FMO DATABASE

FMODB ID: K9V63

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2165481.03122
FMO2-HF: Nuclear repulsion	2082760.164038
FMO2-HF: Total energy	-82720.867182
FMO2-MP2: Total energy	-82961.928972

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.
-46.111	-42.798	2.213	-2.161	-3.365	0.011

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 : -0.935 / q_NPA : -0.971

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	0.019	0.002	3.820	-0.596	0.883	-0.004	-0.649	-0.825	0.003
4	A	4	MET	0	-0.030	-0.004	5.801	-2.807	-2.807	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.005	-0.010	9.005	-0.710	-0.710	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.001	-0.025	12.032	0.181	0.181	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.061	0.019	15.289	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.038	0.011	18.702	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.083	0.020	17.715	0.197	0.197	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	0.023	20.008	0.119	0.119	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.006	-0.007	23.639	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.050	0.039	26.147	-0.182	-0.182	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.059	-0.033	29.816	-0.131	-0.131	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.029	0.024	31.554	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.015	-0.003	34.385	0.183	0.183	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.036	-0.018	35.730	-0.170	-0.170	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.868	-0.925	33.604	8.580	8.580	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.049	-0.033	30.265	0.108	0.108	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.003	-0.010	26.928	0.054	0.054	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.040	-0.028	24.812	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.030	0.008	18.799	0.045	0.045	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.001	0.015	18.921	0.206	0.206	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.051	-0.027	13.319	0.592	0.592	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.876	0.941	13.492	-16.888	-16.888	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.047	0.003	9.355	0.694	0.694	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.011	0.003	5.887	-1.541	-1.541	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.011	-0.001	5.045	3.495	3.527	-0.001	-0.001	-0.029	0.000
28	A	27	SER	0	0.011	0.003	9.468	-0.418	-0.418	0.000	0.000	0.000	0.000
29	A	27	ILE	0	0.019	0.007	9.285	1.048	1.048	0.000	0.000	0.000	0.000
30	A	27	VAL	0	-0.010	-0.014	12.246	-0.233	-0.233	0.000	0.000	0.000	0.000
31	A	27	HIS	0	-0.030	-0.019	13.483	0.922	0.922	0.000	0.000	0.000	0.000
32	A	27	SER	0	-0.018	-0.007	16.963	-0.505	-0.505	0.000	0.000	0.000	0.000
33	A	28	THR	0	0.015	-0.004	18.638	-0.333	-0.333	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.029	0.009	20.091	-0.691	-0.691	0.000	0.000	0.000	0.000
35	A	30	ASN	0	-0.062	-0.021	17.496	0.025	0.025	0.000	0.000	0.000	0.000
36	A	31	THR	0	0.074	0.069	14.585	0.979	0.979	0.000	0.000	0.000	0.000
37	A	32	TYR	0	-0.007	-0.018	13.197	-1.267	-1.267	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.030	0.017	12.620	1.534	1.534	0.000	0.000	0.000	0.000
39	A	34	GLU	-1	-0.912	-0.962	14.506	15.968	15.968	0.000	0.000	0.000	0.000
40	A	35	TRP	0	-0.011	0.005	15.726	0.882	0.882	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.017	-0.028	15.622	-0.944	-0.944	0.000	0.000	0.000	0.000
42	A	37	LEU	0	0.021	0.010	19.320	0.134	0.134	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.031	-0.007	20.744	0.227	0.227	0.000	0.000	0.000	0.000
44	A	39	LYS	1	0.821	0.929	22.741	-10.133	-10.133	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.025	-0.007	26.270	0.236	0.236	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.010	0.014	26.902	-0.307	-0.307	0.000	0.000	0.000	0.000
47	A	42	GLN	0	-0.015	-0.001	26.355	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	43	SER	0	0.023	0.001	23.266	0.423	0.423	0.000	0.000	0.000	0.000
49	A	44	PRO	0	-0.009	-0.003	18.864	-0.428	-0.428	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.877	0.955	21.614	-11.448	-11.448	0.000	0.000	0.000	0.000
51	A	46	LEU	0	0.024	0.010	19.422	0.269	0.269	0.000	0.000	0.000	0.000
52	A	47	LEU	0	-0.024	-0.011	21.556	-0.760	-0.760	0.000	0.000	0.000	0.000
53	A	48	ILE	0	0.007	0.002	20.565	-0.497	-0.497	0.000	0.000	0.000	0.000
54	A	49	TYR	0	0.016	-0.001	19.104	0.781	0.781	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.935	0.962	18.201	-13.978	-13.978	0.000	0.000	0.000	0.000
56	A	51	ILE	0	0.023	0.025	17.205	-0.487	-0.487	0.000	0.000	0.000	0.000
57	A	52	SER	0	-0.022	-0.022	19.114	-0.312	-0.312	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.053	-0.009	22.520	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.891	0.981	23.704	-9.575	-9.575	0.000	0.000	0.000	0.000
60	A	55	PHE	0	-0.025	-0.008	24.196	-0.234	-0.234	0.000	0.000	0.000	0.000
61	A	56	SER	0	0.071	0.014	26.232	-0.262	-0.262	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.008	-0.001	29.034	0.249	0.249	0.000	0.000	0.000	0.000
63	A	58	VAL	0	-0.069	-0.020	26.200	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	59	PRO	0	0.054	0.023	29.410	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.833	-0.960	30.666	9.315	9.315	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.684	0.838	30.799	-9.223	-9.223	0.000	0.000	0.000	0.000
67	A	62	PHE	0	0.048	0.026	25.733	0.186	0.186	0.000	0.000	0.000	0.000
68	A	63	SER	0	-0.028	-0.016	26.760	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.070	0.029	22.513	0.199	0.199	0.000	0.000	0.000	0.000
70	A	65	SER	0	-0.017	-0.011	23.084	-0.357	-0.357	0.000	0.000	0.000	0.000
71	A	66	GLY	0	-0.067	-0.035	19.263	0.150	0.150	0.000	0.000	0.000	0.000
72	A	67	SER	0	0.040	0.009	19.548	-0.468	-0.468	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.012	0.028	19.285	0.019	0.019	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.004	-0.012	13.334	0.276	0.276	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.862	-0.924	14.847	17.055	17.055	0.000	0.000	0.000	0.000
76	A	71	PHE	0	-0.003	0.002	14.064	-1.015	-1.015	0.000	0.000	0.000	0.000
77	A	72	THR	0	0.044	-0.006	17.742	0.220	0.220	0.000	0.000	0.000	0.000
78	A	73	LEU	0	-0.059	-0.006	20.623	-0.387	-0.387	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.940	0.972	22.313	-10.008	-10.008	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.004	0.009	25.424	-0.164	-0.164	0.000	0.000	0.000	0.000
81	A	76	SER	0	0.005	-0.015	28.469	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	77	ARG	1	0.943	0.972	31.973	-8.531	-8.531	0.000	0.000	0.000	0.000
83	A	78	VAL	0	0.021	0.019	30.112	0.047	0.047	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.822	-0.919	32.328	8.279	8.279	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.050	0.018	32.516	0.273	0.273	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.850	-0.929	32.640	9.640	9.640	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.821	-0.878	28.709	10.091	10.091	0.000	0.000	0.000	0.000
88	A	83	LEU	0	-0.025	0.003	27.645	0.461	0.461	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.048	-0.004	25.288	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	85	VAL	0	-0.025	0.000	18.912	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	86	TYR	0	0.012	0.005	19.737	0.127	0.127	0.000	0.000	0.000	0.000
92	A	87	TYR	0	0.013	0.014	14.409	0.357	0.357	0.000	0.000	0.000	0.000
93	A	89	PHE	0	0.028	-0.002	10.190	1.308	1.308	0.000	0.000	0.000	0.000
94	A	90	GLN	0	0.062	0.033	6.085	-3.150	-3.150	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.003	-0.016	9.289	1.569	1.569	0.000	0.000	0.000	0.000
96	A	92	SER	0	-0.064	-0.031	10.107	0.202	0.202	0.000	0.000	0.000	0.000
97	A	93	HIS	0	0.012	0.019	5.479	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	94	ALA	0	-0.012	-0.016	6.748	0.694	0.694	0.000	0.000	0.000	0.000
99	A	95	PRO	0	0.020	0.021	2.311	-6.929	-5.539	2.193	-1.398	-2.186	0.008
100	A	96	ARG	1	0.896	0.956	4.252	-29.486	-29.405	-0.001	-0.037	-0.044	0.000
101	A	97	THR	0	0.003	0.013	3.302	-0.583	-0.252	0.026	-0.076	-0.281	0.000
102	A	98	PHE	0	0.003	-0.017	6.477	-3.496	-3.496	0.000	0.000	0.000	0.000
103	A	99	GLY	0	0.007	0.016	8.841	1.632	1.632	0.000	0.000	0.000	0.000
104	A	100	GLY	0	-0.021	-0.019	11.270	-0.273	-0.273	0.000	0.000	0.000	0.000
105	A	101	GLY	0	0.027	0.013	13.312	-0.473	-0.473	0.000	0.000	0.000	0.000
106	A	102	THR	0	-0.060	-0.031	16.606	0.087	0.087	0.000	0.000	0.000	0.000
107	A	103	LYS	1	0.822	0.908	19.955	-11.388	-11.388	0.000	0.000	0.000	0.000
108	A	104	LEU	0	-0.037	-0.016	23.097	-0.184	-0.184	0.000	0.000	0.000	0.000
109	A	105	GLU	-1	-0.932	-0.978	26.081	10.554	10.554	0.000	0.000	0.000	0.000
110	A	106	ILE	0	0.009	0.007	29.407	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.898	0.935	31.876	-9.485	-9.485	0.000	0.000	0.000	0.000
112	A	108	ARG	1	0.855	0.928	35.147	-7.762	-7.762	0.000	0.000	0.000	0.000
113	A	109	ALA	0	0.010	0.013	38.726	0.029	0.029	0.000	0.000	0.000	0.000
114	A	110	ASP	-1	-0.883	-0.946	40.915	7.613	7.613	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.060	-0.029	41.747	-0.183	-0.183	0.000	0.000	0.000	0.000
116	A	112	ALA	0	0.017	0.011	42.438	0.147	0.147	0.000	0.000	0.000	0.000
117	A	113	PRO	0	-0.028	0.006	42.131	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	114	THR	0	0.025	0.003	44.027	-0.230	-0.230	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.022	-0.029	44.996	0.082	0.082	0.000	0.000	0.000	0.000
120	A	116	SER	0	-0.050	-0.025	46.366	-0.235	-0.235	0.000	0.000	0.000	0.000
121	A	117	ILE	0	-0.020	0.008	46.755	0.175	0.175	0.000	0.000	0.000	0.000
122	A	118	PHE	0	-0.022	-0.013	46.543	-0.126	-0.126	0.000	0.000	0.000	0.000
123	A	119	PRO	0	0.012	0.014	48.837	0.121	0.121	0.000	0.000	0.000	0.000
124	A	120	PRO	0	-0.001	0.003	49.239	0.070	0.070	0.000	0.000	0.000	0.000
125	A	121	SER	0	0.041	0.019	49.080	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	122	SER	0	0.070	0.010	51.530	0.032	0.032	0.000	0.000	0.000	0.000
127	A	123	GLU	-1	-0.891	-0.935	50.667	6.214	6.214	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.039	-0.019	45.845	0.157	0.157	0.000	0.000	0.000	0.000
129	A	125	LEU	0	0.025	0.016	49.585	0.041	0.041	0.000	0.000	0.000	0.000
130	A	126	THR	0	-0.047	-0.037	52.371	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	127	SER	0	-0.065	-0.029	48.618	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	128	GLY	0	-0.015	0.004	49.419	0.091	0.091	0.000	0.000	0.000	0.000
133	A	129	GLY	0	-0.024	-0.012	47.375	0.096	0.096	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.019	-0.007	47.576	-0.125	-0.125	0.000	0.000	0.000	0.000
135	A	131	SER	0	0.017	0.020	43.780	0.151	0.151	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.022	0.003	45.847	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	133	VAL	0	0.013	0.011	42.319	0.176	0.176	0.000	0.000	0.000	0.000
138	A	134	CYS	0	-0.082	-0.034	43.371	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	135	PHE	0	-0.009	-0.005	41.159	0.235	0.235	0.000	0.000	0.000	0.000
140	A	136	LEU	0	0.015	-0.006	40.566	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	137	ASN	0	0.030	-0.004	40.310	0.380	0.380	0.000	0.000	0.000	0.000
142	A	138	ASN	0	-0.026	-0.029	40.136	-0.249	-0.249	0.000	0.000	0.000	0.000
143	A	139	PHE	0	-0.006	0.023	36.862	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	140	TYR	0	-0.003	-0.004	34.170	0.236	0.236	0.000	0.000	0.000	0.000
145	A	141	PRO	0	0.087	0.045	35.345	-0.185	-0.185	0.000	0.000	0.000	0.000
146	A	142	LYS	1	0.923	0.953	29.406	-10.131	-10.131	0.000	0.000	0.000	0.000
147	A	143	ASP	-1	-0.931	-0.965	33.337	9.282	9.282	0.000	0.000	0.000	0.000
148	A	144	ILE	0	0.011	0.021	35.528	-0.271	-0.271	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.063	-0.039	37.768	0.086	0.086	0.000	0.000	0.000	0.000
150	A	146	VAL	0	0.069	0.021	39.673	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	147	LYS	1	0.794	0.904	41.682	-7.281	-7.281	0.000	0.000	0.000	0.000
152	A	148	TRP	0	0.025	0.004	42.435	-0.217	-0.217	0.000	0.000	0.000	0.000
153	A	149	LYS	1	0.809	0.870	46.296	-6.270	-6.270	0.000	0.000	0.000	0.000
154	A	150	ILE	0	0.039	0.019	48.618	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	151	ASP	-1	-0.742	-0.887	51.830	5.600	5.600	0.000	0.000	0.000	0.000
156	A	152	GLY	0	-0.027	-0.006	55.033	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	153	SER	0	-0.068	-0.039	53.207	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.884	-0.941	50.236	6.256	6.256	0.000	0.000	0.000	0.000
159	A	155	ARG	1	0.959	0.995	43.801	-6.865	-6.865	0.000	0.000	0.000	0.000
160	A	156	GLN	0	0.065	0.039	44.558	0.276	0.276	0.000	0.000	0.000	0.000
161	A	157	ASN	0	-0.019	-0.040	40.359	0.095	0.095	0.000	0.000	0.000	0.000
162	A	158	GLY	0	0.023	0.046	39.680	0.213	0.213	0.000	0.000	0.000	0.000
163	A	159	VAL	0	-0.040	-0.023	38.327	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	160	LEU	0	0.032	0.027	33.918	0.246	0.246	0.000	0.000	0.000	0.000
165	A	161	ASN	0	0.005	0.005	34.837	-0.378	-0.378	0.000	0.000	0.000	0.000
166	A	162	SER	0	0.003	0.000	32.821	0.365	0.365	0.000	0.000	0.000	0.000
167	A	163	TRP	0	0.023	0.010	31.445	-0.196	-0.196	0.000	0.000	0.000	0.000
168	A	164	THR	0	0.037	0.029	31.334	0.252	0.252	0.000	0.000	0.000	0.000
169	A	165	ASP	-1	-0.841	-0.935	28.258	10.846	10.846	0.000	0.000	0.000	0.000
170	A	166	GLN	0	-0.077	-0.045	30.478	0.014	0.014	0.000	0.000	0.000	0.000
171	A	167	ASP	-1	-0.762	-0.863	32.176	8.439	8.439	0.000	0.000	0.000	0.000
172	A	168	SER	0	-0.013	-0.006	33.138	-0.157	-0.157	0.000	0.000	0.000	0.000
173	A	169	LYS	1	0.833	0.904	34.772	-8.009	-8.009	0.000	0.000	0.000	0.000
174	A	170	ASP	-1	-0.793	-0.891	38.576	7.697	7.697	0.000	0.000	0.000	0.000
175	A	171	SER	0	-0.008	-0.013	35.495	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	172	THR	0	-0.100	-0.045	36.048	0.108	0.108	0.000	0.000	0.000	0.000
177	A	173	TYR	0	0.000	-0.011	30.065	0.298	0.298	0.000	0.000	0.000	0.000
178	A	174	SER	0	0.035	0.024	35.700	-0.376	-0.376	0.000	0.000	0.000	0.000
179	A	175	MET	0	-0.024	0.002	35.722	0.291	0.291	0.000	0.000	0.000	0.000
180	A	176	SER	0	-0.037	-0.004	37.156	-0.272	-0.272	0.000	0.000	0.000	0.000
181	A	177	SER	0	-0.002	-0.006	37.833	0.153	0.153	0.000	0.000	0.000	0.000
182	A	178	THR	0	0.016	-0.006	39.494	-0.279	-0.279	0.000	0.000	0.000	0.000
183	A	179	LEU	0	-0.012	0.012	40.643	0.173	0.173	0.000	0.000	0.000	0.000
184	A	180	THR	0	0.018	-0.005	41.861	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	181	LEU	0	-0.045	-0.012	43.696	0.068	0.068	0.000	0.000	0.000	0.000
186	A	182	THR	0	0.050	0.001	46.594	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.930	0.967	48.925	-5.900	-5.900	0.000	0.000	0.000	0.000
188	A	184	ASP	-1	-0.850	-0.926	52.085	5.850	5.850	0.000	0.000	0.000	0.000
189	A	185	GLU	-1	-0.836	-0.899	49.840	6.165	6.165	0.000	0.000	0.000	0.000
190	A	186	TYR	0	-0.056	-0.017	51.129	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	187	GLU	-1	-0.865	-0.949	52.943	5.651	5.651	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.747	0.877	53.278	-6.037	-6.037	0.000	0.000	0.000	0.000
193	A	189	HIS	1	0.746	0.877	53.620	-5.938	-5.938	0.000	0.000	0.000	0.000
194	A	190	ASN	0	0.059	0.029	56.683	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	191	SER	0	-0.025	-0.002	56.069	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	192	TYR	0	0.011	0.012	50.121	0.158	0.158	0.000	0.000	0.000	0.000
197	A	193	THR	0	-0.037	-0.029	50.612	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.851	-0.922	46.731	6.258	6.258	0.000	0.000	0.000	0.000
199	A	196	ALA	0	0.046	0.026	43.739	0.183	0.183	0.000	0.000	0.000	0.000
200	A	197	THR	0	0.001	0.004	41.934	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.039	-0.026	49.956	0.014	0.014	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.026	0.013	47.832	0.086	0.086	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.003	0.013	46.090	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.009	0.008	48.344	0.120	0.120	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.908	0.949	49.500	-6.292	-6.292	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.038	0.007	50.951	0.091	0.091	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.007	0.019	50.859	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.025	-0.032	55.430	0.036	0.036	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.933	0.975	58.025	-5.191	-5.191	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.004	-0.001	56.232	0.019	0.019	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.890	-0.952	56.474	5.371	5.371	0.000	0.000	0.000	0.000

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