FMO DATABASE

FMODB ID: VQK21

Calculation Name: 4N0V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N0V

Chain ID: A

ChEMBL ID:

UniProt ID: A1TY67

Base Structure: X-ray

Registration Date: 2023-09-21

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2413129.527863
FMO2-HF: Nuclear repulsion	2330804.783173
FMO2-HF: Total energy	-82324.74469
FMO2-MP2: Total energy	-82562.805357

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-32.02	-19.493	18.614	-11.48	-19.66	-0.075

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.002

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	A	3	ILE	0	-0.002	0.003	3.797	-1.007	2.069	-0.028	-1.541	-1.506	0.010
4	A	4	TYR	0	-0.057	-0.030	5.866	-0.292	-0.292	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.814	-0.910	9.486	0.268	0.268	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.024	0.005	11.834	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.921	-0.960	14.739	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.049	0.030	16.480	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.001	-0.003	17.132	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.033	0.012	17.201	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.047	0.003	15.458	0.079	0.079	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.010	-0.013	12.514	0.127	0.127	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.037	0.035	12.596	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.845	0.895	14.286	-0.548	-0.548	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.023	0.016	8.342	0.077	0.077	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.876	0.908	9.594	0.299	0.299	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.022	0.020	10.761	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	-0.005	9.983	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.004	0.007	3.736	-0.018	0.189	0.002	-0.029	-0.180	0.000
20	A	20	ALA	0	0.002	0.009	7.503	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.816	-0.877	10.161	0.447	0.447	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.715	0.883	7.092	-1.410	-1.410	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.018	0.002	8.225	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.017	-0.016	3.688	-0.312	-0.181	0.002	-0.028	-0.105	0.000
25	A	25	THR	0	0.016	-0.014	4.733	-0.256	-0.198	-0.001	-0.002	-0.055	0.000
26	A	26	ASP	-1	-0.907	-0.951	6.625	-0.822	-0.822	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.839	0.924	2.883	-0.799	-0.117	0.389	-0.210	-0.861	0.000
28	A	28	VAL	0	0.015	0.019	2.280	-6.210	-3.142	2.776	-2.055	-3.789	-0.019
29	A	29	VAL	0	-0.016	-0.001	3.855	0.621	1.268	0.006	-0.188	-0.465	0.000
30	A	30	PHE	0	0.014	-0.007	5.967	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.035	-0.021	8.057	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.012	-0.012	10.506	0.184	0.184	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	0.020	12.797	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.943	15.453	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.035	-0.022	17.631	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.080	-0.032	20.153	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.041	0.042	22.683	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.065	-0.038	22.937	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.832	-0.913	16.445	-0.422	-0.422	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.011	-0.003	17.281	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.841	0.902	18.297	0.042	0.042	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.004	0.017	18.954	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.010	-0.014	19.777	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.877	-0.932	16.537	-0.353	-0.353	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.047	-0.012	12.443	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.894	0.917	15.125	0.066	0.066	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.039	-0.005	16.007	0.046	0.046	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.864	0.941	9.654	0.933	0.933	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.001	-0.014	12.744	0.137	0.137	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.023	0.019	14.664	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.930	-0.964	16.880	0.326	0.326	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.077	-0.039	17.740	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.041	-0.018	16.243	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.041	0.032	13.276	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.051	-0.043	9.507	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.010	-0.010	8.494	0.094	0.094	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.002	0.011	2.472	-1.231	-0.399	1.313	-0.375	-1.770	-0.002
58	A	58	GLU	-1	-0.777	-0.879	4.454	-1.940	-1.706	-0.001	-0.045	-0.188	0.000
59	A	59	LEU	0	0.005	-0.016	2.509	-4.514	-1.997	2.330	-2.057	-2.790	-0.022
60	A	60	ASP	-1	-0.848	-0.928	1.976	-14.816	-14.217	6.376	-3.655	-3.320	-0.048
61	A	61	ASP	-1	-0.936	-0.945	4.151	0.297	0.412	0.000	-0.048	-0.067	0.000
62	A	62	GLY	0	-0.013	-0.001	6.687	0.138	0.138	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.049	-0.041	7.478	0.098	0.098	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.056	-0.020	6.859	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.022	-0.004	7.167	0.052	0.052	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.056	0.025	9.104	0.048	0.048	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.019	0.006	11.855	0.132	0.132	0.000	0.000	0.000	0.000
68	A	68	CYS	0	0.006	0.021	12.423	0.137	0.137	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.032	0.013	12.091	0.248	0.248	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.040	0.033	11.942	0.117	0.117	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.012	0.002	6.828	0.306	0.306	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.019	-0.031	7.779	0.692	0.692	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.895	-0.940	9.790	1.304	1.304	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.007	0.007	3.086	-2.694	-2.074	1.283	-0.523	-1.380	0.005
75	A	75	LEU	0	-0.005	-0.017	3.658	-0.143	0.502	0.348	-0.169	-0.824	0.000
76	A	76	ASP	-1	-0.740	-0.855	6.315	0.724	0.724	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.025	0.003	9.344	-0.293	-0.293	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.037	-0.019	4.677	-0.407	-0.297	-0.001	-0.008	-0.100	0.000
79	A	79	PHE	0	-0.038	-0.013	2.067	-0.561	-1.575	3.820	-0.547	-2.260	0.001
80	A	80	ASP	-1	-0.875	-0.929	7.590	0.820	0.820	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.004	-0.011	10.756	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.055	-0.045	13.339	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.043	0.050	13.349	0.077	0.077	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.038	-0.004	11.052	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.014	-0.030	13.519	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.003	0.007	16.063	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.014	-0.004	17.651	0.069	0.069	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.008	-0.007	19.518	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.055	0.009	22.562	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.996	1.005	24.295	-0.286	-0.286	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.808	-0.895	21.114	0.519	0.519	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.883	0.932	15.457	-0.924	-0.924	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.027	-0.005	21.219	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.029	-0.019	24.056	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.048	0.027	18.638	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.003	0.010	20.584	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.024	-0.004	21.508	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.035	-0.020	23.995	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.052	0.045	17.766	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.022	0.013	20.846	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.884	0.947	23.292	-0.310	-0.310	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.048	0.029	22.792	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.856	-0.935	18.773	0.529	0.529	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.054	-0.040	22.729	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.000	0.008	25.770	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.004	0.002	25.797	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.012	0.011	19.864	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.001	-0.024	22.155	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.008	0.031	25.096	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.031	0.003	26.599	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.011	0.003	25.306	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.045	-0.023	26.174	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.009	-0.003	29.074	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.007	0.006	25.831	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	HIS	1	0.822	0.881	23.630	-0.118	-0.118	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.039	0.036	29.094	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.025	-0.011	32.447	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.058	-0.016	31.612	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.976	0.976	32.767	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.025	29.372	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.056	-0.045	23.451	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.011	-0.001	27.817	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.007	-0.010	30.378	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.890	-0.928	29.761	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.028	-0.021	24.338	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.772	-0.840	27.800	0.073	0.073	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.024	-0.014	28.959	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.022	-0.018	31.429	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.051	-0.015	32.076	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.029	-0.015	34.116	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.067	0.016	35.589	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.884	-0.927	37.172	0.073	0.073	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.033	-0.018	30.725	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.049	0.013	33.042	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.029	-0.039	34.037	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.966	0.998	36.464	-0.123	-0.123	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.016	-0.019	30.757	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.998	1.014	32.683	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.922	-0.959	34.114	0.110	0.110	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.071	-0.029	31.263	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.027	0.018	30.641	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.035	-0.036	31.649	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.029	-0.015	34.486	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.033	-0.016	28.628	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.071	-0.014	30.445	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.045	0.022	32.003	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.019	0.013	29.431	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.007	-0.013	26.974	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.030	0.020	30.626	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.934	-0.971	33.078	0.147	0.147	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.065	-0.024	28.853	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.027	-0.021	26.970	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.008	0.015	31.030	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-1.010	-1.000	33.614	0.168	0.168	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.104	-0.046	28.688	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.969	-0.972	26.267	0.237	0.237	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.009	-0.023	22.973	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.010	-0.021	23.564	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.040	-0.026	22.848	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.004	0.008	24.884	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.907	-0.953	25.602	0.309	0.309	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.808	0.891	17.636	-0.548	-0.548	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.025	-0.002	15.859	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.059	-0.035	17.218	0.053	0.053	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.055	0.008	14.996	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.003	0.008	16.562	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.734	-0.872	19.727	0.369	0.369	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.026	0.021	13.758	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.075	-0.057	17.928	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.020	0.005	19.545	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.056	-0.031	19.712	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.044	0.016	18.866	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.004	-0.008	20.991	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.003	-0.007	24.036	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.065	0.041	22.340	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.027	-0.019	23.290	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.020	-0.023	25.064	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.779	-0.858	28.268	0.103	0.103	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.054	-0.015	26.250	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.054	-0.032	28.261	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.881	0.941	29.995	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.067	-0.028	31.444	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.891	-0.946	32.766	0.089	0.089	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.018	-0.001	29.734	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.036	-0.019	34.042	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.040	0.014	36.379	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	HIS	0	-0.009	-0.012	38.154	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.063	-0.011	34.234	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.827	-0.926	34.437	0.134	0.134	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.037	0.019	32.885	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.013	-0.012	28.480	0.013	0.013	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.021	-0.014	29.552	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.023	-0.006	30.387	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.063	-0.036	22.945	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.835	0.897	25.744	-0.142	-0.142	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.030	-0.009	25.504	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.943	0.965	25.880	-0.196	-0.196	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.010	-0.005	20.366	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.001	-0.006	21.168	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.019	0.001	22.193	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.804	0.891	16.995	-0.417	-0.417	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.008	-0.008	16.957	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.076	-0.043	13.837	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.047	-0.020	14.988	0.024	0.024	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.043	0.007	17.544	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.022	0.003	19.569	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.025	-0.037	22.650	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.815	-0.889	19.431	0.151	0.151	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.050	-0.019	21.494	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.021	-0.008	20.503	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.026	-0.027	19.266	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.015	0.000	22.267	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.012	0.012	24.157	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)