FMO DATABASE

FMODB ID: 1N6JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2414608.301361
FMO2-HF: Nuclear repulsion	2332282.89701
FMO2-HF: Total energy	-82325.404351
FMO2-MP2: Total energy	-82563.524187

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.
-32.286	-20.702	21.237	-12.315	-20.504	-0.074

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 : -0.015 / q_NPA : 0.001

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	0.001	0.006	3.797	-1.108	2.101	-0.029	-1.624	-1.555	0.010
4	A	4	TYR	0	-0.059	-0.045	5.927	-0.274	-0.274	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.801	-0.896	9.535	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.029	0.004	11.901	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.823	-0.904	14.693	-0.226	-0.226	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.039	0.029	16.603	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.003	-0.005	17.237	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.032	0.009	17.254	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.054	0.005	15.449	0.077	0.077	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.000	-0.009	12.533	0.111	0.111	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.022	0.030	12.644	0.060	0.060	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.813	0.874	14.336	-0.506	-0.506	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.022	0.015	8.316	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.770	0.837	9.656	0.431	0.431	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.024	0.017	10.755	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	-0.006	10.178	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.005	0.009	3.716	0.027	0.226	0.002	-0.029	-0.172	0.000
20	A	20	ALA	0	0.010	0.012	7.507	-0.130	-0.130	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.817	-0.852	10.101	0.430	0.430	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.712	0.876	7.113	-1.498	-1.498	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	0.001	8.139	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.023	-0.023	3.574	-0.314	-0.159	0.004	-0.034	-0.124	0.000
25	A	25	THR	0	0.027	-0.005	4.590	-0.416	-0.366	-0.001	-0.005	-0.044	0.000
26	A	26	ASP	-1	-0.912	-0.956	6.309	-1.063	-1.063	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.841	0.927	2.522	-0.679	-0.204	1.186	-0.389	-1.272	0.000
28	A	28	VAL	0	0.008	0.016	2.273	-6.229	-3.884	4.135	-2.186	-4.294	-0.018
29	A	29	VAL	0	-0.018	-0.001	3.608	0.943	1.621	0.015	-0.152	-0.540	0.000
30	A	30	PHE	0	0.021	0.000	6.092	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.041	-0.022	7.996	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.010	-0.012	10.548	0.191	0.191	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.016	0.018	12.854	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.934	15.531	-0.174	-0.174	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.040	-0.027	17.635	0.029	0.029	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.077	-0.027	20.196	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.027	0.033	22.754	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.061	-0.038	22.969	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.834	-0.909	16.813	-0.464	-0.464	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.003	0.007	17.309	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.841	0.911	18.326	0.063	0.063	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.009	-0.006	19.048	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.003	-0.019	19.803	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.883	-0.935	16.662	-0.344	-0.344	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.022	0.000	13.018	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.906	0.942	15.149	0.070	0.070	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.051	-0.011	16.098	0.050	0.050	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.860	0.928	9.833	0.878	0.878	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.011	-0.024	12.761	0.160	0.160	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.030	0.021	14.684	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.901	-0.941	17.239	0.323	0.323	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.079	-0.040	17.759	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.040	-0.017	16.314	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.046	0.037	13.241	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.056	-0.042	9.473	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.013	-0.013	8.735	0.113	0.113	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.005	0.014	2.532	-1.392	-0.482	0.790	-0.318	-1.383	0.000
58	A	58	GLU	-1	-0.771	-0.844	4.485	-1.780	-1.565	-0.001	-0.043	-0.171	0.000
59	A	59	LEU	0	0.009	-0.010	2.526	-4.248	-1.679	1.933	-1.938	-2.563	-0.020
60	A	60	ASP	-1	-0.849	-0.927	1.925	-13.998	-14.507	8.128	-4.084	-3.536	-0.050
61	A	61	ASP	-1	-0.914	-0.946	4.173	0.538	0.646	0.000	-0.043	-0.065	0.000
62	A	62	GLY	0	-0.018	-0.005	6.678	0.116	0.116	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.055	-0.031	7.776	0.045	0.045	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.068	-0.028	6.863	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.021	-0.008	7.763	0.032	0.032	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.052	0.024	9.446	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.003	-0.011	12.165	0.132	0.132	0.000	0.000	0.000	0.000
68	A	68	CYS	0	0.012	0.021	12.549	0.142	0.142	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.012	-0.014	12.529	0.226	0.226	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.035	0.029	12.561	0.121	0.121	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.013	0.003	7.171	0.327	0.327	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.026	-0.042	8.147	0.632	0.632	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.858	-0.915	10.061	1.370	1.370	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.005	0.005	2.818	-3.446	-3.033	2.266	-0.811	-1.868	0.007
75	A	75	LEU	0	0.002	-0.011	3.806	-0.036	0.573	0.173	-0.148	-0.634	0.000
76	A	76	ASP	-1	-0.735	-0.848	6.455	0.838	0.838	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.019	0.006	9.414	-0.292	-0.292	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.042	-0.022	5.077	-0.432	-0.296	0.000	-0.020	-0.115	0.000
79	A	79	PHE	0	-0.019	-0.004	2.271	-1.254	-1.232	2.636	-0.491	-2.168	-0.003
80	A	80	ASP	-1	-0.882	-0.931	7.585	0.941	0.941	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.005	-0.007	10.719	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.034	-0.032	13.291	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.029	0.034	13.362	0.071	0.071	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.025	-0.006	11.060	-0.132	-0.132	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.023	-0.040	13.561	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.008	0.005	16.170	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.020	-0.004	17.745	0.078	0.078	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.009	-0.006	19.592	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.059	0.012	22.666	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.984	0.997	24.379	-0.298	-0.298	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.793	-0.880	21.285	0.538	0.538	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.862	0.917	15.272	-1.004	-1.004	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.030	-0.005	21.377	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.032	-0.023	24.262	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.056	0.032	18.687	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.004	0.008	20.887	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.029	-0.003	21.800	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.032	-0.011	24.093	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.043	0.025	18.384	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.018	0.010	21.181	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.886	0.943	23.681	-0.312	-0.312	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.042	0.028	23.068	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.788	-0.885	18.991	0.517	0.517	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.067	-0.046	23.174	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.015	0.015	26.166	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.004	-0.001	25.944	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.011	0.011	20.155	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.006	-0.026	22.247	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.008	0.032	25.027	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.040	0.005	26.612	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.010	0.003	25.265	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.049	-0.026	26.140	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.018	0.004	29.022	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.005	0.000	26.105	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	HIS	1	0.836	0.886	23.528	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.010	0.021	29.073	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.026	-0.007	32.410	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.050	-0.012	31.649	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.974	0.977	32.632	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.032	29.388	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.064	-0.055	23.436	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.013	-0.001	27.847	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.005	-0.005	30.392	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.903	-0.940	29.696	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.016	-0.020	24.301	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.800	-0.851	27.789	0.050	0.050	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.015	-0.007	29.401	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.026	-0.024	31.377	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.058	-0.022	32.023	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.023	-0.013	34.054	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.082	0.025	35.530	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.910	-0.941	37.127	0.064	0.064	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.005	-0.004	30.710	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.048	0.014	32.988	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.029	-0.041	33.987	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.840	0.930	36.405	-0.105	-0.105	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.004	-0.013	31.260	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.903	0.978	32.629	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.824	-0.908	34.076	0.103	0.103	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.055	-0.010	31.620	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.021	0.012	30.670	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.025	-0.041	31.809	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.040	-0.025	34.717	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.028	-0.012	28.923	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.074	-0.014	30.400	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.038	0.018	32.089	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.023	0.013	29.567	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.004	-0.014	26.922	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.001	0.001	30.709	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.888	-0.946	33.143	0.141	0.141	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.050	-0.021	28.880	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.046	-0.021	27.040	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.003	0.019	31.081	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-1.012	-0.998	33.655	0.168	0.168	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.103	-0.051	28.750	0.018	0.018	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.878	-0.915	26.389	0.208	0.208	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.001	-0.017	23.020	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.007	-0.015	23.658	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.036	-0.029	22.901	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.008	0.014	24.962	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.908	-0.955	25.745	0.315	0.315	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.784	0.878	17.859	-0.562	-0.562	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.023	0.001	15.980	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.059	-0.037	17.294	0.056	0.056	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.057	0.006	15.041	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.009	16.654	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.746	-0.877	19.743	0.353	0.353	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.033	0.025	13.764	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.061	-0.038	17.994	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.021	0.010	19.657	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.042	-0.031	19.569	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.036	0.012	18.919	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.006	-0.003	21.060	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.004	-0.004	24.125	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.053	0.034	22.365	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.010	-0.011	23.266	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.017	-0.017	25.090	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.764	-0.838	28.318	0.070	0.070	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.031	-0.010	26.297	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.026	-0.016	28.319	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.787	0.895	30.027	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.044	-0.019	31.378	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.853	-0.933	32.786	0.074	0.074	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.047	0.021	29.741	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.032	-0.015	34.101	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.033	0.011	36.429	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	HIS	0	-0.012	-0.014	38.194	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.053	-0.008	34.311	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.833	-0.931	34.476	0.124	0.124	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.049	0.029	32.907	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.016	-0.016	28.699	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.032	-0.021	29.585	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.009	0.002	30.396	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.046	-0.025	22.881	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.834	0.882	25.759	-0.110	-0.110	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.036	-0.010	25.505	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.829	0.897	25.806	-0.189	-0.189	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.018	-0.012	20.365	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.007	-0.007	21.149	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.016	0.001	22.154	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.802	0.875	16.684	-0.386	-0.386	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.000	-0.005	16.850	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.080	-0.061	13.942	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.052	-0.021	14.949	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.009	0.010	17.478	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.012	-0.002	19.514	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.050	-0.036	22.510	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.809	-0.881	19.022	0.092	0.092	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.052	-0.022	21.349	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.024	-0.003	20.372	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.019	-0.030	19.849	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.017	0.003	22.360	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.011	0.012	24.251	0.008	0.008	0.000	0.000	0.000	0.000

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