FMO DATABASE

FMODB ID: 525KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2168011.608941
FMO2-HF: Nuclear repulsion	2085289.250944
FMO2-HF: Total energy	-82722.357996
FMO2-MP2: Total energy	-82963.349921

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.
-57.745	-52.649	2.903	-3.443	-4.557	0.035

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 : -0.899 / q_NPA : -0.962

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	0.025	0.026	3.883	-1.867	-0.529	-0.006	-0.557	-0.776	0.002
4	A	4	MET	0	-0.008	-0.009	6.124	-2.109	-2.109	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.013	-0.007	9.388	-1.290	-1.290	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.012	-0.023	12.289	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.068	-0.009	15.354	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.043	0.023	18.702	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.074	0.030	17.466	0.325	0.325	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.010	0.006	19.967	0.079	0.079	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.005	-0.010	23.582	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.068	0.055	26.267	-0.204	-0.204	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.026	-0.009	29.903	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.008	0.016	31.881	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.022	0.005	34.491	0.195	0.195	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.027	-0.020	36.241	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.836	-0.901	33.797	8.787	8.787	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.047	-0.033	30.755	0.120	0.120	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.049	0.037	27.267	0.066	0.066	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.071	-0.061	24.775	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.006	0.012	19.186	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.012	0.025	19.113	0.324	0.324	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.041	-0.021	13.161	0.544	0.544	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.832	0.926	13.317	-16.885	-16.885	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.033	0.001	9.466	0.442	0.442	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.007	0.000	6.111	-0.684	-0.684	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.017	0.004	5.427	4.261	4.261	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.030	0.022	9.575	-0.738	-0.738	0.000	0.000	0.000	0.000
29	A	27	ILE	0	0.000	0.011	9.095	0.479	0.479	0.000	0.000	0.000	0.000
30	A	27	VAL	0	0.002	-0.007	12.128	-0.282	-0.282	0.000	0.000	0.000	0.000
31	A	27	HIS	0	-0.022	-0.015	13.670	1.262	1.262	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.011	0.002	17.240	-0.539	-0.539	0.000	0.000	0.000	0.000
33	A	28	THR	0	-0.029	-0.028	19.174	-0.430	-0.430	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.067	0.038	20.636	-0.696	-0.696	0.000	0.000	0.000	0.000
35	A	30	ASN	0	-0.055	-0.021	17.950	0.049	0.049	0.000	0.000	0.000	0.000
36	A	31	THR	0	0.060	0.037	14.888	1.160	1.160	0.000	0.000	0.000	0.000
37	A	32	TYR	0	0.009	0.003	13.449	-1.136	-1.136	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.018	0.026	12.153	1.714	1.714	0.000	0.000	0.000	0.000
39	A	34	GLU	-1	-0.884	-0.937	14.210	15.739	15.739	0.000	0.000	0.000	0.000
40	A	35	TRP	0	0.001	-0.007	15.482	0.806	0.806	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.019	-0.026	15.951	-0.903	-0.903	0.000	0.000	0.000	0.000
42	A	37	LEU	0	0.000	0.001	19.362	0.214	0.214	0.000	0.000	0.000	0.000
43	A	38	GLN	0	-0.015	0.008	20.539	0.428	0.428	0.000	0.000	0.000	0.000
44	A	39	LYS	1	0.848	0.920	22.988	-10.094	-10.094	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.033	-0.004	26.159	0.290	0.290	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.001	0.009	27.034	-0.296	-0.296	0.000	0.000	0.000	0.000
47	A	42	GLN	0	-0.018	0.000	26.538	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	43	SER	0	0.048	0.014	23.080	0.396	0.396	0.000	0.000	0.000	0.000
49	A	44	PRO	0	-0.011	0.003	18.640	-0.383	-0.383	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.855	0.934	21.210	-11.437	-11.437	0.000	0.000	0.000	0.000
51	A	46	LEU	0	0.018	0.016	19.003	0.024	0.024	0.000	0.000	0.000	0.000
52	A	47	LEU	0	-0.033	-0.020	21.284	-0.762	-0.762	0.000	0.000	0.000	0.000
53	A	48	ILE	0	-0.010	-0.009	20.473	-0.554	-0.554	0.000	0.000	0.000	0.000
54	A	49	TYR	0	0.047	0.013	18.842	0.782	0.782	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.895	0.943	17.918	-14.236	-14.236	0.000	0.000	0.000	0.000
56	A	51	ILE	0	0.001	0.010	17.452	-0.562	-0.562	0.000	0.000	0.000	0.000
57	A	52	SER	0	-0.003	-0.010	18.977	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.054	-0.006	22.354	-0.413	-0.413	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.859	0.914	23.500	-9.548	-9.548	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.006	0.002	23.782	-0.221	-0.221	0.000	0.000	0.000	0.000
61	A	56	SER	0	0.047	0.009	25.874	-0.355	-0.355	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.013	-0.001	28.443	0.237	0.237	0.000	0.000	0.000	0.000
63	A	58	VAL	0	-0.069	-0.007	26.020	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	59	PRO	0	0.040	0.016	29.320	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	60	ASP	-1	-0.806	-0.902	30.523	9.469	9.469	0.000	0.000	0.000	0.000
66	A	61	ARG	1	0.731	0.835	30.565	-9.130	-9.130	0.000	0.000	0.000	0.000
67	A	62	PHE	0	0.031	0.029	25.776	0.193	0.193	0.000	0.000	0.000	0.000
68	A	63	SER	0	-0.017	-0.010	26.337	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.050	0.023	22.302	0.235	0.235	0.000	0.000	0.000	0.000
70	A	65	SER	0	-0.010	-0.005	22.953	-0.286	-0.286	0.000	0.000	0.000	0.000
71	A	66	GLY	0	-0.026	-0.013	19.205	0.070	0.070	0.000	0.000	0.000	0.000
72	A	67	SER	0	0.015	-0.013	19.690	-0.256	-0.256	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.018	0.010	19.289	0.215	0.215	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.046	-0.027	13.489	0.830	0.830	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.822	-0.898	15.113	16.981	16.981	0.000	0.000	0.000	0.000
76	A	71	PHE	0	-0.008	0.016	13.596	-1.178	-1.178	0.000	0.000	0.000	0.000
77	A	72	THR	0	0.006	-0.006	17.487	0.187	0.187	0.000	0.000	0.000	0.000
78	A	73	LEU	0	-0.030	0.001	20.358	-0.353	-0.353	0.000	0.000	0.000	0.000
79	A	74	LYS	1	0.909	0.945	22.010	-10.142	-10.142	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.001	0.003	25.055	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	76	SER	0	-0.012	-0.024	28.354	-0.181	-0.181	0.000	0.000	0.000	0.000
82	A	77	ARG	1	0.906	0.942	31.785	-8.633	-8.633	0.000	0.000	0.000	0.000
83	A	78	VAL	0	0.012	0.022	30.246	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.791	-0.877	32.764	8.299	8.299	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.045	0.009	32.794	0.269	0.269	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.790	-0.876	32.737	9.566	9.566	0.000	0.000	0.000	0.000
87	A	82	ASP	-1	-0.798	-0.862	28.854	10.068	10.068	0.000	0.000	0.000	0.000
88	A	83	LEU	0	-0.042	0.005	27.684	0.530	0.530	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.034	0.006	25.667	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	85	VAL	0	-0.044	-0.014	19.191	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	86	TYR	0	0.000	-0.020	20.192	0.146	0.146	0.000	0.000	0.000	0.000
92	A	87	TYR	0	0.013	-0.005	14.857	0.423	0.423	0.000	0.000	0.000	0.000
93	A	89	PHE	0	0.000	-0.014	10.245	1.068	1.068	0.000	0.000	0.000	0.000
94	A	90	GLN	0	0.007	-0.014	5.589	-3.419	-3.419	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.015	-0.001	8.779	1.983	1.983	0.000	0.000	0.000	0.000
96	A	92	SER	0	-0.026	-0.015	10.320	-0.166	-0.166	0.000	0.000	0.000	0.000
97	A	93	HIS	0	-0.011	-0.007	6.196	-0.194	-0.194	0.000	0.000	0.000	0.000
98	A	94	ALA	0	0.003	-0.001	6.458	-0.278	-0.278	0.000	0.000	0.000	0.000
99	A	95	PRO	0	0.024	0.023	2.465	-13.552	-10.100	2.893	-2.793	-3.552	0.033
100	A	96	ARG	1	0.859	0.946	4.555	-33.249	-33.155	-0.001	-0.027	-0.066	0.000
101	A	97	THR	0	-0.008	-0.001	3.499	-0.336	-0.124	0.017	-0.066	-0.163	0.000
102	A	98	PHE	0	0.022	-0.003	6.552	-2.868	-2.868	0.000	0.000	0.000	0.000
103	A	99	GLY	0	0.009	0.011	9.231	1.497	1.497	0.000	0.000	0.000	0.000
104	A	100	GLY	0	-0.032	-0.025	11.824	-0.393	-0.393	0.000	0.000	0.000	0.000
105	A	101	GLY	0	0.014	0.016	13.277	-0.670	-0.670	0.000	0.000	0.000	0.000
106	A	102	THR	0	-0.050	-0.043	16.682	0.118	0.118	0.000	0.000	0.000	0.000
107	A	103	LYS	1	0.817	0.915	20.114	-11.281	-11.281	0.000	0.000	0.000	0.000
108	A	104	LEU	0	-0.022	-0.006	23.247	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	105	GLU	-1	-0.896	-0.951	26.105	10.246	10.246	0.000	0.000	0.000	0.000
110	A	106	ILE	0	-0.007	-0.008	29.535	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.870	0.916	32.171	-9.377	-9.377	0.000	0.000	0.000	0.000
112	A	108	ARG	1	0.812	0.899	35.359	-7.815	-7.815	0.000	0.000	0.000	0.000
113	A	109	ALA	0	0.028	0.016	38.926	0.042	0.042	0.000	0.000	0.000	0.000
114	A	110	ASP	-1	-0.888	-0.942	41.011	7.533	7.533	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.054	-0.027	41.578	-0.160	-0.160	0.000	0.000	0.000	0.000
116	A	112	ALA	0	0.030	0.015	42.382	0.133	0.133	0.000	0.000	0.000	0.000
117	A	113	PRO	0	0.000	0.014	42.042	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	114	THR	0	0.018	0.005	43.839	-0.220	-0.220	0.000	0.000	0.000	0.000
119	A	115	VAL	0	-0.044	-0.029	44.888	0.046	0.046	0.000	0.000	0.000	0.000
120	A	116	SER	0	-0.030	-0.007	46.062	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	117	ILE	0	-0.030	-0.016	46.419	0.166	0.166	0.000	0.000	0.000	0.000
122	A	118	PHE	0	0.000	-0.005	46.019	-0.128	-0.128	0.000	0.000	0.000	0.000
123	A	119	PRO	0	0.033	0.028	48.446	0.123	0.123	0.000	0.000	0.000	0.000
124	A	120	PRO	0	-0.010	0.006	48.307	0.082	0.082	0.000	0.000	0.000	0.000
125	A	121	SER	0	-0.020	-0.037	49.298	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	122	SER	0	0.058	0.017	51.235	0.026	0.026	0.000	0.000	0.000	0.000
127	A	123	GLU	-1	-0.813	-0.880	50.422	6.161	6.161	0.000	0.000	0.000	0.000
128	A	124	GLN	0	0.002	0.027	46.084	0.076	0.076	0.000	0.000	0.000	0.000
129	A	125	LEU	0	0.038	0.020	49.385	0.039	0.039	0.000	0.000	0.000	0.000
130	A	126	THR	0	-0.050	-0.040	52.085	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	127	SER	0	-0.081	-0.046	48.540	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	128	GLY	0	-0.003	0.007	49.109	0.107	0.107	0.000	0.000	0.000	0.000
133	A	129	GLY	0	-0.045	-0.018	46.899	0.062	0.062	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.030	-0.006	46.956	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	131	SER	0	-0.034	-0.036	42.565	0.058	0.058	0.000	0.000	0.000	0.000
136	A	132	VAL	0	-0.010	0.007	44.912	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	133	VAL	0	-0.013	-0.004	42.284	0.195	0.195	0.000	0.000	0.000	0.000
138	A	134	CYS	0	-0.074	-0.028	43.055	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	135	PHE	0	-0.010	-0.006	41.210	0.231	0.231	0.000	0.000	0.000	0.000
140	A	136	LEU	0	0.031	-0.003	40.373	-0.202	-0.202	0.000	0.000	0.000	0.000
141	A	137	ASN	0	0.032	0.006	40.236	0.325	0.325	0.000	0.000	0.000	0.000
142	A	138	ASN	0	-0.021	-0.033	40.126	-0.269	-0.269	0.000	0.000	0.000	0.000
143	A	139	PHE	0	0.007	0.016	36.312	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	140	TYR	0	-0.001	-0.008	33.912	0.230	0.230	0.000	0.000	0.000	0.000
145	A	141	PRO	0	0.067	0.041	35.178	-0.199	-0.199	0.000	0.000	0.000	0.000
146	A	142	LYS	1	0.920	0.958	28.993	-10.046	-10.046	0.000	0.000	0.000	0.000
147	A	143	ASP	-1	-0.918	-0.963	32.737	9.222	9.222	0.000	0.000	0.000	0.000
148	A	144	ILE	0	-0.011	0.014	35.090	-0.267	-0.267	0.000	0.000	0.000	0.000
149	A	145	ASN	0	-0.048	-0.036	37.122	0.049	0.049	0.000	0.000	0.000	0.000
150	A	146	VAL	0	0.050	0.017	38.831	-0.155	-0.155	0.000	0.000	0.000	0.000
151	A	147	LYS	1	0.800	0.895	40.818	-7.349	-7.349	0.000	0.000	0.000	0.000
152	A	148	TRP	0	0.058	0.014	42.243	-0.156	-0.156	0.000	0.000	0.000	0.000
153	A	149	LYS	1	0.768	0.857	46.242	-6.178	-6.178	0.000	0.000	0.000	0.000
154	A	150	ILE	0	0.052	0.032	48.542	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	151	ASP	-1	-0.741	-0.858	51.781	5.581	5.581	0.000	0.000	0.000	0.000
156	A	152	GLY	0	0.010	0.016	54.411	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	153	SER	0	-0.067	-0.049	52.860	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.852	-0.910	49.931	6.178	6.178	0.000	0.000	0.000	0.000
159	A	155	ARG	1	0.931	0.966	44.643	-6.669	-6.669	0.000	0.000	0.000	0.000
160	A	156	GLN	0	0.071	0.040	44.543	0.304	0.304	0.000	0.000	0.000	0.000
161	A	157	ASN	0	-0.035	-0.032	40.252	0.152	0.152	0.000	0.000	0.000	0.000
162	A	158	GLY	0	0.050	0.054	39.556	0.212	0.212	0.000	0.000	0.000	0.000
163	A	159	VAL	0	-0.051	-0.032	38.137	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	160	LEU	0	0.039	0.029	33.379	0.228	0.228	0.000	0.000	0.000	0.000
165	A	161	ASN	0	0.017	0.013	34.687	-0.346	-0.346	0.000	0.000	0.000	0.000
166	A	162	SER	0	-0.005	0.000	32.620	0.367	0.367	0.000	0.000	0.000	0.000
167	A	163	TRP	0	0.030	0.003	31.408	-0.242	-0.242	0.000	0.000	0.000	0.000
168	A	164	THR	0	-0.003	-0.004	31.249	0.203	0.203	0.000	0.000	0.000	0.000
169	A	165	ASP	-1	-0.807	-0.907	27.384	10.912	10.912	0.000	0.000	0.000	0.000
170	A	166	GLN	0	-0.044	-0.026	30.119	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	167	ASP	-1	-0.779	-0.866	32.204	8.341	8.341	0.000	0.000	0.000	0.000
172	A	168	SER	0	-0.033	-0.043	32.998	-0.128	-0.128	0.000	0.000	0.000	0.000
173	A	169	LYS	1	0.815	0.898	34.950	-7.935	-7.935	0.000	0.000	0.000	0.000
174	A	170	ASP	-1	-0.803	-0.882	38.500	7.643	7.643	0.000	0.000	0.000	0.000
175	A	171	SER	0	-0.021	-0.011	35.620	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	172	THR	0	-0.081	-0.034	36.205	0.099	0.099	0.000	0.000	0.000	0.000
177	A	173	TYR	0	-0.045	-0.041	30.611	0.360	0.360	0.000	0.000	0.000	0.000
178	A	174	SER	0	0.031	0.020	35.619	-0.383	-0.383	0.000	0.000	0.000	0.000
179	A	175	MET	0	-0.047	-0.003	35.585	0.275	0.275	0.000	0.000	0.000	0.000
180	A	176	SER	0	-0.030	-0.004	36.785	-0.244	-0.244	0.000	0.000	0.000	0.000
181	A	177	SER	0	-0.014	-0.019	37.492	0.152	0.152	0.000	0.000	0.000	0.000
182	A	178	THR	0	0.028	0.010	39.112	-0.250	-0.250	0.000	0.000	0.000	0.000
183	A	179	LEU	0	-0.008	0.012	40.497	0.151	0.151	0.000	0.000	0.000	0.000
184	A	180	THR	0	0.007	0.011	41.303	-0.129	-0.129	0.000	0.000	0.000	0.000
185	A	181	LEU	0	-0.050	-0.009	43.350	0.063	0.063	0.000	0.000	0.000	0.000
186	A	182	THR	0	0.029	-0.018	46.160	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.854	0.920	48.583	-5.839	-5.839	0.000	0.000	0.000	0.000
188	A	184	ASP	-1	-0.799	-0.889	51.772	5.744	5.744	0.000	0.000	0.000	0.000
189	A	185	GLU	-1	-0.861	-0.894	49.407	6.178	6.178	0.000	0.000	0.000	0.000
190	A	186	TYR	0	-0.064	-0.040	50.907	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	187	GLU	-1	-0.835	-0.954	52.668	5.626	5.626	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.719	0.868	52.866	-6.000	-6.000	0.000	0.000	0.000	0.000
193	A	189	HIS	1	0.763	0.861	52.587	-5.874	-5.874	0.000	0.000	0.000	0.000
194	A	190	ASN	0	0.017	0.007	56.452	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	191	SER	0	-0.025	-0.026	55.922	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	192	TYR	0	0.004	0.007	50.084	0.158	0.158	0.000	0.000	0.000	0.000
197	A	193	THR	0	-0.020	-0.016	50.366	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.820	-0.903	46.009	6.184	6.184	0.000	0.000	0.000	0.000
199	A	196	ALA	0	0.046	0.024	43.339	0.174	0.174	0.000	0.000	0.000	0.000
200	A	197	THR	0	0.000	0.001	41.462	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.014	-0.021	49.151	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.009	0.014	47.634	0.105	0.105	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.002	0.009	45.948	-0.134	-0.134	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.003	-0.001	47.792	0.128	0.128	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.846	0.918	49.477	-6.270	-6.270	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.019	0.000	50.822	0.071	0.071	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.006	0.015	50.307	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.012	-0.009	55.114	0.017	0.017	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.904	0.959	57.789	-5.095	-5.095	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.032	-0.003	55.859	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.798	-0.886	55.854	5.300	5.300	0.000	0.000	0.000	0.000

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