FMO DATABASE

FMODB ID: 49Y4N

Calculation Name: 1BLN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BLN

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2165658.025009
FMO2-HF: Nuclear repulsion	2082936.316923
FMO2-HF: Total energy	-82721.708086
FMO2-MP2: Total energy	-82962.694855

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:ASP)

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

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.
-52.365	-47.217	2.482	-3.187	-4.442	0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.966

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	LEU	0	0.018	0.013	3.820	-0.594	0.721	-0.004	-0.546	-0.764	0.003
4	A	4	MET	0	-0.017	-0.007	5.910	-2.338	-2.338	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.006	-0.010	9.243	-0.829	-0.829	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.009	-0.019	12.087	0.222	0.222	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.064	0.009	15.474	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.044	0.018	18.752	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.086	0.030	17.700	0.186	0.186	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.002	0.021	20.113	0.083	0.083	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.015	-0.003	23.753	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.067	0.046	26.300	-0.189	-0.189	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.042	-0.022	29.563	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.034	0.026	31.740	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.012	-0.005	34.595	0.181	0.181	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.030	-0.015	35.962	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.870	-0.917	34.061	8.648	8.648	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.050	-0.041	30.608	0.146	0.146	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.011	0.000	27.302	0.049	0.049	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.064	-0.043	24.897	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.017	0.010	19.118	0.033	0.033	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.008	0.021	19.177	0.242	0.242	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.044	-0.025	13.456	0.620	0.620	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.847	0.930	13.417	-16.724	-16.724	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.018	-0.004	9.301	0.501	0.501	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.014	0.007	6.161	-1.000	-1.000	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.012	0.000	5.213	3.797	3.797	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.014	0.014	9.484	-0.474	-0.474	0.000	0.000	0.000	0.000
29	A	27	ILE	0	0.020	0.008	9.266	1.045	1.045	0.000	0.000	0.000	0.000
30	A	27	VAL	0	-0.015	-0.015	12.165	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	27	HIS	0	-0.025	-0.017	13.413	1.215	1.215	0.000	0.000	0.000	0.000
32	A	27	SER	0	-0.005	-0.002	16.967	-0.553	-0.553	0.000	0.000	0.000	0.000
33	A	28	THR	0	0.009	-0.009	18.833	-0.330	-0.330	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.037	0.016	20.109	-0.733	-0.733	0.000	0.000	0.000	0.000
35	A	30	ASN	0	-0.060	-0.024	17.687	0.006	0.006	0.000	0.000	0.000	0.000
36	A	31	THR	0	0.075	0.069	14.527	1.118	1.118	0.000	0.000	0.000	0.000
37	A	32	TYR	0	-0.006	-0.020	13.138	-1.263	-1.263	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.019	0.015	12.253	1.543	1.543	0.000	0.000	0.000	0.000
39	A	34	GLU	-1	-0.902	-0.940	14.261	15.848	15.848	0.000	0.000	0.000	0.000
40	A	35	TRP	0	0.006	0.005	15.540	0.847	0.847	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.026	-0.042	15.837	-0.860	-0.860	0.000	0.000	0.000	0.000
42	A	37	LEU	0	0.003	0.006	19.396	0.105	0.105	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.015	0.004	20.585	0.358	0.358	0.000	0.000	0.000	0.000
44	A	39	LYS	1	0.813	0.906	22.917	-10.088	-10.088	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.027	-0.011	26.415	0.218	0.218	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.006	0.012	27.007	-0.299	-0.299	0.000	0.000	0.000	0.000
47	A	42	GLN	0	-0.016	0.001	26.468	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	43	SER	0	0.031	0.007	23.405	0.420	0.420	0.000	0.000	0.000	0.000
49	A	44	PRO	0	0.000	0.000	19.021	-0.420	-0.420	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.872	0.950	21.805	-11.348	-11.348	0.000	0.000	0.000	0.000
51	A	46	LEU	0	0.032	0.020	19.146	0.240	0.240	0.000	0.000	0.000	0.000
52	A	47	LEU	0	-0.032	-0.020	21.378	-0.768	-0.768	0.000	0.000	0.000	0.000
53	A	48	ILE	0	0.014	0.000	20.543	-0.475	-0.475	0.000	0.000	0.000	0.000
54	A	49	TYR	0	0.041	0.010	18.895	0.827	0.827	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.920	0.957	18.020	-14.159	-14.159	0.000	0.000	0.000	0.000
56	A	51	ILE	0	0.009	0.015	17.076	-0.522	-0.522	0.000	0.000	0.000	0.000
57	A	52	SER	0	-0.012	-0.014	18.909	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.067	-0.019	22.298	-0.327	-0.327	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.864	0.925	23.481	-9.525	-9.525	0.000	0.000	0.000	0.000
60	A	55	PHE	0	-0.011	-0.003	23.938	-0.227	-0.227	0.000	0.000	0.000	0.000
61	A	56	SER	0	0.066	0.019	26.015	-0.275	-0.275	0.000	0.000	0.000	0.000
62	A	57	GLY	0	-0.011	-0.006	28.803	0.240	0.240	0.000	0.000	0.000	0.000
63	A	58	VAL	0	-0.079	-0.025	25.929	-0.169	-0.169	0.000	0.000	0.000	0.000
64	A	59	PRO	0	0.052	0.025	29.210	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.798	-0.905	30.498	9.425	9.425	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.696	0.832	30.656	-9.184	-9.184	0.000	0.000	0.000	0.000
67	A	62	PHE	0	0.032	0.018	25.833	0.195	0.195	0.000	0.000	0.000	0.000
68	A	63	SER	0	-0.015	-0.007	26.513	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.047	0.026	22.248	0.188	0.188	0.000	0.000	0.000	0.000
70	A	65	SER	0	-0.014	-0.009	22.854	-0.336	-0.336	0.000	0.000	0.000	0.000
71	A	66	GLY	0	-0.069	-0.040	19.008	0.168	0.168	0.000	0.000	0.000	0.000
72	A	67	SER	0	0.036	0.009	19.330	-0.480	-0.480	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.009	0.025	19.300	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.015	-0.019	13.289	0.415	0.415	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.848	-0.915	14.847	17.039	17.039	0.000	0.000	0.000	0.000
76	A	71	PHE	0	0.002	0.006	13.862	-1.017	-1.017	0.000	0.000	0.000	0.000
77	A	72	THR	0	0.041	-0.008	17.552	0.156	0.156	0.000	0.000	0.000	0.000
78	A	73	LEU	0	-0.047	-0.002	20.589	-0.366	-0.366	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.921	0.956	22.308	-10.073	-10.073	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.007	0.013	25.688	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.002	-0.014	28.581	-0.175	-0.175	0.000	0.000	0.000	0.000
82	A	77	ARG	1	0.942	0.972	32.042	-8.525	-8.525	0.000	0.000	0.000	0.000
83	A	78	VAL	0	0.029	0.021	30.219	0.041	0.041	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.805	-0.899	32.557	8.278	8.278	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.048	0.018	32.732	0.267	0.267	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.829	-0.903	32.822	9.498	9.498	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.786	-0.857	28.937	10.099	10.099	0.000	0.000	0.000	0.000
88	A	83	LEU	0	-0.032	0.004	27.855	0.470	0.470	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.053	0.000	25.465	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	85	VAL	0	-0.030	0.000	19.075	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	86	TYR	0	-0.003	-0.014	19.950	0.163	0.163	0.000	0.000	0.000	0.000
92	A	87	TYR	0	0.012	0.006	14.654	0.299	0.299	0.000	0.000	0.000	0.000
93	A	89	PHE	0	0.022	-0.003	10.339	1.268	1.268	0.000	0.000	0.000	0.000
94	A	90	GLN	0	0.039	0.011	5.498	-3.270	-3.270	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.017	-0.001	9.099	1.442	1.442	0.000	0.000	0.000	0.000
96	A	92	SER	0	-0.051	-0.020	10.065	0.236	0.236	0.000	0.000	0.000	0.000
97	A	93	HIS	0	-0.005	0.002	5.544	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	94	ALA	0	0.007	-0.003	6.630	0.439	0.439	0.000	0.000	0.000	0.000
99	A	95	PRO	0	0.022	0.023	2.555	-12.568	-9.131	2.470	-2.526	-3.381	0.028
100	A	96	ARG	1	0.866	0.939	4.135	-30.964	-30.836	0.000	-0.051	-0.077	0.000
101	A	97	THR	0	0.005	0.011	3.519	-0.821	-0.553	0.016	-0.064	-0.220	0.000
102	A	98	PHE	0	0.001	-0.016	6.580	-3.056	-3.056	0.000	0.000	0.000	0.000
103	A	99	GLY	0	0.011	0.020	9.018	1.489	1.489	0.000	0.000	0.000	0.000
104	A	100	GLY	0	-0.026	-0.020	11.464	-0.297	-0.297	0.000	0.000	0.000	0.000
105	A	101	GLY	0	0.026	0.011	13.416	-0.452	-0.452	0.000	0.000	0.000	0.000
106	A	102	THR	0	-0.057	-0.041	16.750	0.099	0.099	0.000	0.000	0.000	0.000
107	A	103	LYS	1	0.818	0.906	20.114	-11.189	-11.189	0.000	0.000	0.000	0.000
108	A	104	LEU	0	-0.037	-0.018	23.234	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	105	GLU	-1	-0.952	-0.991	26.248	10.386	10.386	0.000	0.000	0.000	0.000
110	A	106	ILE	0	0.007	0.003	29.553	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.880	0.935	32.369	-9.336	-9.336	0.000	0.000	0.000	0.000
112	A	108	ARG	1	0.814	0.897	35.298	-7.770	-7.770	0.000	0.000	0.000	0.000
113	A	109	ALA	0	0.016	0.012	38.872	0.030	0.030	0.000	0.000	0.000	0.000
114	A	110	ASP	-1	-0.888	-0.945	41.107	7.520	7.520	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.054	-0.025	41.859	-0.177	-0.177	0.000	0.000	0.000	0.000
116	A	112	ALA	0	0.021	0.012	42.510	0.144	0.144	0.000	0.000	0.000	0.000
117	A	113	PRO	0	-0.004	0.013	42.225	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	114	THR	0	0.003	-0.004	44.072	-0.226	-0.226	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.023	-0.026	45.132	0.081	0.081	0.000	0.000	0.000	0.000
120	A	116	SER	0	-0.020	-0.002	46.366	-0.240	-0.240	0.000	0.000	0.000	0.000
121	A	117	ILE	0	-0.024	0.003	46.739	0.173	0.173	0.000	0.000	0.000	0.000
122	A	118	PHE	0	-0.013	-0.010	46.413	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	119	PRO	0	0.020	0.016	48.778	0.118	0.118	0.000	0.000	0.000	0.000
124	A	120	PRO	0	-0.007	-0.003	49.083	0.063	0.063	0.000	0.000	0.000	0.000
125	A	121	SER	0	-0.025	-0.024	49.698	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	122	SER	0	0.062	0.015	51.512	0.015	0.015	0.000	0.000	0.000	0.000
127	A	123	GLU	-1	-0.828	-0.909	50.650	6.176	6.176	0.000	0.000	0.000	0.000
128	A	124	GLN	0	0.001	-0.001	46.364	0.077	0.077	0.000	0.000	0.000	0.000
129	A	125	LEU	0	0.033	0.023	49.761	0.037	0.037	0.000	0.000	0.000	0.000
130	A	126	THR	0	-0.054	-0.031	52.508	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	127	SER	0	-0.078	-0.033	48.983	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	128	GLY	0	-0.012	0.004	49.756	0.090	0.090	0.000	0.000	0.000	0.000
133	A	129	GLY	0	-0.042	-0.020	47.539	0.092	0.092	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.012	-0.003	47.576	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	131	SER	0	-0.024	-0.017	43.300	0.077	0.077	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.024	0.000	45.745	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	133	VAL	0	0.006	0.009	42.211	0.178	0.178	0.000	0.000	0.000	0.000
138	A	134	CYS	0	-0.078	-0.034	43.323	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	135	PHE	0	-0.017	-0.008	41.583	0.229	0.229	0.000	0.000	0.000	0.000
140	A	136	LEU	0	0.022	-0.004	40.591	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	137	ASN	0	0.032	-0.002	40.337	0.358	0.358	0.000	0.000	0.000	0.000
142	A	138	ASN	0	-0.023	-0.033	40.215	-0.279	-0.279	0.000	0.000	0.000	0.000
143	A	139	PHE	0	-0.006	0.023	36.689	-0.157	-0.157	0.000	0.000	0.000	0.000
144	A	140	TYR	0	0.019	0.004	33.876	0.239	0.239	0.000	0.000	0.000	0.000
145	A	141	PRO	0	0.079	0.040	35.360	-0.187	-0.187	0.000	0.000	0.000	0.000
146	A	142	LYS	1	0.919	0.949	29.495	-9.950	-9.950	0.000	0.000	0.000	0.000
147	A	143	ASP	-1	-0.934	-0.964	33.110	9.134	9.134	0.000	0.000	0.000	0.000
148	A	144	ILE	0	0.006	0.017	35.545	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.051	-0.037	37.750	0.051	0.051	0.000	0.000	0.000	0.000
150	A	146	VAL	0	0.070	0.023	39.470	-0.152	-0.152	0.000	0.000	0.000	0.000
151	A	147	LYS	1	0.798	0.903	41.474	-7.264	-7.264	0.000	0.000	0.000	0.000
152	A	148	TRP	0	0.044	0.013	42.463	-0.196	-0.196	0.000	0.000	0.000	0.000
153	A	149	LYS	1	0.790	0.861	46.306	-6.201	-6.201	0.000	0.000	0.000	0.000
154	A	150	ILE	0	0.027	0.013	48.582	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	151	ASP	-1	-0.749	-0.867	51.855	5.549	5.549	0.000	0.000	0.000	0.000
156	A	152	GLY	0	-0.019	-0.002	55.055	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	153	SER	0	-0.065	-0.038	53.204	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.849	-0.916	50.207	6.175	6.175	0.000	0.000	0.000	0.000
159	A	155	ARG	1	0.958	0.995	44.300	-6.725	-6.725	0.000	0.000	0.000	0.000
160	A	156	GLN	0	0.073	0.045	44.601	0.264	0.264	0.000	0.000	0.000	0.000
161	A	157	ASN	0	-0.034	-0.042	40.439	0.113	0.113	0.000	0.000	0.000	0.000
162	A	158	GLY	0	0.025	0.045	39.708	0.208	0.208	0.000	0.000	0.000	0.000
163	A	159	VAL	0	-0.038	-0.027	38.382	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	160	LEU	0	0.016	0.021	33.539	0.232	0.232	0.000	0.000	0.000	0.000
165	A	161	ASN	0	0.003	0.010	34.801	-0.353	-0.353	0.000	0.000	0.000	0.000
166	A	162	SER	0	0.007	0.006	32.781	0.351	0.351	0.000	0.000	0.000	0.000
167	A	163	TRP	0	0.028	0.009	31.506	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	164	THR	0	0.019	0.025	31.348	0.229	0.229	0.000	0.000	0.000	0.000
169	A	165	ASP	-1	-0.832	-0.923	27.866	10.746	10.746	0.000	0.000	0.000	0.000
170	A	166	GLN	0	-0.062	-0.048	30.553	0.014	0.014	0.000	0.000	0.000	0.000
171	A	167	ASP	-1	-0.788	-0.869	32.296	8.351	8.351	0.000	0.000	0.000	0.000
172	A	168	SER	0	-0.039	-0.028	33.131	-0.160	-0.160	0.000	0.000	0.000	0.000
173	A	169	LYS	1	0.856	0.925	34.931	-7.915	-7.915	0.000	0.000	0.000	0.000
174	A	170	ASP	-1	-0.813	-0.891	38.735	7.644	7.644	0.000	0.000	0.000	0.000
175	A	171	SER	0	0.002	0.000	35.644	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	172	THR	0	-0.096	-0.048	36.169	0.104	0.104	0.000	0.000	0.000	0.000
177	A	173	TYR	0	-0.011	-0.011	31.049	0.386	0.386	0.000	0.000	0.000	0.000
178	A	174	SER	0	0.042	0.021	35.751	-0.373	-0.373	0.000	0.000	0.000	0.000
179	A	175	MET	0	-0.018	0.003	35.750	0.286	0.286	0.000	0.000	0.000	0.000
180	A	176	SER	0	-0.029	0.000	37.136	-0.253	-0.253	0.000	0.000	0.000	0.000
181	A	177	SER	0	-0.026	-0.023	37.793	0.149	0.149	0.000	0.000	0.000	0.000
182	A	178	THR	0	0.021	-0.004	39.421	-0.261	-0.261	0.000	0.000	0.000	0.000
183	A	179	LEU	0	-0.003	0.014	40.546	0.173	0.173	0.000	0.000	0.000	0.000
184	A	180	THR	0	0.036	0.012	41.091	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	181	LEU	0	-0.046	-0.004	43.571	0.070	0.070	0.000	0.000	0.000	0.000
186	A	182	THR	0	0.038	-0.014	46.501	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.876	0.943	48.975	-5.835	-5.835	0.000	0.000	0.000	0.000
188	A	184	ASP	-1	-0.810	-0.900	52.152	5.738	5.738	0.000	0.000	0.000	0.000
189	A	185	GLU	-1	-0.843	-0.893	49.753	6.121	6.121	0.000	0.000	0.000	0.000
190	A	186	TYR	0	-0.050	-0.024	51.012	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	187	GLU	-1	-0.838	-0.945	52.809	5.636	5.636	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.745	0.878	53.534	-5.953	-5.953	0.000	0.000	0.000	0.000
193	A	189	HIS	1	0.738	0.851	52.986	-5.874	-5.874	0.000	0.000	0.000	0.000
194	A	190	ASN	0	0.042	0.010	56.638	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	191	SER	0	-0.032	-0.020	56.007	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	192	TYR	0	0.015	0.015	50.145	0.158	0.158	0.000	0.000	0.000	0.000
197	A	193	THR	0	-0.034	-0.030	50.594	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.828	-0.908	46.688	6.208	6.208	0.000	0.000	0.000	0.000
199	A	196	ALA	0	0.041	0.023	43.687	0.178	0.178	0.000	0.000	0.000	0.000
200	A	197	THR	0	0.000	0.003	41.914	-0.107	-0.107	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.025	-0.024	49.097	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.014	0.013	47.817	0.085	0.085	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.003	0.006	46.187	-0.134	-0.134	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.006	0.005	48.332	0.117	0.117	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.882	0.931	49.463	-6.259	-6.259	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.015	0.001	50.912	0.085	0.085	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.016	0.023	50.596	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.022	-0.022	55.378	0.041	0.041	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.895	0.945	57.955	-5.104	-5.104	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.008	0.012	55.985	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.825	-0.908	56.383	5.287	5.287	0.000	0.000	0.000	0.000

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