FMO DATABASE

FMODB ID: YZ8G2

Calculation Name: 1BKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BKN

Chain ID: A

ChEMBL ID:

UniProt ID: P23367

Base Structure: X-ray

Registration Date: 2023-09-20

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3721946.105949
FMO2-HF: Nuclear repulsion	3611735.415507
FMO2-HF: Total energy	-110210.690442
FMO2-MP2: Total energy	-110534.658356

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:20:VAL)

Summations of interaction energy for fragment #1(A:20:VAL)

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.
-9.896	-3.779	3.634	-3.109	-6.642	-0.013

Interaction energy analysis for fragmet #1(A:20:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.029

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	22	ARG	1	0.778	0.857	3.818	-2.440	-0.989	-0.019	-0.672	-0.761	0.000
4	A	23	PRO	0	0.063	0.038	4.368	-0.627	-0.507	-0.001	-0.016	-0.103	0.000
5	A	24	ALA	0	0.002	-0.014	6.498	0.044	0.044	0.000	0.000	0.000	0.000
6	A	25	SER	0	-0.027	-0.021	2.503	-1.238	-0.372	1.586	-1.117	-1.335	-0.011
7	A	26	VAL	0	0.095	0.044	2.267	-0.984	-0.134	1.265	-0.503	-1.612	0.000
8	A	27	VAL	0	-0.037	-0.019	3.964	0.055	0.165	0.001	-0.008	-0.103	0.000
9	A	28	LYS	1	0.817	0.878	6.324	-0.787	-0.787	0.000	0.000	0.000	0.000
10	A	29	GLU	-1	-0.841	-0.903	2.830	-0.538	-0.030	0.247	-0.169	-0.587	0.000
11	A	30	LEU	0	0.027	0.022	5.392	-0.042	-0.016	-0.001	-0.002	-0.023	0.000
12	A	31	VAL	0	-0.034	-0.025	7.719	0.025	0.025	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.818	-0.891	8.422	0.525	0.525	0.000	0.000	0.000	0.000
14	A	33	ASN	0	-0.066	-0.064	7.016	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	34	SER	0	-0.050	-0.062	10.636	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.032	-0.025	13.021	0.004	0.004	0.000	0.000	0.000	0.000
17	A	36	ASP	-1	-0.897	-0.935	13.419	0.096	0.096	0.000	0.000	0.000	0.000
18	A	37	ALA	0	-0.076	-0.024	14.677	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.013	0.002	16.406	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	39	ALA	0	-0.063	-0.021	16.769	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	40	THR	0	-0.016	-0.015	18.650	0.015	0.015	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.874	0.929	20.325	0.038	0.038	0.000	0.000	0.000	0.000
23	A	42	ILE	0	0.034	0.013	14.044	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	43	ASP	-1	-0.830	-0.886	17.446	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	44	ILE	0	-0.007	-0.002	11.778	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.802	-0.873	15.334	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	46	ILE	0	0.000	-0.004	12.447	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.820	-0.902	14.891	-0.157	-0.157	0.000	0.000	0.000	0.000
29	A	48	ARG	1	0.832	0.882	15.270	0.139	0.139	0.000	0.000	0.000	0.000
30	A	49	GLY	0	0.039	0.020	14.437	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	50	GLY	0	-0.045	-0.029	11.281	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	51	ALA	0	0.050	0.026	10.967	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.809	0.913	11.989	0.219	0.219	0.000	0.000	0.000	0.000
34	A	53	LEU	0	-0.010	-0.004	13.843	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	54	ILE	0	0.040	0.015	8.500	0.048	0.048	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.797	0.882	11.918	0.173	0.173	0.000	0.000	0.000	0.000
37	A	56	ILE	0	0.006	0.006	9.786	0.043	0.043	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.844	0.920	13.539	0.099	0.099	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.797	-0.874	14.822	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.023	-0.032	17.472	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	60	GLY	0	0.023	0.022	18.553	0.013	0.013	0.000	0.000	0.000	0.000
42	A	61	CYS	0	-0.053	-0.029	18.498	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	62	GLY	0	0.004	-0.006	18.041	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	63	ILE	0	-0.039	-0.029	13.836	0.001	0.001	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.818	0.903	18.414	0.109	0.109	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.873	0.915	20.173	0.102	0.102	0.000	0.000	0.000	0.000
47	A	66	ASP	-1	-0.841	-0.907	20.671	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	67	GLU	-1	-0.719	-0.862	17.039	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.014	-0.015	16.056	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	69	ALA	0	0.010	0.012	15.644	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.019	-0.005	15.367	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	71	ALA	0	-0.020	0.005	12.360	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	72	LEU	0	0.000	0.004	11.017	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	73	ALA	0	0.008	0.022	11.096	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.837	0.906	6.696	0.728	0.728	0.000	0.000	0.000	0.000
56	A	75	HIS	0	0.031	0.009	10.645	0.051	0.051	0.000	0.000	0.000	0.000
57	A	76	ALA	0	0.011	0.002	13.058	0.038	0.038	0.000	0.000	0.000	0.000
58	A	77	THR	0	-0.024	-0.005	10.062	0.042	0.042	0.000	0.000	0.000	0.000
59	A	78	SER	0	-0.018	-0.005	13.021	0.039	0.039	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.865	0.935	16.737	0.217	0.217	0.000	0.000	0.000	0.000
61	A	80	ILE	0	0.042	-0.004	16.415	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	81	ALA	0	0.011	0.008	18.736	0.006	0.006	0.000	0.000	0.000	0.000
63	A	82	SER	0	-0.012	-0.005	19.415	0.000	0.000	0.000	0.000	0.000	0.000
64	A	83	LEU	0	-0.065	-0.036	16.659	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	84	ASP	-1	-0.907	-0.951	20.839	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.919	-0.960	24.362	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	86	LEU	0	-0.089	-0.050	19.599	0.000	0.000	0.000	0.000	0.000	0.000
68	A	87	GLU	-1	-0.919	-0.948	23.397	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	88	ALA	0	-0.030	-0.013	21.046	0.004	0.004	0.000	0.000	0.000	0.000
70	A	89	ILE	0	0.091	0.049	19.138	0.003	0.003	0.000	0.000	0.000	0.000
71	A	90	ILE	0	-0.048	-0.021	15.553	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	91	SER	0	-0.047	-0.020	15.713	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	92	LEU	0	-0.049	-0.029	17.676	0.017	0.017	0.000	0.000	0.000	0.000
74	A	93	GLY	0	0.018	-0.012	14.033	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	94	PHE	0	0.008	0.022	9.520	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	95	ARG	1	0.979	0.992	8.637	0.193	0.193	0.000	0.000	0.000	0.000
77	A	96	GLY	0	0.007	0.007	8.138	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.832	-0.896	7.751	-0.541	-0.541	0.000	0.000	0.000	0.000
79	A	98	ALA	0	0.078	0.026	4.472	-0.196	-0.125	-0.001	-0.006	-0.064	0.000
80	A	99	LEU	0	-0.031	-0.030	4.582	-0.562	-0.446	-0.001	-0.007	-0.108	0.000
81	A	100	ALA	0	0.023	0.021	6.670	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	101	SER	0	-0.014	-0.015	2.977	-0.352	0.097	0.133	-0.141	-0.441	0.000
83	A	102	ILE	0	-0.002	0.004	2.735	-1.980	-0.607	0.425	-0.439	-1.358	-0.002
84	A	103	SER	0	-0.032	-0.026	4.298	0.208	0.261	0.000	-0.014	-0.038	0.000
85	A	104	SER	0	0.002	0.004	6.232	0.157	0.157	0.000	0.000	0.000	0.000
86	A	105	VAL	0	-0.078	-0.035	3.987	-0.118	0.006	0.000	-0.015	-0.109	0.000
87	A	106	SER	0	-0.010	0.011	7.385	0.140	0.140	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.924	0.956	9.856	0.423	0.423	0.000	0.000	0.000	0.000
89	A	108	LEU	0	0.018	0.026	8.494	0.044	0.044	0.000	0.000	0.000	0.000
90	A	109	THR	0	-0.063	-0.030	11.788	0.076	0.076	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.025	0.021	12.127	0.028	0.028	0.000	0.000	0.000	0.000
92	A	111	THR	0	0.019	-0.006	14.285	0.033	0.033	0.000	0.000	0.000	0.000
93	A	112	SER	0	-0.002	-0.002	16.791	0.010	0.010	0.000	0.000	0.000	0.000
94	A	113	ARG	1	0.916	0.992	18.785	0.088	0.088	0.000	0.000	0.000	0.000
95	A	114	THR	0	0.004	0.027	21.236	0.004	0.004	0.000	0.000	0.000	0.000
96	A	115	ALA	0	-0.001	-0.018	22.884	0.002	0.002	0.000	0.000	0.000	0.000
97	A	116	GLU	-1	-0.833	-0.903	25.799	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	117	GLN	0	-0.076	-0.049	27.995	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	118	GLN	0	-0.042	-0.019	24.298	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.925	-0.952	27.548	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	120	ALA	0	-0.038	-0.064	23.524	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	121	TRP	0	0.024	0.005	21.654	0.000	0.000	0.000	0.000	0.000	0.000
103	A	122	GLN	0	0.016	0.011	18.829	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	123	ALA	0	0.024	0.017	16.168	0.013	0.013	0.000	0.000	0.000	0.000
105	A	124	TYR	0	-0.039	-0.025	16.752	0.001	0.001	0.000	0.000	0.000	0.000
106	A	125	ALA	0	-0.011	-0.002	15.724	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.729	-0.813	10.572	-0.648	-0.648	0.000	0.000	0.000	0.000
108	A	127	GLY	0	-0.040	-0.055	13.106	0.046	0.046	0.000	0.000	0.000	0.000
109	A	128	ARG	1	0.758	0.856	11.479	0.521	0.521	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.898	-0.927	17.626	-0.232	-0.232	0.000	0.000	0.000	0.000
111	A	130	MET	0	-0.039	0.000	19.066	0.020	0.020	0.000	0.000	0.000	0.000
112	A	131	ASN	0	0.078	0.035	18.598	0.001	0.001	0.000	0.000	0.000	0.000
113	A	132	VAL	0	-0.032	-0.035	16.245	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	133	THR	0	-0.013	-0.035	18.473	0.026	0.026	0.000	0.000	0.000	0.000
115	A	134	VAL	0	-0.053	-0.012	20.065	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	135	LYS	1	0.803	0.914	21.634	0.226	0.226	0.000	0.000	0.000	0.000
117	A	136	PRO	0	0.079	0.031	23.381	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	137	ALA	0	-0.017	-0.012	23.321	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	138	ALA	0	0.020	0.018	25.320	0.009	0.009	0.000	0.000	0.000	0.000
120	A	139	HIS	0	0.035	0.015	19.893	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	140	PRO	0	-0.017	-0.001	23.147	0.007	0.007	0.000	0.000	0.000	0.000
122	A	141	VAL	0	-0.015	-0.016	22.920	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.055	0.043	20.147	0.011	0.011	0.000	0.000	0.000	0.000
124	A	143	THR	0	-0.062	-0.019	14.144	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	144	THR	0	0.027	-0.015	15.609	0.018	0.018	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.031	-0.011	9.417	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	146	GLU	-1	-0.778	-0.859	12.876	-0.258	-0.258	0.000	0.000	0.000	0.000
128	A	147	VAL	0	0.021	-0.002	7.721	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	148	LEU	0	-0.052	-0.028	11.035	0.068	0.068	0.000	0.000	0.000	0.000
130	A	149	ASP	-1	-0.937	-0.958	8.040	-1.101	-1.101	0.000	0.000	0.000	0.000
131	A	163	THR	0	-0.005	-0.025	14.260	0.024	0.024	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.899	-0.933	15.330	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.978	0.979	16.088	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.006	-0.012	14.978	0.004	0.004	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.711	-0.828	10.223	0.092	0.092	0.000	0.000	0.000	0.000
136	A	168	PHE	0	0.053	0.018	12.248	0.023	0.023	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.017	-0.020	14.539	0.002	0.002	0.000	0.000	0.000	0.000
138	A	170	HIS	0	0.006	0.014	10.722	0.088	0.088	0.000	0.000	0.000	0.000
139	A	171	ILE	0	0.043	0.028	10.192	0.061	0.061	0.000	0.000	0.000	0.000
140	A	172	ASP	-1	-0.823	-0.881	12.003	0.084	0.084	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.699	-0.813	14.152	0.240	0.240	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.034	-0.015	8.377	0.013	0.013	0.000	0.000	0.000	0.000
143	A	175	ILE	0	0.011	-0.006	12.198	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	176	ARG	1	0.791	0.901	14.500	-0.150	-0.150	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.862	0.920	14.122	-0.375	-0.375	0.000	0.000	0.000	0.000
146	A	178	ILE	0	0.050	0.027	10.925	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	179	ALA	0	-0.002	-0.002	15.594	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	180	LEU	0	-0.041	-0.019	18.702	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	181	ALA	0	0.002	0.019	17.329	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	182	ARG	1	0.833	0.897	17.472	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.033	-0.007	20.234	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.800	-0.859	22.129	0.047	0.047	0.000	0.000	0.000	0.000
153	A	185	VAL	0	0.029	0.016	18.494	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	186	THR	0	-0.056	-0.013	20.692	0.008	0.008	0.000	0.000	0.000	0.000
155	A	187	ILE	0	0.012	0.018	16.203	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	188	ASN	0	-0.088	-0.059	18.815	0.018	0.018	0.000	0.000	0.000	0.000
157	A	189	LEU	0	0.049	0.052	14.886	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.046	-0.050	18.004	0.010	0.010	0.000	0.000	0.000	0.000
159	A	191	HIS	0	0.036	-0.005	17.780	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	192	ASN	0	0.018	0.017	19.301	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.034	0.033	21.223	0.010	0.010	0.000	0.000	0.000	0.000
162	A	194	LYS	1	0.913	0.962	23.063	0.052	0.052	0.000	0.000	0.000	0.000
163	A	195	ILE	0	-0.013	-0.012	22.371	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	196	VAL	0	-0.050	-0.017	20.465	0.006	0.006	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.850	0.905	19.174	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	198	GLN	0	0.005	0.001	21.659	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	199	TYR	0	0.018	0.013	18.619	0.002	0.002	0.000	0.000	0.000	0.000
168	A	200	ARG	1	1.005	1.002	22.670	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	201	ALA	0	-0.021	0.012	24.171	0.008	0.008	0.000	0.000	0.000	0.000
170	A	202	VAL	0	-0.062	-0.033	25.324	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	203	PRO	0	-0.053	-0.021	28.108	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	GLU	-1	-0.857	-0.947	30.499	0.041	0.041	0.000	0.000	0.000	0.000
173	A	205	GLY	0	0.008	0.029	32.388	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	206	GLY	0	-0.006	0.002	32.375	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	207	GLN	0	-0.116	-0.079	32.919	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	LYS	1	0.961	0.995	29.624	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.755	-0.888	29.434	0.052	0.052	0.000	0.000	0.000	0.000
178	A	210	ARG	1	0.952	0.969	30.413	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	211	ARG	1	0.827	0.900	20.928	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	212	LEU	0	0.060	0.037	25.952	0.004	0.004	0.000	0.000	0.000	0.000
181	A	213	GLY	0	0.030	0.006	27.021	0.005	0.005	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.104	-0.041	25.859	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.061	-0.038	21.296	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	216	CYS	0	-0.033	-0.015	23.228	0.015	0.015	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.004	0.007	25.675	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	THR	0	-0.044	-0.073	28.526	0.003	0.003	0.000	0.000	0.000	0.000
187	A	219	ALA	0	0.016	0.017	30.742	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	PHE	0	0.045	0.019	28.935	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.035	-0.005	31.007	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.920	-0.947	32.414	0.041	0.041	0.000	0.000	0.000	0.000
191	A	223	GLN	0	-0.010	0.004	34.227	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.061	0.000	32.415	0.004	0.004	0.000	0.000	0.000	0.000
193	A	225	LEU	0	0.034	0.025	34.052	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	226	ALA	0	-0.043	-0.034	33.979	0.005	0.005	0.000	0.000	0.000	0.000
195	A	227	ILE	0	0.020	0.021	32.692	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	228	GLU	-1	-0.917	-0.961	33.601	0.065	0.065	0.000	0.000	0.000	0.000
197	A	229	TRP	0	-0.002	0.019	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	230	GLN	0	0.033	0.001	34.768	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	HIS	0	-0.098	-0.050	36.430	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	232	GLY	0	0.015	0.015	37.285	0.003	0.003	0.000	0.000	0.000	0.000
201	A	233	ASP	-1	-0.874	-0.947	33.220	0.078	0.078	0.000	0.000	0.000	0.000
202	A	234	LEU	0	-0.059	-0.017	32.354	0.007	0.007	0.000	0.000	0.000	0.000
203	A	235	THR	0	0.019	0.003	30.883	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.014	-0.011	29.636	0.010	0.010	0.000	0.000	0.000	0.000
205	A	237	ARG	1	0.905	0.952	29.468	-0.078	-0.078	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.016	0.012	29.077	0.011	0.011	0.000	0.000	0.000	0.000
207	A	239	TRP	0	-0.022	-0.023	27.300	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	240	VAL	0	0.028	-0.002	30.179	0.011	0.011	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.001	-0.004	32.114	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.783	-0.898	33.784	0.063	0.063	0.000	0.000	0.000	0.000
211	A	243	PRO	0	0.020	0.021	36.153	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	ASN	0	-0.027	-0.015	37.193	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	HIS	0	-0.110	-0.050	38.415	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	246	THR	0	-0.002	-0.007	32.324	0.003	0.003	0.000	0.000	0.000	0.000
215	A	247	THR	0	-0.010	-0.011	33.110	0.003	0.003	0.000	0.000	0.000	0.000
216	A	248	PRO	0	0.045	-0.006	31.286	0.005	0.005	0.000	0.000	0.000	0.000
217	A	249	ALA	0	-0.014	0.003	28.768	0.007	0.007	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.027	0.017	27.781	0.007	0.007	0.000	0.000	0.000	0.000
219	A	251	ALA	0	-0.030	-0.005	27.988	0.007	0.007	0.000	0.000	0.000	0.000
220	A	252	GLU	-1	-0.955	-0.977	22.931	0.179	0.179	0.000	0.000	0.000	0.000
221	A	253	ILE	0	-0.097	-0.048	23.359	0.018	0.018	0.000	0.000	0.000	0.000
222	A	254	GLN	0	0.035	0.034	23.163	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	255	TYR	0	-0.090	-0.059	18.566	0.019	0.019	0.000	0.000	0.000	0.000
224	A	256	CYS	0	0.017	0.013	21.692	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	257	TYR	0	-0.063	-0.040	17.793	0.036	0.036	0.000	0.000	0.000	0.000
226	A	258	VAL	0	0.032	0.012	21.483	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	259	ASN	0	0.030	0.018	22.004	0.004	0.004	0.000	0.000	0.000	0.000
228	A	260	GLY	0	0.016	0.014	20.358	0.003	0.003	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.948	0.966	15.177	-0.238	-0.238	0.000	0.000	0.000	0.000
230	A	262	MET	0	-0.032	-0.005	16.512	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	263	MET	0	-0.004	0.008	17.221	0.062	0.062	0.000	0.000	0.000	0.000
232	A	264	ARG	1	0.969	0.955	17.710	-0.341	-0.341	0.000	0.000	0.000	0.000
233	A	265	ASP	-1	-0.821	-0.894	21.144	0.229	0.229	0.000	0.000	0.000	0.000
234	A	266	ARG	1	0.971	0.985	24.113	-0.225	-0.225	0.000	0.000	0.000	0.000
235	A	267	LEU	0	-0.008	-0.003	26.682	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.033	0.008	25.137	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	269	ASN	0	-0.043	-0.039	24.748	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	270	HIS	0	-0.002	0.015	28.774	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.037	0.025	31.818	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	272	ILE	0	-0.004	-0.007	28.850	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	273	ARG	1	0.824	0.902	30.934	-0.128	-0.128	0.000	0.000	0.000	0.000
242	A	274	GLN	0	-0.002	-0.008	33.902	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	275	ALA	0	0.027	0.016	36.219	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	276	CYS	0	-0.080	-0.055	35.187	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.973	-0.980	37.962	0.087	0.087	0.000	0.000	0.000	0.000
246	A	278	ASP	-1	-0.789	-0.869	39.672	0.073	0.073	0.000	0.000	0.000	0.000
247	A	279	LYS	1	0.774	0.898	41.244	-0.062	-0.062	0.000	0.000	0.000	0.000
248	A	280	LEU	0	-0.027	-0.030	40.451	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.025	0.035	41.808	0.003	0.003	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.062	-0.039	39.700	0.001	0.001	0.000	0.000	0.000	0.000
251	A	283	ASP	-1	-0.803	-0.878	36.028	0.106	0.106	0.000	0.000	0.000	0.000
252	A	284	GLN	0	-0.027	-0.029	33.902	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	GLN	0	-0.074	-0.032	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	286	PRO	0	0.026	0.030	29.887	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	287	ALA	0	0.035	0.016	28.567	0.010	0.010	0.000	0.000	0.000	0.000
256	A	288	PHE	0	-0.025	-0.025	25.167	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	289	VAL	0	-0.010	-0.014	24.021	0.013	0.013	0.000	0.000	0.000	0.000
258	A	290	LEU	0	-0.017	0.004	25.936	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	291	TYR	0	-0.056	-0.062	22.706	0.016	0.016	0.000	0.000	0.000	0.000
260	A	292	LEU	0	-0.014	-0.005	25.806	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	293	GLU	-1	-0.940	-0.972	26.069	0.108	0.108	0.000	0.000	0.000	0.000
262	A	294	ILE	0	-0.041	-0.021	26.416	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.830	-0.918	28.272	0.094	0.094	0.000	0.000	0.000	0.000
264	A	296	PRO	0	-0.046	-0.037	26.268	0.009	0.009	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.028	0.014	26.563	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	GLN	0	-0.042	-0.007	20.171	0.002	0.002	0.000	0.000	0.000	0.000
267	A	299	VAL	0	-0.022	-0.004	23.825	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	315	SER	0	0.058	0.005	30.508	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	316	ARG	1	0.945	0.977	32.662	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	317	LEU	0	0.051	0.028	35.255	0.001	0.001	0.000	0.000	0.000	0.000
271	A	318	VAL	0	0.024	0.017	29.995	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	319	HIS	0	-0.014	-0.012	33.056	0.004	0.004	0.000	0.000	0.000	0.000
273	A	320	ASP	-1	-0.804	-0.912	33.904	0.090	0.090	0.000	0.000	0.000	0.000
274	A	321	PHE	0	-0.051	-0.008	32.657	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	322	ILE	0	-0.001	-0.006	30.069	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	323	TYR	0	-0.095	-0.056	34.150	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	324	GLN	0	-0.032	-0.025	36.582	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	325	GLY	0	0.029	0.004	36.365	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	326	VAL	0	0.004	-0.016	33.293	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	327	LEU	0	0.030	0.022	36.421	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	328	SER	0	-0.114	-0.068	39.692	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	329	VAL	0	-0.026	-0.013	37.162	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	330	LEU	0	-0.038	-0.006	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	331	GLN	0	-0.030	0.009	40.816	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:VAL)