FMO DATABASE

FMODB ID: J23M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2300789.811888
FMO2-HF: Nuclear repulsion	2219939.455889
FMO2-HF: Total energy	-80850.355999
FMO2-MP2: Total energy	-81081.226

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.
0.245	1.473	-0.009	-0.545	-0.674	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 : 0.032 / 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	-0.022	-0.015	3.824	0.899	2.127	-0.009	-0.545	-0.674
4	D	28	LEU	0	-0.012	-0.005	5.404	-0.117	-0.117	0.000	0.000	0.000
5	D	29	ARG	1	0.864	0.909	8.812	0.383	0.383	0.000	0.000	0.000
6	D	30	HIS	0	0.030	0.015	10.886	0.067	0.067	0.000	0.000	0.000
7	D	31	PHE	0	0.044	0.002	13.405	0.035	0.035	0.000	0.000	0.000
8	D	32	ALA	0	-0.036	-0.009	15.675	0.022	0.022	0.000	0.000	0.000
9	D	33	CYS	0	-0.037	-0.018	19.441	0.006	0.006	0.000	0.000	0.000
10	D	34	GLU	-1	-0.884	-0.919	22.773	-0.105	-0.105	0.000	0.000	0.000
11	D	35	GLN	0	-0.020	-0.039	26.454	-0.002	-0.002	0.000	0.000	0.000
12	D	36	ASN	0	-0.031	0.000	28.982	0.000	0.000	0.000	0.000	0.000
13	D	37	LEU	0	-0.008	0.005	29.062	-0.001	-0.001	0.000	0.000	0.000
14	D	38	LEU	0	-0.026	-0.033	33.258	0.004	0.004	0.000	0.000	0.000
15	D	39	SER	0	0.052	0.025	36.086	0.002	0.002	0.000	0.000	0.000
16	D	40	ARG	1	0.870	0.946	39.241	0.040	0.040	0.000	0.000	0.000
17	D	41	PRO	0	-0.005	-0.014	36.788	0.003	0.003	0.000	0.000	0.000
18	D	42	ASP	-1	-0.867	-0.935	38.426	-0.033	-0.033	0.000	0.000	0.000
19	D	43	GLY	0	0.021	0.017	34.715	0.001	0.001	0.000	0.000	0.000
20	D	44	SER	0	-0.053	-0.001	32.729	-0.005	-0.005	0.000	0.000	0.000
21	D	45	ALA	0	0.024	0.023	27.429	0.001	0.001	0.000	0.000	0.000
22	D	46	SER	0	-0.036	-0.028	26.701	-0.004	-0.004	0.000	0.000	0.000
23	D	47	PHE	0	0.005	-0.002	18.081	0.002	0.002	0.000	0.000	0.000
24	D	48	LEU	0	0.039	-0.007	20.497	-0.002	-0.002	0.000	0.000	0.000
25	D	49	GLN	0	-0.059	-0.033	15.099	0.041	0.041	0.000	0.000	0.000
26	D	50	GLY	0	0.075	0.022	15.407	-0.027	-0.027	0.000	0.000	0.000
27	D	51	ASP	-1	-1.003	-0.979	16.215	-0.308	-0.308	0.000	0.000	0.000
28	D	52	THR	0	-0.026	-0.021	18.009	0.017	0.017	0.000	0.000	0.000
29	D	53	SER	0	0.056	0.002	19.806	-0.005	-0.005	0.000	0.000	0.000
30	D	54	VAL	0	-0.038	-0.009	22.424	0.007	0.007	0.000	0.000	0.000
31	D	55	LEU	0	0.023	0.026	25.469	0.000	0.000	0.000	0.000	0.000
32	D	56	ALA	0	-0.060	-0.044	28.290	0.003	0.003	0.000	0.000	0.000
33	D	57	GLY	0	-0.014	-0.014	30.095	0.002	0.002	0.000	0.000	0.000
34	D	58	VAL	0	0.003	-0.012	32.999	0.001	0.001	0.000	0.000	0.000
35	D	59	TYR	0	-0.074	-0.019	35.493	0.000	0.000	0.000	0.000	0.000
36	D	60	GLY	0	0.043	-0.008	37.915	0.002	0.002	0.000	0.000	0.000
37	D	61	PRO	0	-0.002	0.015	38.823	0.000	0.000	0.000	0.000	0.000
38	D	62	ALA	0	0.034	0.022	41.514	0.000	0.000	0.000	0.000	0.000
39	D	63	GLU	-1	-0.866	-0.933	44.615	-0.012	-0.012	0.000	0.000	0.000
40	D	64	VAL	0	-0.034	-0.015	46.080	-0.001	-0.001	0.000	0.000	0.000
41	D	65	LYS	1	0.956	0.976	49.017	0.021	0.021	0.000	0.000	0.000
42	D	66	VAL	0	-0.002	-0.003	52.529	0.000	0.000	0.000	0.000	0.000
43	D	67	SER	0	0.012	-0.003	50.903	-0.002	-0.002	0.000	0.000	0.000
44	D	68	LYS	1	0.814	0.898	52.932	0.012	0.012	0.000	0.000	0.000
45	D	69	GLU	-1	-0.783	-0.872	52.728	-0.012	-0.012	0.000	0.000	0.000
46	D	70	ILE	0	-0.012	-0.011	51.894	-0.001	-0.001	0.000	0.000	0.000
47	D	71	PHE	0	0.027	0.027	44.899	0.000	0.000	0.000	0.000	0.000
48	D	72	ASN	0	-0.019	-0.076	47.151	0.002	0.002	0.000	0.000	0.000
49	D	73	LYS	1	0.871	0.998	41.116	0.004	0.004	0.000	0.000	0.000
50	D	74	ALA	0	0.160	0.074	40.204	-0.001	-0.001	0.000	0.000	0.000
51	D	75	THR	0	-0.044	-0.024	40.447	0.001	0.001	0.000	0.000	0.000
52	D	76	LEU	0	0.018	0.013	33.262	-0.001	-0.001	0.000	0.000	0.000
53	D	77	GLU	-1	-0.854	-0.913	37.276	-0.039	-0.039	0.000	0.000	0.000
54	D	78	VAL	0	-0.004	-0.010	31.676	-0.001	-0.001	0.000	0.000	0.000
55	D	79	ILE	0	-0.057	-0.019	34.787	-0.001	-0.001	0.000	0.000	0.000
56	D	80	LEU	0	0.019	0.033	28.287	-0.002	-0.002	0.000	0.000	0.000
57	D	81	ARG	1	0.927	0.953	32.260	0.062	0.062	0.000	0.000	0.000
58	D	82	PRO	0	0.021	-0.004	30.163	-0.005	-0.005	0.000	0.000	0.000
59	D	83	LYN	0	0.047	0.030	25.760	0.001	0.001	0.000	0.000	0.000
60	D	84	ILE	0	-0.037	-0.009	29.459	0.006	0.006	0.000	0.000	0.000
61	D	85	GLY	0	0.010	-0.002	32.563	0.001	0.001	0.000	0.000	0.000
62	D	86	LEU	0	0.008	0.015	35.175	0.000	0.000	0.000	0.000	0.000
63	D	87	PRO	0	0.030	-0.005	34.611	-0.004	-0.004	0.000	0.000	0.000
64	D	88	GLY	0	0.040	0.031	34.196	0.004	0.004	0.000	0.000	0.000
65	D	89	VAL	0	0.035	-0.007	35.361	0.001	0.001	0.000	0.000	0.000
66	D	90	ALA	0	0.006	0.008	30.391	0.002	0.002	0.000	0.000	0.000
67	D	91	GLU	-1	-0.770	-0.867	30.116	-0.096	-0.096	0.000	0.000	0.000
68	D	92	LYS	1	0.891	0.952	32.163	0.047	0.047	0.000	0.000	0.000
69	D	93	SER	0	-0.069	-0.046	31.803	0.002	0.002	0.000	0.000	0.000
70	D	94	ARG	1	0.889	0.920	24.704	0.116	0.116	0.000	0.000	0.000
71	D	95	GLU	-1	-0.803	-0.902	29.442	-0.056	-0.056	0.000	0.000	0.000
72	D	96	ARG	1	0.933	0.966	31.651	0.034	0.034	0.000	0.000	0.000
73	D	97	LEU	0	0.029	0.017	26.782	0.004	0.004	0.000	0.000	0.000
74	D	98	ILE	0	0.006	0.039	26.058	0.005	0.005	0.000	0.000	0.000
75	D	99	ARG	1	0.882	0.929	29.027	0.040	0.040	0.000	0.000	0.000
76	D	100	ASN	0	-0.075	-0.053	31.425	0.002	0.002	0.000	0.000	0.000
77	D	101	THR	0	-0.046	-0.045	25.752	0.004	0.004	0.000	0.000	0.000
78	D	102	CYS	0	-0.035	-0.013	29.137	0.003	0.003	0.000	0.000	0.000
79	D	103	GLU	-1	-0.853	-0.912	31.017	-0.017	-0.017	0.000	0.000	0.000
80	D	104	ALA	0	-0.019	0.005	30.193	0.004	0.004	0.000	0.000	0.000
81	D	105	VAL	0	0.032	0.015	27.454	0.006	0.006	0.000	0.000	0.000
82	D	106	VAL	0	0.025	0.012	30.923	0.002	0.002	0.000	0.000	0.000
83	D	107	LEU	0	0.036	0.032	33.694	0.002	0.002	0.000	0.000	0.000
84	D	108	GLY	0	0.062	0.018	35.935	0.001	0.001	0.000	0.000	0.000
85	D	109	THR	0	-0.107	-0.071	37.155	0.001	0.001	0.000	0.000	0.000
86	D	110	LEU	0	-0.066	-0.044	39.484	0.001	0.001	0.000	0.000	0.000
87	D	111	HIS	0	0.004	0.016	41.599	0.001	0.001	0.000	0.000	0.000
88	D	112	PRO	0	0.013	-0.024	44.108	-0.001	-0.001	0.000	0.000	0.000
89	D	113	ARG	1	0.830	0.958	46.826	0.007	0.007	0.000	0.000	0.000
90	D	114	THR	0	-0.018	-0.008	42.659	-0.002	-0.002	0.000	0.000	0.000
91	D	115	SER	0	-0.031	-0.013	42.722	0.001	0.001	0.000	0.000	0.000
92	D	116	ILE	0	0.006	0.010	36.779	0.000	0.000	0.000	0.000	0.000
93	D	117	THR	0	-0.025	-0.013	37.859	0.000	0.000	0.000	0.000	0.000
94	D	118	VAL	0	0.028	0.011	31.363	-0.001	-0.001	0.000	0.000	0.000
95	D	119	VAL	0	-0.030	-0.019	33.824	0.001	0.001	0.000	0.000	0.000
96	D	120	LEU	0	-0.011	-0.004	28.111	-0.003	-0.003	0.000	0.000	0.000
97	D	121	GLN	0	0.016	-0.004	29.894	-0.001	-0.001	0.000	0.000	0.000
98	D	122	VAL	0	0.019	0.016	25.812	-0.007	-0.007	0.000	0.000	0.000
99	D	123	VAL	0	-0.034	-0.006	26.251	0.004	0.004	0.000	0.000	0.000
100	D	124	SER	0	-0.056	-0.046	21.998	0.006	0.006	0.000	0.000	0.000
101	D	125	ASP	-1	-0.815	-0.899	21.754	-0.212	-0.212	0.000	0.000	0.000
102	D	126	ALA	0	0.001	-0.014	18.163	-0.003	-0.003	0.000	0.000	0.000
103	D	127	GLY	0	0.005	0.023	16.230	-0.050	-0.050	0.000	0.000	0.000
104	D	128	SER	0	-0.019	-0.057	14.353	0.003	0.003	0.000	0.000	0.000
105	D	129	LEU	0	0.012	0.018	17.152	0.032	0.032	0.000	0.000	0.000
106	D	130	LEU	0	0.010	-0.017	20.892	0.012	0.012	0.000	0.000	0.000
107	D	131	ALA	0	-0.012	-0.002	17.747	0.017	0.017	0.000	0.000	0.000
108	D	132	CYS	0	0.028	0.044	19.653	0.019	0.019	0.000	0.000	0.000
109	D	133	CYS	0	-0.036	-0.012	20.892	0.019	0.019	0.000	0.000	0.000
110	D	134	LEU	0	-0.006	0.018	21.435	0.015	0.015	0.000	0.000	0.000
111	D	135	ASN	0	0.112	0.042	18.841	0.028	0.028	0.000	0.000	0.000
112	D	136	ALA	0	0.018	0.030	22.776	0.009	0.009	0.000	0.000	0.000
113	D	137	ALA	0	0.042	-0.006	25.157	0.010	0.010	0.000	0.000	0.000
114	D	138	CYS	0	-0.086	-0.019	24.840	0.012	0.012	0.000	0.000	0.000
115	D	139	MET	0	-0.002	-0.009	23.748	0.010	0.010	0.000	0.000	0.000
116	D	140	ALA	0	0.004	0.004	27.237	0.005	0.005	0.000	0.000	0.000
117	D	141	LEU	0	-0.031	-0.031	29.951	0.005	0.005	0.000	0.000	0.000
118	D	142	VAL	0	-0.018	-0.029	27.138	0.004	0.004	0.000	0.000	0.000
119	D	143	ASP	-1	-0.790	-0.891	30.404	-0.044	-0.044	0.000	0.000	0.000
120	D	144	ALA	0	-0.032	-0.001	32.254	0.003	0.003	0.000	0.000	0.000
121	D	145	GLY	0	-0.034	-0.030	34.028	0.003	0.003	0.000	0.000	0.000
122	D	146	VAL	0	-0.062	-0.016	34.813	0.004	0.004	0.000	0.000	0.000
123	D	147	PRO	0	-0.020	0.000	34.418	0.001	0.001	0.000	0.000	0.000
124	D	148	MET	0	0.032	0.016	29.872	-0.002	-0.002	0.000	0.000	0.000
125	D	149	ARG	1	0.809	0.907	31.292	-0.002	-0.002	0.000	0.000	0.000
126	D	150	ALA	0	-0.022	-0.014	27.050	0.005	0.005	0.000	0.000	0.000
127	D	151	LEU	0	0.018	-0.005	24.414	-0.007	-0.007	0.000	0.000	0.000
128	D	152	PHE	0	0.050	0.001	23.277	0.009	0.009	0.000	0.000	0.000
129	D	153	CYS	0	-0.079	-0.013	18.261	-0.008	-0.008	0.000	0.000	0.000
130	D	154	GLY	0	0.043	0.018	19.135	0.016	0.016	0.000	0.000	0.000
131	D	155	VAL	0	-0.050	-0.023	13.770	-0.027	-0.027	0.000	0.000	0.000
132	D	156	ALA	0	0.028	0.004	14.225	0.037	0.037	0.000	0.000	0.000
133	D	157	CYS	0	-0.051	-0.029	11.726	-0.052	-0.052	0.000	0.000	0.000
134	D	158	ALA	0	0.006	-0.004	11.773	0.072	0.072	0.000	0.000	0.000
135	D	159	LEU	0	0.049	0.033	11.484	-0.074	-0.074	0.000	0.000	0.000
136	D	160	ASP	-1	-0.657	-0.833	11.841	-0.259	-0.259	0.000	0.000	0.000
137	D	161	SER	0	-0.097	-0.056	14.369	0.034	0.034	0.000	0.000	0.000
138	D	162	ASP	-1	-0.864	-0.926	13.544	-0.091	-0.091	0.000	0.000	0.000
139	D	163	GLY	0	-0.123	-0.046	13.405	0.031	0.031	0.000	0.000	0.000
140	D	164	THR	0	-0.016	-0.016	7.791	0.050	0.050	0.000	0.000	0.000
141	D	165	LEU	0	-0.036	-0.006	7.758	-0.036	-0.036	0.000	0.000	0.000
142	D	166	VAL	0	-0.008	-0.018	6.606	-0.245	-0.245	0.000	0.000	0.000
143	D	167	LEU	0	-0.011	-0.017	7.180	0.392	0.392	0.000	0.000	0.000
144	D	168	ASP	-1	-0.832	-0.846	8.931	-0.638	-0.638	0.000	0.000	0.000
145	D	169	PRO	0	-0.011	0.008	11.176	-0.089	-0.089	0.000	0.000	0.000
146	D	170	THR	0	-0.018	-0.012	12.347	-0.033	-0.033	0.000	0.000	0.000
147	D	171	SER	0	0.100	0.051	14.441	0.028	0.028	0.000	0.000	0.000
148	D	172	LYS	1	0.782	0.889	13.738	0.429	0.429	0.000	0.000	0.000
149	D	173	GLN	0	0.082	0.008	9.498	0.146	0.146	0.000	0.000	0.000
150	D	174	GLU	-1	-0.863	-0.943	13.993	-0.247	-0.247	0.000	0.000	0.000
151	D	175	LYS	1	0.855	0.926	16.878	0.205	0.205	0.000	0.000	0.000
152	D	176	GLU	-1	-0.831	-0.887	15.092	-0.332	-0.332	0.000	0.000	0.000
153	D	177	ALA	0	-0.027	0.014	14.662	0.011	0.011	0.000	0.000	0.000
154	D	178	ARG	1	0.797	0.890	16.365	0.104	0.104	0.000	0.000	0.000
155	D	179	ALA	0	-0.056	-0.042	16.614	0.029	0.029	0.000	0.000	0.000
156	D	180	VAL	0	0.044	0.035	16.074	-0.040	-0.040	0.000	0.000	0.000
157	D	181	LEU	0	-0.033	-0.021	15.830	0.038	0.038	0.000	0.000	0.000
158	D	182	THR	0	-0.001	0.002	16.756	-0.041	-0.041	0.000	0.000	0.000
159	D	183	PHE	0	-0.026	-0.022	16.162	0.021	0.021	0.000	0.000	0.000
160	D	184	ALA	0	0.008	0.006	19.721	-0.010	-0.010	0.000	0.000	0.000
161	D	185	LEU	0	-0.049	-0.027	17.941	0.018	0.018	0.000	0.000	0.000
162	D	186	ASP	-1	-0.754	-0.886	21.761	0.020	0.020	0.000	0.000	0.000
163	D	187	SER	0	0.047	0.033	22.023	0.008	0.008	0.000	0.000	0.000
164	D	188	VAL	0	-0.110	-0.047	22.928	0.012	0.012	0.000	0.000	0.000
165	D	189	GLU	-1	-0.794	-0.891	24.530	0.062	0.062	0.000	0.000	0.000
166	D	190	ARG	1	0.842	0.947	18.111	-0.116	-0.116	0.000	0.000	0.000
167	D	191	LYS	1	0.837	0.849	21.540	-0.050	-0.050	0.000	0.000	0.000
168	D	192	LEU	0	0.002	0.005	20.487	-0.011	-0.011	0.000	0.000	0.000
169	D	193	LEU	0	-0.054	0.003	23.096	-0.002	-0.002	0.000	0.000	0.000
170	D	194	MET	0	0.012	0.011	24.361	-0.009	-0.009	0.000	0.000	0.000
171	D	195	SER	0	0.007	0.015	22.084	-0.008	-0.008	0.000	0.000	0.000
172	D	196	SER	0	-0.007	-0.006	22.554	0.005	0.005	0.000	0.000	0.000
173	D	197	THR	0	0.009	0.011	20.115	-0.011	-0.011	0.000	0.000	0.000
174	D	198	LYS	1	0.909	0.959	21.951	0.090	0.090	0.000	0.000	0.000
175	D	199	GLY	0	0.057	0.015	20.697	-0.020	-0.020	0.000	0.000	0.000
176	D	200	LEU	0	-0.052	-0.017	20.675	0.013	0.013	0.000	0.000	0.000
177	D	201	TYR	0	-0.003	0.015	18.631	0.000	0.000	0.000	0.000	0.000
178	D	202	SER	0	0.055	0.017	20.343	0.006	0.006	0.000	0.000	0.000
179	D	203	ASP	-1	-0.831	-0.931	20.784	0.071	0.071	0.000	0.000	0.000
180	D	204	THR	0	0.045	0.014	19.244	0.006	0.006	0.000	0.000	0.000
181	D	205	GLU	-1	-0.960	-0.977	16.744	-0.017	-0.017	0.000	0.000	0.000
182	D	206	LEU	0	-0.018	-0.013	16.697	0.010	0.010	0.000	0.000	0.000
183	D	207	GLN	0	-0.008	0.011	17.350	0.026	0.026	0.000	0.000	0.000
184	D	208	GLN	0	0.059	0.035	12.506	-0.004	-0.004	0.000	0.000	0.000
185	D	209	CYS	0	0.038	0.016	12.439	0.021	0.021	0.000	0.000	0.000
186	D	210	LEU	0	0.071	0.043	13.492	-0.010	-0.010	0.000	0.000	0.000
187	D	211	ALA	0	0.081	0.032	15.208	0.003	0.003	0.000	0.000	0.000
188	D	212	ALA	0	-0.072	-0.027	10.126	0.051	0.051	0.000	0.000	0.000
189	D	213	ALA	0	-0.046	-0.033	12.135	-0.009	-0.009	0.000	0.000	0.000
190	D	214	GLN	0	-0.024	-0.010	13.768	-0.011	-0.011	0.000	0.000	0.000
191	D	215	ALA	0	0.039	0.041	10.807	-0.033	-0.033	0.000	0.000	0.000
192	D	216	ALA	0	0.015	0.005	10.709	-0.021	-0.021	0.000	0.000	0.000
193	D	217	SER	0	0.013	-0.026	11.557	-0.038	-0.038	0.000	0.000	0.000
194	D	218	GLN	0	0.038	0.000	14.108	-0.018	-0.018	0.000	0.000	0.000
195	D	219	HIS	0	-0.012	0.013	8.746	-0.048	-0.048	0.000	0.000	0.000
196	D	220	VAL	0	0.023	0.048	13.649	-0.015	-0.015	0.000	0.000	0.000
197	D	221	PHE	0	0.025	0.007	15.926	-0.001	-0.001	0.000	0.000	0.000
198	D	222	ARG	1	0.823	0.884	12.002	-0.198	-0.198	0.000	0.000	0.000
199	D	223	PHE	0	-0.004	-0.005	15.993	-0.003	-0.003	0.000	0.000	0.000
200	D	224	TYR	0	-0.018	-0.016	17.786	-0.003	-0.003	0.000	0.000	0.000
201	D	225	ARG	1	0.985	0.999	21.217	-0.034	-0.034	0.000	0.000	0.000
202	D	226	GLU	-1	-0.784	-0.870	19.235	-0.040	-0.040	0.000	0.000	0.000
203	D	227	SER	0	0.037	0.011	20.827	-0.005	-0.005	0.000	0.000	0.000
204	D	228	LEU	0	-0.049	-0.032	23.239	0.001	0.001	0.000	0.000	0.000
205	D	229	GLN	0	-0.029	-0.024	24.412	-0.001	-0.001	0.000	0.000	0.000
206	D	230	ARG	1	0.799	0.890	22.298	0.043	0.043	0.000	0.000	0.000
207	D	231	ARG	1	0.884	0.972	24.709	0.077	0.077	0.000	0.000	0.000
208	D	232	TYR	0	0.038	0.012	29.818	0.002	0.002	0.000	0.000	0.000
209	D	233	SER	0	-0.048	-0.027	29.286	0.004	0.004	0.000	0.000	0.000
210	D	234	LYS	1	0.871	0.950	31.279	0.032	0.032	0.000	0.000	0.000

Top

Graph

Manual

About

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