FMO DATABASE

FMODB ID: 37QNL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2293874.262568
FMO2-HF: Nuclear repulsion	2213020.794811
FMO2-HF: Total energy	-80853.467757
FMO2-MP2: Total energy	-81083.700348

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.
0.418	1.807	-0.004	-0.687	-0.697	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 : 0.041 / q_NPA : 0.006

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	-0.045	-0.038	3.789	0.607	1.996	-0.004	-0.687	-0.697
4	D	28	LEU	0	-0.009	0.003	5.423	0.065	0.065	0.000	0.000	0.000
5	D	29	ARG	1	0.850	0.919	8.665	0.278	0.278	0.000	0.000	0.000
6	D	30	HIS	0	0.045	0.017	10.865	0.042	0.042	0.000	0.000	0.000
7	D	31	PHE	0	0.025	0.000	13.493	0.028	0.028	0.000	0.000	0.000
8	D	32	ALA	0	-0.030	-0.011	16.406	0.014	0.014	0.000	0.000	0.000
9	D	33	CYS	0	-0.046	-0.017	20.103	0.009	0.009	0.000	0.000	0.000
10	D	34	GLU	-1	-0.835	-0.884	23.271	-0.128	-0.128	0.000	0.000	0.000
11	D	35	GLN	0	-0.039	-0.064	26.994	-0.005	-0.005	0.000	0.000	0.000
12	D	36	ASN	0	-0.004	0.010	29.714	0.001	0.001	0.000	0.000	0.000
13	D	37	LEU	0	-0.019	0.009	29.413	0.001	0.001	0.000	0.000	0.000
14	D	38	LEU	0	-0.007	-0.004	33.643	0.003	0.003	0.000	0.000	0.000
15	D	39	SER	0	0.035	0.023	36.727	0.001	0.001	0.000	0.000	0.000
16	D	40	ARG	1	0.865	0.921	39.457	0.049	0.049	0.000	0.000	0.000
17	D	41	PRO	0	-0.021	-0.017	36.994	0.004	0.004	0.000	0.000	0.000
18	D	42	ASP	-1	-0.868	-0.938	39.410	-0.043	-0.043	0.000	0.000	0.000
19	D	43	GLY	0	0.024	0.024	35.276	0.001	0.001	0.000	0.000	0.000
20	D	44	SER	0	-0.065	-0.041	32.958	-0.002	-0.002	0.000	0.000	0.000
21	D	45	ALA	0	-0.015	-0.007	27.503	0.000	0.000	0.000	0.000	0.000
22	D	46	SER	0	-0.035	-0.020	26.598	-0.001	-0.001	0.000	0.000	0.000
23	D	47	PHE	0	0.033	0.005	18.324	0.002	0.002	0.000	0.000	0.000
24	D	48	LEU	0	0.020	-0.005	20.501	0.002	0.002	0.000	0.000	0.000
25	D	49	GLN	0	-0.033	-0.039	15.482	0.041	0.041	0.000	0.000	0.000
26	D	50	GLY	0	0.025	0.009	15.371	-0.025	-0.025	0.000	0.000	0.000
27	D	51	ASP	-1	-0.920	-0.952	16.191	-0.334	-0.334	0.000	0.000	0.000
28	D	52	THR	0	-0.047	0.015	18.097	0.020	0.020	0.000	0.000	0.000
29	D	53	SER	0	0.020	-0.015	19.794	-0.007	-0.007	0.000	0.000	0.000
30	D	54	VAL	0	-0.039	-0.022	22.611	0.011	0.011	0.000	0.000	0.000
31	D	55	LEU	0	0.007	0.020	25.419	-0.001	-0.001	0.000	0.000	0.000
32	D	56	ALA	0	-0.012	-0.015	28.649	0.004	0.004	0.000	0.000	0.000
33	D	57	GLY	0	0.012	0.012	30.530	-0.001	-0.001	0.000	0.000	0.000
34	D	58	VAL	0	-0.034	-0.029	33.693	0.001	0.001	0.000	0.000	0.000
35	D	59	TYR	0	-0.050	-0.019	36.277	0.000	0.000	0.000	0.000	0.000
36	D	60	GLY	0	0.087	0.042	38.977	0.003	0.003	0.000	0.000	0.000
37	D	61	PRO	0	-0.023	-0.011	39.881	0.000	0.000	0.000	0.000	0.000
38	D	62	ALA	0	0.043	0.039	41.936	0.002	0.002	0.000	0.000	0.000
39	D	63	GLU	-1	-0.842	-0.935	44.970	-0.018	-0.018	0.000	0.000	0.000
40	D	64	VAL	0	-0.068	-0.025	46.298	-0.001	-0.001	0.000	0.000	0.000
41	D	65	LYS	1	0.920	0.951	49.491	0.025	0.025	0.000	0.000	0.000
42	D	66	VAL	0	0.016	-0.004	52.599	-0.001	-0.001	0.000	0.000	0.000
43	D	67	SER	0	-0.004	0.006	51.176	-0.002	-0.002	0.000	0.000	0.000
44	D	68	LYS	1	0.825	0.904	53.196	0.015	0.015	0.000	0.000	0.000
45	D	69	GLU	-1	-0.772	-0.865	52.991	-0.014	-0.014	0.000	0.000	0.000
46	D	70	ILE	0	-0.030	-0.017	52.398	-0.001	-0.001	0.000	0.000	0.000
47	D	71	PHE	0	0.034	0.024	45.168	0.001	0.001	0.000	0.000	0.000
48	D	72	ASN	0	0.012	-0.022	47.638	0.001	0.001	0.000	0.000	0.000
49	D	73	LYS	1	0.888	0.958	40.990	0.011	0.011	0.000	0.000	0.000
50	D	74	ALA	0	0.071	0.048	40.824	-0.001	-0.001	0.000	0.000	0.000
51	D	75	THR	0	-0.012	-0.007	40.771	0.001	0.001	0.000	0.000	0.000
52	D	76	LEU	0	0.012	0.005	33.942	-0.002	-0.002	0.000	0.000	0.000
53	D	77	GLU	-1	-0.796	-0.868	37.706	-0.039	-0.039	0.000	0.000	0.000
54	D	78	VAL	0	0.013	-0.004	31.546	-0.002	-0.002	0.000	0.000	0.000
55	D	79	ILE	0	-0.046	-0.013	34.975	0.001	0.001	0.000	0.000	0.000
56	D	80	LEU	0	-0.005	-0.001	28.377	-0.004	-0.004	0.000	0.000	0.000
57	D	81	ARG	1	0.922	0.946	32.012	0.069	0.069	0.000	0.000	0.000
58	D	82	PRO	0	0.025	0.023	30.101	-0.007	-0.007	0.000	0.000	0.000
59	D	83	LYN	0	0.048	0.041	26.202	0.003	0.003	0.000	0.000	0.000
60	D	84	ILE	0	-0.022	-0.008	29.624	0.004	0.004	0.000	0.000	0.000
61	D	85	GLY	0	0.006	0.005	32.939	0.001	0.001	0.000	0.000	0.000
62	D	86	LEU	0	-0.001	-0.002	35.651	0.002	0.002	0.000	0.000	0.000
63	D	87	PRO	0	0.017	-0.003	34.641	-0.003	-0.003	0.000	0.000	0.000
64	D	88	GLY	0	0.044	0.029	34.750	0.005	0.005	0.000	0.000	0.000
65	D	89	VAL	0	0.020	-0.012	35.295	-0.001	-0.001	0.000	0.000	0.000
66	D	90	ALA	0	0.013	0.015	30.827	0.002	0.002	0.000	0.000	0.000
67	D	91	GLU	-1	-0.772	-0.857	30.251	-0.093	-0.093	0.000	0.000	0.000
68	D	92	LYS	1	0.841	0.908	32.459	0.047	0.047	0.000	0.000	0.000
69	D	93	SER	0	-0.082	-0.049	31.859	0.003	0.003	0.000	0.000	0.000
70	D	94	ARG	1	0.863	0.903	24.874	0.110	0.110	0.000	0.000	0.000
71	D	95	GLU	-1	-0.762	-0.879	29.404	-0.060	-0.060	0.000	0.000	0.000
72	D	96	ARG	1	0.929	0.973	31.661	0.031	0.031	0.000	0.000	0.000
73	D	97	LEU	0	0.023	0.012	27.044	0.004	0.004	0.000	0.000	0.000
74	D	98	ILE	0	0.002	0.038	26.430	0.004	0.004	0.000	0.000	0.000
75	D	99	ARG	1	0.835	0.908	28.940	0.040	0.040	0.000	0.000	0.000
76	D	100	ASN	0	-0.031	-0.037	32.011	0.003	0.003	0.000	0.000	0.000
77	D	101	THR	0	-0.032	-0.033	26.092	0.004	0.004	0.000	0.000	0.000
78	D	102	CYS	0	-0.042	-0.014	29.460	0.001	0.001	0.000	0.000	0.000
79	D	103	GLU	-1	-0.849	-0.934	31.188	-0.024	-0.024	0.000	0.000	0.000
80	D	104	ALA	0	-0.003	0.018	30.505	0.004	0.004	0.000	0.000	0.000
81	D	105	VAL	0	0.002	0.006	28.038	0.005	0.005	0.000	0.000	0.000
82	D	106	VAL	0	0.031	0.020	31.509	0.001	0.001	0.000	0.000	0.000
83	D	107	LEU	0	0.009	0.018	34.242	0.003	0.003	0.000	0.000	0.000
84	D	108	GLY	0	0.029	0.009	36.618	0.002	0.002	0.000	0.000	0.000
85	D	109	THR	0	-0.083	-0.060	37.628	0.002	0.002	0.000	0.000	0.000
86	D	110	LEU	0	-0.031	-0.013	40.039	0.002	0.002	0.000	0.000	0.000
87	D	111	HIS	0	0.020	0.018	42.296	0.002	0.002	0.000	0.000	0.000
88	D	112	PRO	0	-0.010	-0.005	44.850	-0.001	-0.001	0.000	0.000	0.000
89	D	113	ARG	1	0.859	0.929	47.515	0.015	0.015	0.000	0.000	0.000
90	D	114	THR	0	-0.042	-0.014	44.168	-0.001	-0.001	0.000	0.000	0.000
91	D	115	SER	0	-0.022	-0.019	42.780	0.001	0.001	0.000	0.000	0.000
92	D	116	ILE	0	0.047	0.030	36.769	-0.001	-0.001	0.000	0.000	0.000
93	D	117	THR	0	-0.049	-0.034	38.439	0.001	0.001	0.000	0.000	0.000
94	D	118	VAL	0	0.022	0.018	32.046	-0.001	-0.001	0.000	0.000	0.000
95	D	119	VAL	0	-0.044	-0.022	34.594	0.002	0.002	0.000	0.000	0.000
96	D	120	LEU	0	0.001	-0.007	27.922	-0.003	-0.003	0.000	0.000	0.000
97	D	121	GLN	0	-0.012	-0.015	30.032	0.001	0.001	0.000	0.000	0.000
98	D	122	VAL	0	0.036	0.011	25.337	-0.007	-0.007	0.000	0.000	0.000
99	D	123	VAL	0	-0.024	-0.011	26.394	0.004	0.004	0.000	0.000	0.000
100	D	124	SER	0	-0.011	-0.024	22.237	0.010	0.010	0.000	0.000	0.000
101	D	125	ASP	-1	-0.831	-0.930	21.658	-0.213	-0.213	0.000	0.000	0.000
102	D	126	ALA	0	-0.015	-0.001	18.363	-0.001	-0.001	0.000	0.000	0.000
103	D	127	GLY	0	0.043	0.036	17.022	-0.046	-0.046	0.000	0.000	0.000
104	D	128	SER	0	-0.032	-0.061	14.566	-0.001	-0.001	0.000	0.000	0.000
105	D	129	LEU	0	0.000	0.018	17.477	0.027	0.027	0.000	0.000	0.000
106	D	130	LEU	0	0.024	-0.007	21.292	0.014	0.014	0.000	0.000	0.000
107	D	131	ALA	0	-0.007	0.002	17.928	0.017	0.017	0.000	0.000	0.000
108	D	132	CYS	0	0.031	0.036	19.864	0.010	0.010	0.000	0.000	0.000
109	D	133	CYS	0	-0.061	-0.022	21.088	0.018	0.018	0.000	0.000	0.000
110	D	134	LEU	0	-0.011	-0.012	21.747	0.013	0.013	0.000	0.000	0.000
111	D	135	ASN	0	0.048	0.025	18.564	0.035	0.035	0.000	0.000	0.000
112	D	136	ALA	0	0.010	0.012	22.782	0.009	0.009	0.000	0.000	0.000
113	D	137	ALA	0	0.021	-0.001	25.597	0.010	0.010	0.000	0.000	0.000
114	D	138	CYS	0	-0.059	0.004	25.022	0.011	0.011	0.000	0.000	0.000
115	D	139	MET	0	0.036	0.000	24.399	0.008	0.008	0.000	0.000	0.000
116	D	140	ALA	0	0.018	0.018	27.403	0.006	0.006	0.000	0.000	0.000
117	D	141	LEU	0	-0.023	-0.024	30.482	0.006	0.006	0.000	0.000	0.000
118	D	142	VAL	0	-0.046	-0.026	28.048	0.005	0.005	0.000	0.000	0.000
119	D	143	ASP	-1	-0.782	-0.887	31.176	-0.066	-0.066	0.000	0.000	0.000
120	D	144	ALA	0	-0.023	-0.001	32.785	0.003	0.003	0.000	0.000	0.000
121	D	145	GLY	0	-0.013	0.001	34.833	0.004	0.004	0.000	0.000	0.000
122	D	146	VAL	0	-0.035	-0.011	34.941	0.005	0.005	0.000	0.000	0.000
123	D	147	PRO	0	-0.008	0.002	34.519	-0.001	-0.001	0.000	0.000	0.000
124	D	148	MET	0	-0.013	-0.012	30.128	0.000	0.000	0.000	0.000	0.000
125	D	149	ARG	1	0.832	0.899	31.482	0.011	0.011	0.000	0.000	0.000
126	D	150	ALA	0	-0.015	0.002	27.212	0.005	0.005	0.000	0.000	0.000
127	D	151	LEU	0	0.006	-0.001	24.812	-0.006	-0.006	0.000	0.000	0.000
128	D	152	PHE	0	0.032	-0.002	23.891	0.008	0.008	0.000	0.000	0.000
129	D	153	CYS	0	-0.042	0.007	18.873	-0.011	-0.011	0.000	0.000	0.000
130	D	154	GLY	0	0.015	0.001	19.785	0.020	0.020	0.000	0.000	0.000
131	D	155	VAL	0	-0.020	-0.014	14.314	-0.033	-0.033	0.000	0.000	0.000
132	D	156	ALA	0	0.021	0.007	14.674	0.044	0.044	0.000	0.000	0.000
133	D	157	CYS	0	-0.042	-0.024	11.732	-0.046	-0.046	0.000	0.000	0.000
134	D	158	ALA	0	0.017	0.015	11.991	0.064	0.064	0.000	0.000	0.000
135	D	159	LEU	0	0.030	0.014	11.584	-0.052	-0.052	0.000	0.000	0.000
136	D	160	ASP	-1	-0.689	-0.813	11.697	-0.074	-0.074	0.000	0.000	0.000
137	D	161	SER	0	-0.033	-0.054	14.168	0.025	0.025	0.000	0.000	0.000
138	D	162	ASP	-1	-0.915	-0.923	13.665	0.013	0.013	0.000	0.000	0.000
139	D	163	GLY	0	-0.061	-0.036	13.230	0.044	0.044	0.000	0.000	0.000
140	D	164	THR	0	-0.075	-0.051	7.319	0.101	0.101	0.000	0.000	0.000
141	D	165	LEU	0	-0.027	-0.009	7.787	-0.100	-0.100	0.000	0.000	0.000
142	D	166	VAL	0	0.007	-0.005	7.024	-0.175	-0.175	0.000	0.000	0.000
143	D	167	LEU	0	-0.014	-0.019	7.525	0.304	0.304	0.000	0.000	0.000
144	D	168	ASP	-1	-0.831	-0.871	9.199	-0.688	-0.688	0.000	0.000	0.000
145	D	169	PRO	0	0.000	0.022	11.438	-0.092	-0.092	0.000	0.000	0.000
146	D	170	THR	0	0.020	-0.005	12.422	-0.014	-0.014	0.000	0.000	0.000
147	D	171	SER	0	0.029	-0.001	14.767	0.012	0.012	0.000	0.000	0.000
148	D	172	LYS	1	0.818	0.905	13.813	0.370	0.370	0.000	0.000	0.000
149	D	173	GLN	0	0.068	0.027	10.321	0.125	0.125	0.000	0.000	0.000
150	D	174	GLU	-1	-0.848	-0.931	14.126	-0.234	-0.234	0.000	0.000	0.000
151	D	175	LYS	1	0.835	0.904	16.894	0.171	0.171	0.000	0.000	0.000
152	D	176	GLU	-1	-0.791	-0.870	14.926	-0.282	-0.282	0.000	0.000	0.000
153	D	177	ALA	0	-0.035	0.009	14.878	0.021	0.021	0.000	0.000	0.000
154	D	178	ARG	1	0.785	0.876	16.180	-0.003	-0.003	0.000	0.000	0.000
155	D	179	ALA	0	-0.032	-0.024	17.172	0.020	0.020	0.000	0.000	0.000
156	D	180	VAL	0	0.024	0.026	16.332	-0.030	-0.030	0.000	0.000	0.000
157	D	181	LEU	0	0.006	-0.001	15.627	0.030	0.030	0.000	0.000	0.000
158	D	182	THR	0	-0.046	-0.034	17.127	-0.045	-0.045	0.000	0.000	0.000
159	D	183	PHE	0	-0.001	-0.005	16.216	0.023	0.023	0.000	0.000	0.000
160	D	184	ALA	0	0.035	0.019	19.807	-0.021	-0.021	0.000	0.000	0.000
161	D	185	LEU	0	-0.033	-0.014	18.189	0.018	0.018	0.000	0.000	0.000
162	D	186	ASP	-1	-0.744	-0.880	22.036	-0.009	-0.009	0.000	0.000	0.000
163	D	187	SER	0	0.026	-0.008	22.158	0.007	0.007	0.000	0.000	0.000
164	D	188	VAL	0	-0.064	-0.018	22.788	0.008	0.008	0.000	0.000	0.000
165	D	189	GLU	-1	-0.815	-0.907	24.248	0.042	0.042	0.000	0.000	0.000
166	D	190	ARG	1	0.778	0.894	18.544	-0.050	-0.050	0.000	0.000	0.000
167	D	191	LYS	1	0.843	0.906	21.473	-0.027	-0.027	0.000	0.000	0.000
168	D	192	LEU	0	0.005	0.006	20.972	-0.012	-0.012	0.000	0.000	0.000
169	D	193	LEU	0	-0.037	-0.017	23.622	0.003	0.003	0.000	0.000	0.000
170	D	194	MET	0	-0.031	0.001	24.694	-0.003	-0.003	0.000	0.000	0.000
171	D	195	SER	0	0.021	0.006	22.830	-0.007	-0.007	0.000	0.000	0.000
172	D	196	SER	0	-0.008	-0.013	22.690	0.003	0.003	0.000	0.000	0.000
173	D	197	THR	0	0.009	0.012	20.501	-0.015	-0.015	0.000	0.000	0.000
174	D	198	LYS	1	0.889	0.954	21.639	0.074	0.074	0.000	0.000	0.000
175	D	199	GLY	0	0.034	0.008	20.875	-0.017	-0.017	0.000	0.000	0.000
176	D	200	LEU	0	-0.033	-0.004	21.024	0.011	0.011	0.000	0.000	0.000
177	D	201	TYR	0	-0.005	0.001	19.014	-0.003	-0.003	0.000	0.000	0.000
178	D	202	SER	0	0.002	-0.010	20.395	0.003	0.003	0.000	0.000	0.000
179	D	203	ASP	-1	-0.827	-0.931	20.698	0.113	0.113	0.000	0.000	0.000
180	D	204	THR	0	-0.007	-0.005	19.532	0.013	0.013	0.000	0.000	0.000
181	D	205	GLU	-1	-0.781	-0.863	16.258	0.084	0.084	0.000	0.000	0.000
182	D	206	LEU	0	0.002	-0.005	16.392	0.011	0.011	0.000	0.000	0.000
183	D	207	GLN	0	-0.026	-0.020	18.136	0.023	0.023	0.000	0.000	0.000
184	D	208	GLN	0	0.008	0.007	13.314	0.020	0.020	0.000	0.000	0.000
185	D	209	CYS	0	-0.029	-0.012	12.845	0.028	0.028	0.000	0.000	0.000
186	D	210	LEU	0	-0.008	0.009	13.899	-0.036	-0.036	0.000	0.000	0.000
187	D	211	ALA	0	0.033	0.017	15.052	-0.010	-0.010	0.000	0.000	0.000
188	D	212	ALA	0	-0.006	-0.009	10.255	0.027	0.027	0.000	0.000	0.000
189	D	213	ALA	0	0.018	0.009	11.904	-0.064	-0.064	0.000	0.000	0.000
190	D	214	GLN	0	0.017	0.008	14.256	-0.019	-0.019	0.000	0.000	0.000
191	D	215	ALA	0	-0.001	0.014	10.879	-0.036	-0.036	0.000	0.000	0.000
192	D	216	ALA	0	0.004	0.003	11.126	-0.050	-0.050	0.000	0.000	0.000
193	D	217	SER	0	0.000	-0.023	12.023	-0.041	-0.041	0.000	0.000	0.000
194	D	218	GLN	0	0.055	0.020	14.415	-0.014	-0.014	0.000	0.000	0.000
195	D	219	HIS	0	-0.023	0.014	8.870	-0.019	-0.019	0.000	0.000	0.000
196	D	220	VAL	0	0.036	0.032	13.808	-0.013	-0.013	0.000	0.000	0.000
197	D	221	PHE	0	0.010	0.010	16.522	0.005	0.005	0.000	0.000	0.000
198	D	222	ARG	1	0.850	0.901	12.364	-0.013	-0.013	0.000	0.000	0.000
199	D	223	PHE	0	0.045	0.028	16.378	0.003	0.003	0.000	0.000	0.000
200	D	224	TYR	0	-0.006	-0.029	18.273	0.003	0.003	0.000	0.000	0.000
201	D	225	ARG	1	0.957	0.977	21.445	0.026	0.026	0.000	0.000	0.000
202	D	226	GLU	-1	-0.831	-0.884	19.458	-0.111	-0.111	0.000	0.000	0.000
203	D	227	SER	0	0.005	-0.015	21.212	-0.001	-0.001	0.000	0.000	0.000
204	D	228	LEU	0	-0.021	-0.025	23.659	0.006	0.006	0.000	0.000	0.000
205	D	229	GLN	0	-0.007	0.001	24.227	0.002	0.002	0.000	0.000	0.000
206	D	230	ARG	1	0.794	0.882	22.585	0.100	0.100	0.000	0.000	0.000
207	D	231	ARG	1	0.838	0.921	25.207	0.113	0.113	0.000	0.000	0.000
208	D	232	TYR	0	0.041	0.026	30.201	0.005	0.005	0.000	0.000	0.000
209	D	233	SER	0	-0.061	-0.028	30.097	0.004	0.004	0.000	0.000	0.000
210	D	234	LYS	1	0.907	0.964	32.006	0.057	0.057	0.000	0.000	0.000

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