	ALA	0	-0.028	0.002	32.270	0.003	0.003	0.000	0.000	0.000
121	D	145	GLY	0	-0.037	-0.030	34.030	0.003	0.003	0.000	0.000	0.000
122	D	146	VAL	0	-0.054	-0.006	34.829	0.004	0.004	0.000	0.000	0.000
123	D	147	PRO	0	-0.064	0.011	34.438	0.001	0.001	0.000	0.000	0.000
124	D	148	MET	0	0.062	0.015	29.829	-0.001	-0.001	0.000	0.000	0.000
125	D	149	ARG	1	0.838	0.954	30.877	-0.006	-0.006	0.000	0.000	0.000
126	D	150	ALA	0	-0.016	-0.012	27.031	0.005	0.005	0.000	0.000	0.000
127	D	151	LEU	0	0.016	-0.010	24.309	-0.007	-0.007	0.000	0.000	0.000
128	D	152	PHE	0	0.036	0.005	23.307	0.009	0.009	0.000	0.000	0.000
129	D	153	CYS	0	-0.056	-0.001	18.231	-0.011	-0.011	0.000	0.000	0.000
130	D	154	GLY	0	0.061	0.007	19.157	0.016	0.016	0.000	0.000	0.000
131	D	155	VAL	0	-0.059	-0.018	13.665	-0.025	-0.025	0.000	0.000	0.000
132	D	156	ALA	0	0.021	-0.003	14.220	0.035	0.035	0.000	0.000	0.000
133	D	157	CYS	0	-0.054	-0.021	12.085	-0.054	-0.054	0.000	0.000	0.000
134	D	158	ALA	0	0.016	-0.003	11.771	0.073	0.073	0.000	0.000	0.000
135	D	159	LEU	0	0.012	0.011	11.485	-0.069	-0.069	0.000	0.000	0.000
136	D	160	ASP	-1	-0.591	-0.787	11.738	-0.246	-0.246	0.000	0.000	0.000
137	D	161	SER	0	-0.101	-0.051	14.369	0.033	0.033	0.000	0.000	0.000
138	D	162	ASP	-1	-0.939	-0.966	13.253	-0.108	-0.108	0.000	0.000	0.000
139	D	163	GLY	0	-0.124	-0.052	13.405	0.031	0.031	0.000	0.000	0.000
140	D	164	THR	0	-0.025	-0.018	7.681	0.049	0.049	0.000	0.000	0.000
141	D	165	LEU	0	-0.053	-0.029	7.861	-0.026	-0.026	0.000	0.000	0.000
142	D	166	VAL	0	0.024	-0.007	6.279	-0.247	-0.247	0.000	0.000	0.000
143	D	167	LEU	0	-0.031	-0.016	7.182	0.397	0.397	0.000	0.000	0.000
144	D	168	ASP	-1	-0.865	-0.892	8.931	-0.694	-0.694	0.000	0.000	0.000
145	D	169	PRO	0	0.015	0.017	11.173	-0.086	-0.086	0.000	0.000	0.000
146	D	170	THR	0	-0.046	-0.028	12.346	-0.032	-0.032	0.000	0.000	0.000
147	D	171	SER	0	0.124	0.055	14.440	0.023	0.023	0.000	0.000	0.000
148	D	172	LYS	1	0.885	0.948	13.754	0.437	0.437	0.000	0.000	0.000
149	D	173	GLN	0	0.133	0.039	9.547	0.185	0.185	0.000	0.000	0.000
150	D	174	GLU	-1	-0.914	-0.966	13.993	-0.233	-0.233	0.000	0.000	0.000
151	D	175	LYS	1	0.907	0.973	16.878	0.195	0.195	0.000	0.000	0.000
152	D	176	GLU	-1	-0.979	-0.990	15.443	-0.313	-0.313	0.000	0.000	0.000
153	D	177	ALA	0	-0.036	0.008	14.544	0.011	0.011	0.000	0.000	0.000
154	D	178	ARG	1	0.906	0.947	16.365	0.113	0.113	0.000	0.000	0.000
155	D	179	ALA	0	-0.040	-0.033	16.447	0.030	0.030	0.000	0.000	0.000
156	D	180	VAL	0	0.072	0.050	16.075	-0.039	-0.039	0.000	0.000	0.000
157	D	181	LEU	0	-0.011	-0.036	16.107	0.038	0.038	0.000	0.000	0.000
158	D	182	THR	0	-0.012	-0.001	16.756	-0.041	-0.041	0.000	0.000	0.000
159	D	183	PHE	0	-0.056	-0.004	16.036	0.021	0.021	0.000	0.000	0.000
160	D	184	ALA	0	0.019	0.006	19.721	-0.010	-0.010	0.000	0.000	0.000
161	D	185	LEU	0	-0.058	-0.040	17.977	0.018	0.018	0.000	0.000	0.000
162	D	186	ASP	-1	-0.727	-0.874	21.786	0.027	0.027	0.000	0.000	0.000
163	D	187	SER	0	0.016	0.015	22.050	0.009	0.009	0.000	0.000	0.000
164	D	188	VAL	0	-0.081	-0.027	22.952	0.011	0.011	0.000	0.000	0.000
165	D	189	GLU	-1	-0.902	-0.953	24.555	0.068	0.068	0.000	0.000	0.000
166	D	190	ARG	1	0.812	0.940	17.663	-0.134	-0.134	0.000	0.000	0.000
167	D	191	LYS	1	0.961	0.909	21.566	-0.047	-0.047	0.000	0.000	0.000
168	D	192	LEU	0	-0.004	0.010	20.696	-0.012	-0.012	0.000	0.000	0.000
169	D	193	LEU	0	-0.060	0.015	23.096	-0.002	-0.002	0.000	0.000	0.000
170	D	194	MET	0	0.017	0.005	24.329	-0.010	-0.010	0.000	0.000	0.000
171	D	195	SER	0	0.007	0.010	21.529	-0.007	-0.007	0.000	0.000	0.000
172	D	196	SER	0	-0.009	-0.002	22.547	0.004	0.004	0.000	0.000	0.000
173	D	197	THR	0	-0.015	0.007	20.001	-0.012	-0.012	0.000	0.000	0.000
174	D	198	LYS	1	0.884	0.959	21.943	0.087	0.087	0.000	0.000	0.000
175	D	199	GLY	0	0.054	0.015	20.707	-0.020	-0.020	0.000	0.000	0.000
176	D	200	LEU	0	-0.054	-0.018	20.683	0.012	0.012	0.000	0.000	0.000
177	D	201	TYR	0	0.031	0.012	18.338	-0.002	-0.002	0.000	0.000	0.000
178	D	202	SER	0	0.000	0.002	20.345	0.007	0.007	0.000	0.000	0.000
179	D	203	ASP	-1	-0.845	-0.957	20.786	0.072	0.072	0.000	0.000	0.000
180	D	204	THR	0	-0.021	-0.024	19.226	0.005	0.005	0.000	0.000	0.000
181	D	205	GLU	-1	-0.907	-0.920	16.753	0.000	0.000	0.000	0.000	0.000
182	D	206	LEU	0	-0.059	-0.038	16.700	0.012	0.012	0.000	0.000	0.000
183	D	207	GLN	0	0.021	0.036	16.923	0.018	0.018	0.000	0.000	0.000
184	D	208	GLN	0	0.092	0.026	12.615	0.000	0.000	0.000	0.000	0.000
185	D	209	CYS	0	0.008	0.020	12.439	0.025	0.025	0.000	0.000	0.000
186	D	210	LEU	0	0.099	0.031	13.496	-0.012	-0.012	0.000	0.000	0.000
187	D	211	ALA	0	0.085	0.020	14.947	0.003	0.003	0.000	0.000	0.000
188	D	212	ALA	0	-0.088	-0.033	10.178	0.054	0.054	0.000	0.000	0.000
189	D	213	ALA	0	-0.038	-0.037	12.156	-0.007	-0.007	0.000	0.000	0.000
190	D	214	GLN	0	-0.069	-0.004	13.768	-0.014	-0.014	0.000	0.000	0.000
191	D	215	ALA	0	0.111	0.044	10.794	-0.032	-0.032	0.000	0.000	0.000
192	D	216	ALA	0	0.039	0.013	10.741	-0.017	-0.017	0.000	0.000	0.000
193	D	217	SER	0	0.015	-0.020	11.581	-0.040	-0.040	0.000	0.000	0.000
194	D	218	GLN	0	0.093	0.064	14.002	-0.015	-0.015	0.000	0.000	0.000
195	D	219	HIS	0	-0.016	-0.008	8.999	-0.050	-0.050	0.000	0.000	0.000
196	D	220	VAL	0	0.030	0.053	13.669	-0.018	-0.018	0.000	0.000	0.000
197	D	221	PHE	0	-0.002	-0.005	15.945	-0.004	-0.004	0.000	0.000	0.000
198	D	222	ARG	1	0.743	0.836	12.002	-0.211	-0.211	0.000	0.000	0.000
199	D	223	PHE	0	0.004	0.001	16.072	-0.004	-0.004	0.000	0.000	0.000
200	D	224	TYR	0	-0.019	-0.013	17.801	-0.004	-0.004	0.000	0.000	0.000
201	D	225	ARG	1	0.979	0.995	21.041	-0.038	-0.038	0.000	0.000	0.000
202	D	226	GLU	-1	-0.856	-0.926	19.062	-0.026	-0.026	0.000	0.000	0.000
203	D	227	SER	0	0.027	-0.009	20.807	-0.006	-0.006	0.000	0.000	0.000
204	D	228	LEU	0	-0.033	-0.030	23.251	0.001	0.001	0.000	0.000	0.000
205	D	229	GLN	0	-0.050	-0.025	24.107	0.001	0.001	0.000	0.000	0.000
206	D	230	ARG	1	0.917	0.962	23.840	0.041	0.041	0.000	0.000	0.000
207	D	231	ARG	1	0.868	0.999	25.141	0.071	0.071	0.000	0.000	0.000
208	D	232	TYR	0	0.017	0.003	29.829	0.001	0.001	0.000	0.000	0.000
209	D	233	SER	0	-0.093	-0.066	29.255	0.003	0.003	0.000	0.000	0.000
210	D	234	LYS	1	0.925	0.981	31.288	0.028	0.028	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:25:GLY)