FMO DATABASE

FMODB ID: NN2QQ

Calculation Name: 1R3D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R3D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KQM4

Base Structure: X-ray

Registration Date: 2023-09-22

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3385099.994194
FMO2-HF: Nuclear repulsion	3286983.884117
FMO2-HF: Total energy	-98116.110077
FMO2-MP2: Total energy	-98405.317682

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-1.907	-0.121	-0.003	-0.795	-0.988	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.025

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	2	LEU	0	0.003	0.009	3.876	1.434	2.904	-0.013	-0.701	-0.756	0.002
4	A	3	SER	0	0.015	-0.007	6.491	0.328	0.328	0.000	0.000	0.000	0.000
5	A	4	ASN	0	-0.073	-0.050	8.331	-0.401	-0.401	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.015	0.011	11.471	0.098	0.098	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.007	0.011	14.565	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.029	-0.033	16.534	0.014	0.014	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.014	-0.013	20.343	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.019	0.012	22.292	0.002	0.002	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.977	0.989	20.050	-0.168	-0.168	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.044	0.022	17.652	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.026	-0.026	20.832	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.049	0.022	23.246	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.922	0.960	25.599	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.028	0.007	24.312	0.004	0.004	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.045	0.026	23.485	0.009	0.009	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.010	0.012	15.952	0.023	0.023	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.014	-0.001	20.518	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.016	0.009	15.204	0.031	0.031	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.024	-0.011	17.225	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.039	0.023	14.074	0.030	0.030	0.000	0.000	0.000	0.000
23	A	22	HIS	0	0.017	0.017	14.599	0.012	0.012	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.055	0.015	16.952	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.020	-0.012	17.212	0.027	0.027	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.022	-0.004	18.091	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.017	0.005	18.663	0.030	0.030	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.035	0.007	15.753	0.023	0.023	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.035	0.006	15.291	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.025	-0.003	16.476	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.786	-0.869	19.636	0.015	0.015	0.000	0.000	0.000	0.000
32	A	31	TRP	0	0.021	0.002	18.483	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.015	0.018	22.466	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.025	0.013	24.323	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.016	0.012	25.303	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.009	0.001	20.942	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.011	-0.018	25.595	0.005	0.005	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.049	-0.030	28.721	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.019	-0.007	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.007	0.013	27.740	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.854	0.949	28.593	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.001	0.000	28.886	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.020	-0.007	28.507	0.011	0.011	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.059	-0.029	24.656	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.030	0.023	20.342	0.019	0.019	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.019	0.002	20.135	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.002	-0.001	12.477	0.040	0.040	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.020	0.024	15.681	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.012	-0.014	10.842	0.083	0.083	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.766	-0.890	10.720	0.326	0.326	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.034	-0.030	10.063	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.066	0.011	7.041	0.157	0.157	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.021	-0.002	8.966	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.017	-0.014	11.442	0.034	0.034	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.076	0.038	12.199	0.083	0.083	0.000	0.000	0.000	0.000
56	A	55	THR	0	-0.059	-0.033	14.340	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.047	0.002	9.836	0.129	0.129	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.023	0.024	9.945	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.001	-0.003	12.925	0.039	0.039	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.845	-0.924	6.430	-2.905	-2.905	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.002	-0.009	8.330	-0.281	-0.281	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.018	0.000	9.800	0.062	0.062	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.857	-0.939	8.478	-1.455	-1.455	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.010	0.011	4.120	-0.906	-0.590	0.010	-0.094	-0.232	0.000
65	A	71	ILE	0	-0.012	0.006	6.893	0.353	0.353	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.793	-0.869	10.310	-0.775	-0.775	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.014	-0.008	5.837	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.025	-0.020	7.465	0.385	0.385	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.006	-0.002	8.715	0.297	0.297	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.009	-0.015	9.852	0.091	0.091	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.039	-0.011	8.001	0.119	0.119	0.000	0.000	0.000	0.000
72	A	78	HIS	0	-0.067	-0.034	10.063	0.243	0.243	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.054	-0.029	13.744	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	THR	0	-0.004	-0.024	15.204	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.056	0.012	17.921	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.908	-0.926	19.836	0.016	0.016	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.068	-0.022	19.374	0.010	0.010	0.000	0.000	0.000	0.000
78	A	84	PRO	0	-0.009	0.017	20.945	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.011	-0.002	17.910	0.021	0.021	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.016	0.005	21.130	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.006	0.003	17.022	0.008	0.008	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.008	0.003	20.094	0.000	0.000	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.015	0.009	19.396	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.004	0.004	20.006	0.007	0.007	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.031	-0.022	20.289	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.042	-0.004	15.627	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.108	0.052	16.570	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.002	0.004	17.593	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.793	0.874	19.776	0.275	0.275	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.005	-0.002	13.352	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.025	0.019	16.912	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	98	MET	0	-0.006	0.005	18.378	0.000	0.000	0.000	0.000	0.000	0.000
93	A	99	HIS	0	0.016	0.004	17.101	0.047	0.047	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.012	-0.010	16.679	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.051	-0.029	17.417	0.003	0.003	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.006	0.000	20.718	0.012	0.012	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.038	-0.029	16.992	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.024	0.027	19.424	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	105	ALA	0	0.000	0.006	14.268	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.013	-0.020	13.699	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.021	-0.014	16.518	0.047	0.047	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.806	0.881	9.307	0.947	0.947	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.027	-0.002	13.583	0.058	0.058	0.000	0.000	0.000	0.000
104	A	110	ASN	0	-0.031	-0.015	17.477	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.016	-0.017	18.313	0.025	0.025	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.853	0.923	21.926	0.081	0.081	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.050	0.009	24.307	0.012	0.012	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.023	-0.005	22.849	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	115	ILE	0	0.000	0.001	23.587	0.012	0.012	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.032	-0.014	22.482	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.754	-0.856	24.174	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.071	0.038	24.871	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.010	-0.005	23.732	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	120	HIS	0	0.019	0.030	24.450	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	121	PHE	0	0.100	0.034	24.766	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.008	0.003	26.045	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.029	-0.015	26.796	0.014	0.014	0.000	0.000	0.000	0.000
118	A	124	GLN	0	0.006	0.000	29.372	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.844	-0.908	32.166	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	126	ASN	0	0.000	-0.018	31.839	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.873	-0.935	32.671	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.835	-0.925	31.938	-0.130	-0.130	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.844	0.944	26.814	0.222	0.222	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.008	0.001	28.919	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.013	0.008	30.888	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.856	0.900	25.124	0.162	0.162	0.000	0.000	0.000	0.000
127	A	133	TRP	0	0.011	0.002	21.415	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	134	GLN	0	0.017	0.010	26.811	0.006	0.006	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.002	-0.002	26.896	0.016	0.016	0.000	0.000	0.000	0.000
130	A	136	ASP	-1	-0.751	-0.831	23.323	-0.184	-0.184	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.006	-0.006	24.158	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.001	0.010	25.675	0.013	0.013	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.003	-0.010	24.804	0.013	0.013	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.002	0.000	21.615	0.011	0.011	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.025	-0.005	23.006	0.003	0.003	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.797	0.870	25.630	0.061	0.061	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.006	-0.018	21.683	0.013	0.013	0.000	0.000	0.000	0.000
138	A	144	SER	0	-0.037	-0.025	21.789	0.007	0.007	0.000	0.000	0.000	0.000
139	A	145	GLN	0	-0.058	-0.026	23.023	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	GLN	0	0.006	0.016	26.621	0.004	0.004	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.006	0.010	26.717	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.031	0.018	22.033	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.805	-0.918	26.187	0.018	0.018	0.000	0.000	0.000	0.000
144	A	150	HIS	0	-0.003	-0.008	29.039	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.059	-0.014	25.864	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.026	-0.019	23.772	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.006	0.002	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.800	-0.877	31.120	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	155	TRP	0	-0.029	-0.008	23.676	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.024	0.000	24.111	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	157	GLN	0	0.021	0.016	30.269	0.006	0.006	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.088	-0.034	27.057	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.041	0.010	32.346	0.003	0.003	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.021	0.004	28.616	0.003	0.003	0.000	0.000	0.000	0.000
155	A	161	PHE	0	-0.021	-0.012	26.206	0.002	0.002	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.048	-0.032	32.284	0.008	0.008	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.034	-0.040	33.810	0.002	0.002	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.042	0.006	30.581	0.006	0.006	0.000	0.000	0.000	0.000
159	A	165	ASN	0	0.067	0.032	35.305	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	HIS	0	0.027	-0.005	35.994	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.801	-0.892	35.728	0.017	0.017	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.016	0.018	32.835	0.003	0.003	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.845	0.924	31.502	0.023	0.023	0.000	0.000	0.000	0.000
164	A	170	GLN	0	0.001	-0.013	31.041	0.004	0.004	0.000	0.000	0.000	0.000
165	A	171	THR	0	-0.044	-0.025	29.512	0.009	0.009	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.039	-0.015	26.096	0.009	0.009	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.005	0.002	26.537	0.004	0.004	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.020	0.012	27.273	0.005	0.005	0.000	0.000	0.000	0.000
169	A	175	GLN	0	-0.035	-0.015	24.504	0.006	0.006	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.768	0.861	21.651	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.017	-0.021	22.374	0.000	0.000	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.010	0.007	20.607	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.078	-0.045	17.842	0.017	0.017	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.030	0.021	14.934	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.047	0.017	17.398	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	182	SER	0	0.054	0.018	18.046	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.002	0.005	13.063	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.001	0.009	14.680	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	185	ALA	0	0.001	0.006	17.018	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	186	HIS	0	0.023	0.005	14.370	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	187	MET	0	0.010	0.016	10.706	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.048	-0.002	14.988	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	189	LEU	0	0.023	0.005	18.534	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.036	-0.008	14.267	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	191	THR	0	-0.026	-0.026	14.954	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.023	-0.020	17.632	0.032	0.032	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.022	-0.009	21.384	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.036	-0.005	24.009	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.856	0.916	19.075	0.385	0.385	0.000	0.000	0.000	0.000
190	A	196	GLN	0	-0.034	0.014	21.472	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	197	PRO	0	0.014	0.004	22.096	0.029	0.029	0.000	0.000	0.000	0.000
192	A	198	TYR	0	-0.003	-0.023	25.205	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.023	0.004	22.091	0.001	0.001	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.018	0.008	26.246	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	PRO	0	0.028	0.010	29.366	0.005	0.005	0.000	0.000	0.000	0.000
196	A	202	ALA	0	-0.001	0.008	26.106	0.004	0.004	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.031	-0.028	24.017	0.002	0.002	0.000	0.000	0.000	0.000
198	A	204	GLN	0	-0.026	-0.022	27.658	0.005	0.005	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.009	0.014	29.878	0.011	0.011	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.056	-0.014	24.348	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.944	0.958	28.529	0.143	0.143	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.015	0.014	23.569	0.010	0.010	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.017	0.010	27.764	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	210	ILE	0	0.021	0.008	25.652	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	211	HIS	0	-0.016	0.010	27.790	0.015	0.015	0.000	0.000	0.000	0.000
206	A	212	TYR	0	0.009	-0.023	27.388	0.001	0.001	0.000	0.000	0.000	0.000
207	A	213	VAL	0	-0.008	-0.013	28.298	0.013	0.013	0.000	0.000	0.000	0.000
208	A	214	CYS	0	-0.051	-0.007	29.196	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	215	GLY	0	0.060	0.032	31.706	0.006	0.006	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.859	-0.934	34.044	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	217	GLN	0	0.007	0.001	36.617	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.782	-0.884	31.095	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	219	SER	0	0.030	0.013	34.720	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.899	0.949	32.097	0.112	0.112	0.000	0.000	0.000	0.000
215	A	221	PHE	0	-0.021	-0.036	27.273	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.044	-0.026	32.202	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	223	GLN	0	0.061	0.036	35.218	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.033	0.000	30.011	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	225	ALA	0	0.007	-0.003	32.521	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.917	-0.928	33.380	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	227	SER	0	-0.065	-0.058	36.019	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	228	SER	0	-0.037	-0.025	32.118	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.015	0.004	34.083	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	230	LEU	0	-0.027	-0.005	29.401	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.027	-0.012	32.073	0.011	0.011	0.000	0.000	0.000	0.000
226	A	232	TYR	0	0.001	-0.009	32.291	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.000	-0.017	32.774	0.010	0.010	0.000	0.000	0.000	0.000
228	A	234	GLN	0	0.041	0.011	33.637	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.055	-0.024	33.149	0.005	0.005	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.028	0.011	35.930	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	237	GLN	0	-0.081	-0.066	37.512	0.005	0.005	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.034	0.028	33.009	0.005	0.005	0.000	0.000	0.000	0.000
233	A	239	GLY	0	0.007	0.001	33.087	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	240	HIS	1	0.774	0.876	25.351	0.095	0.095	0.000	0.000	0.000	0.000
235	A	241	ASN	0	-0.026	-0.014	26.889	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	242	VAL	0	0.109	0.054	28.059	0.013	0.013	0.000	0.000	0.000	0.000
237	A	243	HIS	1	0.743	0.852	23.336	0.029	0.029	0.000	0.000	0.000	0.000
238	A	244	HIS	0	-0.029	-0.020	24.185	0.004	0.004	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.813	-0.877	28.787	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	246	GLN	0	-0.005	-0.002	31.657	0.006	0.006	0.000	0.000	0.000	0.000
241	A	247	PRO	0	0.002	0.005	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	248	GLN	0	0.019	0.004	30.585	0.002	0.002	0.000	0.000	0.000	0.000
243	A	249	ALA	0	0.002	0.003	33.243	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	250	PHE	0	0.049	0.013	25.237	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	251	ALA	0	0.008	-0.002	29.022	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.960	0.986	30.036	0.004	0.004	0.000	0.000	0.000	0.000
247	A	253	ILE	0	0.010	0.013	29.907	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	254	VAL	0	0.008	-0.005	25.490	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	255	GLN	0	-0.036	-0.025	28.616	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	256	ALA	0	-0.025	-0.009	30.789	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	MET	0	-0.012	0.026	27.182	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	258	ILE	0	0.001	0.001	26.475	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	259	HIS	0	0.027	-0.001	29.246	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.089	-0.036	31.055	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.070	-0.041	26.275	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	262	ILE	0	-0.065	-0.034	28.592	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.921	-0.940	31.464	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)