FMO DATABASE

FMODB ID: 52MKZ

Calculation Name: 2NQ2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NQ2

Chain ID: C

ChEMBL ID:

UniProt ID: Q57130

Base Structure: X-ray

Registration Date: 2023-09-20

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3208560.190039
FMO2-HF: Nuclear repulsion	3110552.175098
FMO2-HF: Total energy	-98008.014941
FMO2-MP2: Total energy	-98297.354344

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:2:ASN)

Summations of interaction energy for fragment #1(C:2: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.
1.192	5.38	0.096	-1.77	-2.512	0.005

Interaction energy analysis for fragmet #1(C:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.021

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	4	ALA	0	-0.048	-0.021	3.860	-4.219	-2.067	-0.001	-1.201	-0.949	0.006
4	C	5	LEU	0	-0.020	-0.009	6.602	0.144	0.144	0.000	0.000	0.000	0.000
5	C	6	SER	0	-0.031	-0.043	8.588	0.401	0.401	0.000	0.000	0.000	0.000
6	C	7	VAL	0	-0.012	0.007	10.434	-0.177	-0.177	0.000	0.000	0.000	0.000
7	C	8	GLU	-1	-0.787	-0.867	11.669	1.431	1.431	0.000	0.000	0.000	0.000
8	C	9	ASN	0	-0.017	-0.043	15.682	-0.095	-0.095	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.005	0.025	18.584	-0.047	-0.047	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.006	0.004	20.404	-0.024	-0.024	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.021	-0.027	22.621	-0.002	-0.002	0.000	0.000	0.000	0.000
12	C	13	TYR	0	-0.005	-0.013	26.471	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	14	TYR	0	-0.014	-0.011	29.305	-0.004	-0.004	0.000	0.000	0.000	0.000
14	C	15	GLN	0	0.044	0.002	31.057	-0.009	-0.009	0.000	0.000	0.000	0.000
15	C	16	ALA	0	-0.017	0.004	34.163	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.829	-0.904	33.964	0.057	0.057	0.000	0.000	0.000	0.000
17	C	18	ASN	0	-0.057	-0.009	35.680	0.007	0.007	0.000	0.000	0.000	0.000
18	C	19	PHE	0	-0.002	0.012	29.471	0.003	0.003	0.000	0.000	0.000	0.000
19	C	20	LEU	0	-0.031	-0.034	28.697	0.000	0.000	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.010	0.020	25.048	0.002	0.002	0.000	0.000	0.000	0.000
21	C	22	GLN	0	0.008	-0.014	25.298	0.016	0.016	0.000	0.000	0.000	0.000
22	C	23	GLN	0	-0.001	0.001	22.083	0.011	0.011	0.000	0.000	0.000	0.000
23	C	24	LEU	0	0.009	0.022	19.155	0.023	0.023	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.042	-0.026	16.440	0.123	0.123	0.000	0.000	0.000	0.000
25	C	26	PHE	0	-0.003	-0.008	13.650	-0.074	-0.074	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.867	-0.918	8.508	1.805	1.805	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.005	-0.001	8.542	-0.274	-0.274	0.000	0.000	0.000	0.000
28	C	29	ASN	0	-0.025	-0.029	3.171	0.747	1.374	0.017	-0.221	-0.422	0.000
29	C	30	LYS	1	0.869	0.938	2.900	3.176	4.471	0.081	-0.342	-1.034	-0.001
30	C	31	GLY	0	0.095	0.061	4.682	-0.398	-0.284	-0.001	-0.006	-0.107	0.000
31	C	32	ASP	-1	-0.832	-0.877	7.444	-0.480	-0.480	0.000	0.000	0.000	0.000
32	C	33	ILE	0	0.004	0.003	9.304	0.054	0.054	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.032	-0.009	13.098	0.079	0.079	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.003	0.010	14.814	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	36	VAL	0	-0.014	-0.025	18.607	0.039	0.039	0.000	0.000	0.000	0.000
36	C	37	LEU	0	0.001	0.007	20.788	-0.008	-0.008	0.000	0.000	0.000	0.000
37	C	38	GLY	0	0.063	0.006	23.776	0.022	0.022	0.000	0.000	0.000	0.000
38	C	39	GLN	0	0.026	0.007	27.241	-0.008	-0.008	0.000	0.000	0.000	0.000
39	C	40	ASN	0	0.033	0.002	30.329	0.001	0.001	0.000	0.000	0.000	0.000
40	C	41	GLY	0	0.037	0.029	31.426	0.005	0.005	0.000	0.000	0.000	0.000
41	C	42	CYS	0	-0.056	-0.007	27.953	0.008	0.008	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.044	0.010	27.910	0.012	0.012	0.000	0.000	0.000	0.000
43	C	44	LYS	1	0.750	0.846	24.662	0.013	0.013	0.000	0.000	0.000	0.000
44	C	45	SER	0	-0.036	-0.010	24.491	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	46	THR	0	0.060	0.021	25.173	0.000	0.000	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.012	0.006	19.234	0.019	0.019	0.000	0.000	0.000	0.000
47	C	48	LEU	0	0.025	0.004	20.045	0.019	0.019	0.000	0.000	0.000	0.000
48	C	49	ASP	-1	-0.825	-0.915	21.225	0.055	0.055	0.000	0.000	0.000	0.000
49	C	50	LEU	0	-0.059	-0.026	20.775	0.010	0.010	0.000	0.000	0.000	0.000
50	C	51	LEU	0	-0.038	-0.020	15.513	0.038	0.038	0.000	0.000	0.000	0.000
51	C	52	LEU	0	-0.040	-0.015	17.382	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	53	GLY	0	-0.025	0.002	19.902	-0.010	-0.010	0.000	0.000	0.000	0.000
53	C	54	ILE	0	-0.041	-0.016	21.025	-0.006	-0.006	0.000	0.000	0.000	0.000
54	C	55	HIS	0	-0.053	-0.037	24.310	-0.019	-0.019	0.000	0.000	0.000	0.000
55	C	56	ARG	1	0.967	0.981	23.182	-0.202	-0.202	0.000	0.000	0.000	0.000
56	C	57	PRO	0	0.025	0.034	20.773	-0.028	-0.028	0.000	0.000	0.000	0.000
57	C	58	ILE	0	-0.059	-0.033	24.020	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	59	GLN	0	-0.026	-0.021	23.819	0.003	0.003	0.000	0.000	0.000	0.000
59	C	60	GLY	0	0.060	0.028	19.835	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	61	LYS	1	0.756	0.888	11.564	-1.350	-1.350	0.000	0.000	0.000	0.000
61	C	62	ILE	0	0.027	0.008	14.514	0.030	0.030	0.000	0.000	0.000	0.000
62	C	63	GLU	-1	-0.849	-0.897	10.208	1.473	1.473	0.000	0.000	0.000	0.000
63	C	64	VAL	0	0.034	0.015	10.180	0.106	0.106	0.000	0.000	0.000	0.000
64	C	65	TYR	0	-0.049	-0.052	5.881	0.632	0.632	0.000	0.000	0.000	0.000
65	C	66	GLN	0	0.019	0.002	6.567	-0.566	-0.566	0.000	0.000	0.000	0.000
66	C	67	SER	0	0.025	0.027	9.020	0.142	0.142	0.000	0.000	0.000	0.000
67	C	68	ILE	0	0.039	0.028	12.745	-0.077	-0.077	0.000	0.000	0.000	0.000
68	C	69	GLY	0	0.015	0.006	14.529	0.001	0.001	0.000	0.000	0.000	0.000
69	C	70	PHE	0	-0.016	-0.019	17.627	0.007	0.007	0.000	0.000	0.000	0.000
70	C	71	VAL	0	-0.009	0.006	20.445	-0.007	-0.007	0.000	0.000	0.000	0.000
71	C	72	PRO	0	0.004	0.010	22.965	0.010	0.010	0.000	0.000	0.000	0.000
72	C	73	GLN	0	0.024	0.023	26.103	-0.010	-0.010	0.000	0.000	0.000	0.000
73	C	74	PHE	0	-0.022	-0.018	28.136	-0.006	-0.006	0.000	0.000	0.000	0.000
74	C	75	PHE	0	0.042	0.007	30.235	0.000	0.000	0.000	0.000	0.000	0.000
75	C	76	SER	0	-0.015	-0.014	32.200	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	77	SER	0	0.007	-0.007	35.771	0.002	0.002	0.000	0.000	0.000	0.000
77	C	78	PRO	0	-0.002	0.014	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	79	PHE	0	-0.022	-0.009	38.891	0.001	0.001	0.000	0.000	0.000	0.000
79	C	80	ALA	0	0.065	0.037	39.297	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	81	TYR	0	-0.024	-0.015	35.525	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	82	SER	0	-0.039	-0.045	36.436	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	83	VAL	0	0.006	-0.007	31.404	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	84	LEU	0	0.009	0.006	31.089	-0.007	-0.007	0.000	0.000	0.000	0.000
84	C	85	ASP	-1	-0.838	-0.888	31.146	-0.107	-0.107	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.001	-0.007	29.761	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	87	VAL	0	0.007	0.006	25.998	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	88	LEU	0	-0.014	-0.011	26.611	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	89	MET	0	-0.044	-0.007	27.870	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	90	GLY	0	0.017	0.021	24.086	0.006	0.006	0.000	0.000	0.000	0.000
90	C	91	ARG	1	0.746	0.841	21.652	0.247	0.247	0.000	0.000	0.000	0.000
91	C	92	SER	0	-0.013	-0.004	24.891	0.008	0.008	0.000	0.000	0.000	0.000
92	C	93	THR	0	-0.015	-0.012	20.014	0.016	0.016	0.000	0.000	0.000	0.000
93	C	94	HIS	0	-0.043	-0.009	19.616	0.024	0.024	0.000	0.000	0.000	0.000
94	C	95	ILE	0	-0.062	-0.036	24.174	0.004	0.004	0.000	0.000	0.000	0.000
95	C	96	ASN	0	0.030	0.018	27.795	0.001	0.001	0.000	0.000	0.000	0.000
96	C	97	THR	0	0.049	0.018	29.145	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	98	PHE	0	0.031	0.017	31.467	0.003	0.003	0.000	0.000	0.000	0.000
98	C	99	ALA	0	-0.052	-0.008	31.253	0.001	0.001	0.000	0.000	0.000	0.000
99	C	100	LYS	1	0.910	0.940	32.896	0.088	0.088	0.000	0.000	0.000	0.000
100	C	101	PRO	0	0.038	0.032	30.292	-0.007	-0.007	0.000	0.000	0.000	0.000
101	C	102	LYS	1	0.841	0.909	28.283	0.166	0.166	0.000	0.000	0.000	0.000
102	C	103	SER	0	0.020	-0.004	30.743	-0.007	-0.007	0.000	0.000	0.000	0.000
103	C	104	HIS	0	0.037	0.014	23.059	-0.007	-0.007	0.000	0.000	0.000	0.000
104	C	105	ASP	-1	-0.720	-0.846	26.266	-0.199	-0.199	0.000	0.000	0.000	0.000
105	C	106	TYR	0	0.008	-0.009	27.552	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	107	GLN	0	0.012	0.018	26.319	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	108	VAL	0	-0.006	0.005	21.963	-0.006	-0.006	0.000	0.000	0.000	0.000
108	C	109	ALA	0	0.015	0.000	24.851	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	110	MET	0	-0.060	-0.030	27.062	0.007	0.007	0.000	0.000	0.000	0.000
110	C	111	GLN	0	0.041	0.018	21.960	0.017	0.017	0.000	0.000	0.000	0.000
111	C	112	ALA	0	0.000	0.009	23.034	-0.013	-0.013	0.000	0.000	0.000	0.000
112	C	113	LEU	0	-0.018	-0.020	24.010	0.002	0.002	0.000	0.000	0.000	0.000
113	C	114	ASP	-1	-0.867	-0.909	26.996	-0.193	-0.193	0.000	0.000	0.000	0.000
114	C	115	TYR	0	-0.044	-0.039	18.481	0.006	0.006	0.000	0.000	0.000	0.000
115	C	116	LEU	0	-0.031	-0.011	22.205	0.003	0.003	0.000	0.000	0.000	0.000
116	C	117	ASN	0	-0.063	-0.019	25.510	0.027	0.027	0.000	0.000	0.000	0.000
117	C	118	LEU	0	-0.028	-0.029	28.001	0.019	0.019	0.000	0.000	0.000	0.000
118	C	119	THR	0	-0.003	-0.033	30.515	0.008	0.008	0.000	0.000	0.000	0.000
119	C	120	HIS	0	-0.031	-0.011	32.179	0.005	0.005	0.000	0.000	0.000	0.000
120	C	121	LEU	0	-0.001	-0.011	32.996	0.010	0.010	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.031	0.021	32.986	0.006	0.006	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.925	0.952	34.240	0.111	0.111	0.000	0.000	0.000	0.000
123	C	124	ARG	1	0.885	0.958	36.863	0.093	0.093	0.000	0.000	0.000	0.000
124	C	125	GLU	-1	-0.775	-0.866	37.372	-0.071	-0.071	0.000	0.000	0.000	0.000
125	C	126	PHE	0	0.060	0.028	31.217	0.000	0.000	0.000	0.000	0.000	0.000
126	C	127	THR	0	-0.056	-0.049	36.482	0.000	0.000	0.000	0.000	0.000	0.000
127	C	128	SER	0	-0.080	-0.049	38.985	0.002	0.002	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.012	-0.004	34.424	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	130	SER	0	0.046	0.022	34.802	0.004	0.004	0.000	0.000	0.000	0.000
130	C	131	GLY	0	0.055	0.021	33.796	-0.004	-0.004	0.000	0.000	0.000	0.000
131	C	132	GLY	0	0.062	0.030	30.392	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	133	GLN	0	0.048	0.019	29.665	-0.005	-0.005	0.000	0.000	0.000	0.000
133	C	134	ARG	1	0.859	0.935	30.252	0.066	0.066	0.000	0.000	0.000	0.000
134	C	135	GLN	0	0.005	0.001	25.059	-0.019	-0.019	0.000	0.000	0.000	0.000
135	C	136	LEU	0	0.052	0.024	25.038	-0.014	-0.014	0.000	0.000	0.000	0.000
136	C	137	ILE	0	-0.011	-0.009	25.599	-0.016	-0.016	0.000	0.000	0.000	0.000
137	C	138	LEU	0	-0.062	-0.030	26.111	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	139	ILE	0	0.049	0.019	20.395	-0.010	-0.010	0.000	0.000	0.000	0.000
139	C	140	ALA	0	0.012	0.010	21.830	-0.026	-0.026	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.839	0.917	23.518	0.108	0.108	0.000	0.000	0.000	0.000
141	C	142	ALA	0	0.016	0.025	19.518	-0.004	-0.004	0.000	0.000	0.000	0.000
142	C	143	ILE	0	0.029	0.033	18.648	-0.029	-0.029	0.000	0.000	0.000	0.000
143	C	144	ALA	0	0.005	-0.003	19.639	-0.026	-0.026	0.000	0.000	0.000	0.000
144	C	145	SER	0	-0.062	-0.039	19.327	0.002	0.002	0.000	0.000	0.000	0.000
145	C	146	GLU	-1	-0.840	-0.898	16.594	-0.374	-0.374	0.000	0.000	0.000	0.000
146	C	147	CYS	0	-0.065	-0.019	14.710	-0.083	-0.083	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.861	0.904	9.891	0.649	0.649	0.000	0.000	0.000	0.000
148	C	149	LEU	0	0.008	0.026	10.436	-0.158	-0.158	0.000	0.000	0.000	0.000
149	C	150	ILE	0	0.022	0.001	12.111	0.117	0.117	0.000	0.000	0.000	0.000
150	C	151	LEU	0	0.022	0.010	15.433	0.002	0.002	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.019	-0.020	17.815	-0.005	-0.005	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.836	-0.927	20.968	-0.014	-0.014	0.000	0.000	0.000	0.000
153	C	154	GLU	-1	-0.780	-0.857	24.222	-0.040	-0.040	0.000	0.000	0.000	0.000
154	C	155	PRO	0	-0.004	0.008	22.036	0.002	0.002	0.000	0.000	0.000	0.000
155	C	156	THR	0	-0.015	-0.038	24.738	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	157	SER	0	-0.027	-0.050	27.413	0.002	0.002	0.000	0.000	0.000	0.000
157	C	158	ALA	0	-0.010	0.010	30.072	0.008	0.008	0.000	0.000	0.000	0.000
158	C	159	LEU	0	-0.064	-0.015	28.262	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	160	ASP	-1	-0.821	-0.887	32.235	-0.088	-0.088	0.000	0.000	0.000	0.000
160	C	161	LEU	0	0.033	-0.007	31.962	-0.007	-0.007	0.000	0.000	0.000	0.000
161	C	162	ALA	0	0.022	0.029	30.941	-0.007	-0.007	0.000	0.000	0.000	0.000
162	C	163	ASN	0	-0.037	-0.060	29.867	-0.019	-0.019	0.000	0.000	0.000	0.000
163	C	164	GLN	0	-0.052	-0.029	27.619	-0.013	-0.013	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.911	-0.946	26.105	-0.159	-0.159	0.000	0.000	0.000	0.000
165	C	166	ILE	0	0.015	0.012	25.366	-0.018	-0.018	0.000	0.000	0.000	0.000
166	C	167	VAL	0	-0.009	-0.007	23.095	-0.023	-0.023	0.000	0.000	0.000	0.000
167	C	168	LEU	0	-0.019	-0.014	21.683	-0.025	-0.025	0.000	0.000	0.000	0.000
168	C	169	SER	0	0.022	0.005	20.448	-0.032	-0.032	0.000	0.000	0.000	0.000
169	C	170	LEU	0	-0.029	-0.005	19.913	-0.031	-0.031	0.000	0.000	0.000	0.000
170	C	171	LEU	0	-0.028	-0.021	17.516	-0.048	-0.048	0.000	0.000	0.000	0.000
171	C	172	ILE	0	0.030	0.014	15.772	-0.070	-0.070	0.000	0.000	0.000	0.000
172	C	173	ASP	-1	-0.756	-0.818	15.218	-0.500	-0.500	0.000	0.000	0.000	0.000
173	C	174	LEU	0	0.010	-0.016	14.943	-0.065	-0.065	0.000	0.000	0.000	0.000
174	C	175	ALA	0	-0.014	0.002	11.059	-0.099	-0.099	0.000	0.000	0.000	0.000
175	C	176	GLN	0	-0.055	-0.039	10.656	-0.134	-0.134	0.000	0.000	0.000	0.000
176	C	177	SER	0	-0.053	-0.041	12.734	-0.007	-0.007	0.000	0.000	0.000	0.000
177	C	178	GLN	0	-0.119	-0.063	13.461	-0.037	-0.037	0.000	0.000	0.000	0.000
178	C	179	ASN	0	-0.068	-0.020	6.111	-0.302	-0.302	0.000	0.000	0.000	0.000
179	C	180	MET	0	-0.052	-0.012	8.711	-0.191	-0.191	0.000	0.000	0.000	0.000
180	C	181	THR	0	-0.031	-0.039	7.853	-0.332	-0.332	0.000	0.000	0.000	0.000
181	C	182	VAL	0	-0.006	0.001	9.959	0.176	0.176	0.000	0.000	0.000	0.000
182	C	183	VAL	0	-0.010	-0.002	13.514	0.032	0.032	0.000	0.000	0.000	0.000
183	C	184	PHE	0	0.025	0.011	15.860	0.018	0.018	0.000	0.000	0.000	0.000
184	C	185	THR	0	0.001	0.007	19.517	0.014	0.014	0.000	0.000	0.000	0.000
185	C	186	THR	0	0.064	0.021	22.668	-0.011	-0.011	0.000	0.000	0.000	0.000
186	C	187	HIS	0	-0.017	-0.003	25.152	0.019	0.019	0.000	0.000	0.000	0.000
187	C	188	GLN	0	0.021	0.011	26.823	0.002	0.002	0.000	0.000	0.000	0.000
188	C	189	PRO	0	0.043	0.012	25.096	-0.013	-0.013	0.000	0.000	0.000	0.000
189	C	190	ASN	0	0.019	0.004	24.840	-0.006	-0.006	0.000	0.000	0.000	0.000
190	C	191	GLN	0	0.058	0.043	24.186	-0.012	-0.012	0.000	0.000	0.000	0.000
191	C	192	VAL	0	-0.016	0.002	20.015	-0.020	-0.020	0.000	0.000	0.000	0.000
192	C	193	VAL	0	-0.015	-0.016	20.201	-0.021	-0.021	0.000	0.000	0.000	0.000
193	C	194	ALA	0	-0.036	0.001	21.330	-0.009	-0.009	0.000	0.000	0.000	0.000
194	C	195	ILE	0	-0.005	-0.004	18.285	-0.018	-0.018	0.000	0.000	0.000	0.000
195	C	196	ALA	0	0.000	0.017	15.966	-0.054	-0.054	0.000	0.000	0.000	0.000
196	C	197	ASN	0	0.006	0.023	9.965	0.034	0.034	0.000	0.000	0.000	0.000
197	C	198	LYS	1	0.832	0.919	8.643	0.367	0.367	0.000	0.000	0.000	0.000
198	C	199	THR	0	0.003	-0.016	14.348	-0.016	-0.016	0.000	0.000	0.000	0.000
199	C	200	LEU	0	0.031	0.008	17.580	0.045	0.045	0.000	0.000	0.000	0.000
200	C	201	LEU	0	-0.029	0.000	19.467	-0.026	-0.026	0.000	0.000	0.000	0.000
201	C	202	LEU	0	-0.005	-0.010	22.933	0.025	0.025	0.000	0.000	0.000	0.000
202	C	203	ASN	0	0.015	0.001	25.809	-0.020	-0.020	0.000	0.000	0.000	0.000
203	C	204	LYS	1	0.890	0.933	29.347	-0.059	-0.059	0.000	0.000	0.000	0.000
204	C	205	GLN	0	0.023	0.028	29.004	0.001	0.001	0.000	0.000	0.000	0.000
205	C	206	ASN	0	-0.044	-0.016	27.588	0.027	0.027	0.000	0.000	0.000	0.000
206	C	207	PHE	0	0.008	-0.001	21.457	-0.014	-0.014	0.000	0.000	0.000	0.000
207	C	208	LYS	1	0.867	0.938	22.149	-0.118	-0.118	0.000	0.000	0.000	0.000
208	C	209	PHE	0	0.048	0.009	12.368	-0.018	-0.018	0.000	0.000	0.000	0.000
209	C	210	GLY	0	0.041	0.032	14.980	0.040	0.040	0.000	0.000	0.000	0.000
210	C	211	GLU	-1	-0.842	-0.941	12.297	-0.055	-0.055	0.000	0.000	0.000	0.000
211	C	212	THR	0	-0.032	-0.047	15.493	0.037	0.037	0.000	0.000	0.000	0.000
212	C	213	ARG	1	0.833	0.871	18.222	0.055	0.055	0.000	0.000	0.000	0.000
213	C	214	ASN	0	-0.020	0.003	17.644	-0.007	-0.007	0.000	0.000	0.000	0.000
214	C	215	ILE	0	-0.036	-0.009	18.426	0.021	0.021	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.037	-0.010	21.766	0.001	0.001	0.000	0.000	0.000	0.000
216	C	217	THR	0	0.048	0.018	24.048	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	218	SER	0	0.073	0.013	27.154	0.000	0.000	0.000	0.000	0.000	0.000
218	C	219	GLU	-1	-0.935	-0.939	29.142	0.099	0.099	0.000	0.000	0.000	0.000
219	C	220	ASN	0	0.035	0.024	25.141	0.013	0.013	0.000	0.000	0.000	0.000
220	C	221	LEU	0	0.013	0.003	26.216	0.001	0.001	0.000	0.000	0.000	0.000
221	C	222	THR	0	0.020	0.000	29.484	-0.004	-0.004	0.000	0.000	0.000	0.000
222	C	223	ALA	0	-0.022	-0.011	30.432	0.000	0.000	0.000	0.000	0.000	0.000
223	C	224	LEU	0	-0.079	-0.029	26.546	0.003	0.003	0.000	0.000	0.000	0.000
224	C	225	PHE	0	-0.023	-0.025	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	226	HIS	0	-0.067	-0.021	33.137	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	227	LEU	0	-0.009	0.001	35.731	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	228	PRO	0	-0.023	-0.015	35.588	0.001	0.001	0.000	0.000	0.000	0.000
228	C	229	MET	0	-0.013	0.011	30.643	-0.007	-0.007	0.000	0.000	0.000	0.000
229	C	230	PHE	0	-0.032	-0.022	32.663	0.006	0.006	0.000	0.000	0.000	0.000
230	C	231	GLU	-1	-0.779	-0.837	26.958	-0.021	-0.021	0.000	0.000	0.000	0.000
231	C	232	GLN	0	-0.058	-0.029	31.086	0.008	0.008	0.000	0.000	0.000	0.000
232	C	233	GLN	0	0.025	0.006	30.241	-0.010	-0.010	0.000	0.000	0.000	0.000
233	C	234	ALA	0	-0.016	-0.007	31.564	0.003	0.003	0.000	0.000	0.000	0.000
234	C	235	GLN	0	0.028	0.005	31.951	-0.005	-0.005	0.000	0.000	0.000	0.000
235	C	236	TYR	0	0.004	-0.001	33.027	0.006	0.006	0.000	0.000	0.000	0.000
236	C	237	LYS	1	0.921	0.954	33.467	0.060	0.060	0.000	0.000	0.000	0.000
237	C	238	GLU	-1	-0.882	-0.935	33.869	-0.064	-0.064	0.000	0.000	0.000	0.000
238	C	239	SER	0	-0.020	0.005	29.341	-0.003	-0.003	0.000	0.000	0.000	0.000
239	C	240	PHE	0	-0.011	-0.012	27.258	0.004	0.004	0.000	0.000	0.000	0.000
240	C	241	PHE	0	-0.042	-0.014	27.248	-0.010	-0.010	0.000	0.000	0.000	0.000
241	C	242	THR	0	-0.059	-0.055	26.651	0.006	0.006	0.000	0.000	0.000	0.000
242	C	243	HIS	0	0.004	0.013	27.546	-0.010	-0.010	0.000	0.000	0.000	0.000
243	C	244	PHE	0	0.031	-0.006	25.354	0.009	0.009	0.000	0.000	0.000	0.000
244	C	245	VAL	0	0.000	0.006	30.626	-0.006	-0.006	0.000	0.000	0.000	0.000
245	C	246	PRO	0	0.025	0.009	34.151	0.006	0.006	0.000	0.000	0.000	0.000
246	C	247	LEU	0	-0.004	-0.006	36.092	-0.003	-0.003	0.000	0.000	0.000	0.000
247	C	248	TYR	0	0.037	0.004	37.269	0.003	0.003	0.000	0.000	0.000	0.000
248	C	249	LYS	1	0.981	0.976	41.667	-0.021	-0.021	0.000	0.000	0.000	0.000
249	C	250	THR	0	-0.014	-0.018	45.040	0.001	0.001	0.000	0.000	0.000	0.000
250	C	251	LEU	0	-0.010	0.011	40.697	-0.002	-0.002	0.000	0.000	0.000	0.000
251	C	252	LEU	0	-0.037	0.002	44.127	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASN)