FMO DATABASE

FMODB ID: 37QZL

Calculation Name: 3D9H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D9H

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DX5

Base Structure: X-ray

Registration Date: 2023-09-26

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2574781.614715
FMO2-HF: Nuclear repulsion	2484947.562724
FMO2-HF: Total energy	-89834.051991
FMO2-MP2: Total energy	-90092.678495

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:19:PHE)

Summations of interaction energy for fragment #1(A:19:PHE)

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.
-11.362	-4.768	17.595	-5.403	-18.783	-0.011

Interaction energy analysis for fragmet #1(A:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.028

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	21	GLY	0	-0.027	-0.032	2.163	-1.945	0.255	4.213	-2.891	-3.521	0.007
4	A	22	ILE	0	-0.007	0.005	3.020	2.151	0.418	0.725	3.004	-1.996	-0.003
5	A	23	ARG	1	0.806	0.891	2.338	-4.043	-2.396	3.316	-1.432	-3.531	-0.010
6	A	24	LEU	0	-0.006	0.015	4.034	0.368	0.519	0.002	-0.049	-0.103	0.000
7	A	25	LEU	0	-0.026	-0.025	6.141	0.067	0.067	0.000	0.000	0.000	0.000
8	A	26	SER	0	0.049	0.009	9.355	0.034	0.034	0.000	0.000	0.000	0.000
9	A	27	ASN	0	0.008	0.000	12.776	0.038	0.038	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.016	-0.002	15.401	0.008	0.008	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.045	-0.011	18.505	0.014	0.014	0.000	0.000	0.000	0.000
12	A	30	MET	0	-0.058	-0.033	19.177	0.000	0.000	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.040	0.021	18.790	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	32	ASP	-1	-0.901	-0.944	18.826	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	33	ALA	0	-0.078	-0.034	15.876	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	34	VAL	0	0.005	0.010	13.374	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.052	-0.027	11.102	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.852	-0.927	10.405	-0.252	-0.252	0.000	0.000	0.000	0.000
19	A	37	TRP	0	0.018	-0.017	12.243	0.014	0.014	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.013	-0.043	10.337	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.037	0.004	12.470	0.045	0.045	0.000	0.000	0.000	0.000
22	A	40	MET	0	-0.003	0.008	9.947	0.085	0.085	0.000	0.000	0.000	0.000
23	A	41	HIS	0	-0.012	0.012	8.012	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	42	GLU	-1	-0.808	-0.871	13.024	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.016	-0.025	15.702	0.031	0.031	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.056	-0.031	13.513	0.025	0.025	0.000	0.000	0.000	0.000
27	A	45	ILE	0	0.045	0.022	15.628	0.031	0.031	0.000	0.000	0.000	0.000
28	A	46	HIS	0	-0.057	-0.019	18.035	0.035	0.035	0.000	0.000	0.000	0.000
29	A	47	GLY	0	0.012	-0.001	19.493	0.008	0.008	0.000	0.000	0.000	0.000
30	A	48	HIS	0	-0.034	-0.013	19.552	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	49	GLN	0	0.100	0.026	18.259	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.039	-0.026	18.923	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	51	SER	0	0.016	0.007	19.103	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	52	LEU	0	0.055	0.031	13.265	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	53	ARG	1	0.879	0.937	15.574	0.199	0.199	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.014	0.004	17.954	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	55	LEU	0	0.041	0.036	14.011	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	56	ILE	0	0.035	0.005	12.173	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.131	-0.073	14.287	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	58	GLN	0	-0.016	-0.016	16.626	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	GLY	0	0.008	0.016	14.066	0.003	0.003	0.000	0.000	0.000	0.000
42	A	60	TRP	0	-0.062	-0.017	10.950	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.024	0.002	6.625	0.047	0.047	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.027	0.006	7.423	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.030	-0.004	2.544	0.027	0.666	0.235	-0.140	-0.735	0.001
46	A	64	ILE	0	0.008	0.012	3.081	-2.725	-1.355	0.127	-0.766	-0.731	-0.008
47	A	65	ILE	0	-0.040	-0.024	2.280	-0.946	-0.254	4.025	-0.821	-3.895	0.007
48	A	66	THR	0	-0.013	-0.006	4.780	-0.463	-0.406	-0.001	-0.001	-0.054	0.000
49	A	67	ALA	0	0.059	0.030	6.620	0.076	0.076	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.821	-0.900	8.274	0.213	0.213	0.000	0.000	0.000	0.000
51	A	69	HIS	0	-0.034	-0.020	5.132	-0.329	-0.329	0.000	0.000	0.000	0.000
52	A	70	VAL	0	0.059	0.053	7.115	0.225	0.225	0.000	0.000	0.000	0.000
53	A	71	SER	0	0.019	-0.005	6.438	-0.298	-0.298	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.047	0.007	7.386	0.080	0.080	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.013	0.010	9.145	0.040	0.040	0.000	0.000	0.000	0.000
56	A	74	HIS	0	0.027	0.037	8.566	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.808	-0.914	12.164	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	76	ALA	0	-0.053	-0.027	13.726	0.007	0.007	0.000	0.000	0.000	0.000
59	A	77	CYS	0	-0.081	-0.033	14.221	0.010	0.010	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.003	0.017	16.339	0.016	0.016	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.018	0.011	18.227	0.002	0.002	0.000	0.000	0.000	0.000
62	A	80	GLY	0	0.003	-0.003	19.744	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	81	HIS	0	0.019	0.017	18.520	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.033	0.003	18.750	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.035	-0.031	19.371	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	84	CYS	0	-0.038	0.008	15.850	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.070	0.034	14.720	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	86	LYS	1	0.964	0.983	14.907	0.058	0.058	0.000	0.000	0.000	0.000
69	A	87	ILE	0	-0.063	-0.020	15.272	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	88	LEU	0	0.034	0.018	10.181	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	89	LEU	0	0.023	0.009	11.383	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.866	0.942	12.796	0.256	0.256	0.000	0.000	0.000	0.000
73	A	91	HIS	0	-0.066	-0.044	11.892	0.049	0.049	0.000	0.000	0.000	0.000
74	A	92	GLY	0	0.042	0.025	9.181	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	93	ALA	0	-0.034	-0.001	7.352	-0.227	-0.227	0.000	0.000	0.000	0.000
76	A	94	GLN	0	-0.006	-0.024	2.130	-4.705	-3.134	4.953	-2.307	-4.217	-0.005
77	A	95	VAL	0	0.015	0.001	6.760	0.247	0.247	0.000	0.000	0.000	0.000
78	A	96	ASN	0	-0.028	-0.002	8.759	0.033	0.033	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.019	0.020	6.644	0.222	0.222	0.000	0.000	0.000	0.000
80	A	98	VAL	0	-0.027	-0.023	7.291	-0.263	-0.263	0.000	0.000	0.000	0.000
81	A	99	THR	0	-0.048	-0.038	8.402	0.294	0.294	0.000	0.000	0.000	0.000
82	A	100	ALA	0	0.037	0.005	10.820	0.078	0.078	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.864	-0.906	12.037	0.338	0.338	0.000	0.000	0.000	0.000
84	A	102	TRP	0	-0.021	-0.022	12.339	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	103	HIS	0	-0.022	0.006	13.723	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.055	0.023	11.883	0.074	0.074	0.000	0.000	0.000	0.000
87	A	105	PRO	0	0.015	-0.004	10.780	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	106	LEU	0	0.044	0.017	13.688	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.008	0.011	16.078	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	108	ASN	0	0.044	-0.009	14.935	0.003	0.003	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.004	0.003	17.724	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	110	CYS	0	-0.060	-0.018	19.596	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.029	-0.009	20.297	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.008	-0.015	20.541	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.010	0.010	23.001	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	114	SER	0	0.044	0.032	21.832	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	115	TRP	0	0.055	-0.002	22.740	0.009	0.009	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.896	-0.940	23.973	0.000	0.000	0.000	0.000	0.000	0.000
99	A	117	CYS	0	-0.071	-0.036	18.758	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.005	0.003	19.133	0.006	0.006	0.000	0.000	0.000	0.000
101	A	119	ASN	0	0.033	0.025	20.340	0.019	0.019	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.021	-0.004	17.928	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	121	LEU	0	0.007	-0.004	13.914	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.011	0.005	16.554	0.015	0.015	0.000	0.000	0.000	0.000
105	A	123	GLN	0	-0.044	-0.021	18.997	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	124	HIS	0	-0.107	-0.053	14.392	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	125	GLY	0	0.024	0.014	14.325	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.039	-0.016	13.711	0.057	0.057	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.012	-0.025	13.100	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	128	VAL	0	-0.016	-0.014	15.585	0.016	0.016	0.000	0.000	0.000	0.000
111	A	129	GLN	0	0.030	0.038	18.373	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	130	PRO	0	-0.001	0.000	13.768	0.026	0.026	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.935	-0.964	12.320	1.000	1.000	0.000	0.000	0.000	0.000
114	A	132	SER	0	0.002	0.015	14.725	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.775	-0.903	16.407	0.301	0.301	0.000	0.000	0.000	0.000
116	A	134	LEU	0	-0.080	-0.037	17.566	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	135	ALA	0	0.011	0.016	16.178	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	136	SER	0	0.001	-0.006	17.981	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.013	-0.010	18.059	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	138	ILE	0	0.033	0.010	20.873	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	139	HIS	1	0.780	0.878	23.953	-0.227	-0.227	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.730	-0.837	22.422	0.145	0.145	0.000	0.000	0.000	0.000
123	A	141	ALA	0	-0.006	-0.008	24.607	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.007	-0.002	26.190	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.870	0.932	25.482	-0.167	-0.167	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.813	0.901	24.601	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	145	GLY	0	0.021	0.021	29.891	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	146	HIS	0	-0.070	-0.019	25.737	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	147	VAL	0	0.027	-0.022	28.605	0.007	0.007	0.000	0.000	0.000	0.000
130	A	148	GLU	-1	-0.851	-0.898	29.118	0.053	0.053	0.000	0.000	0.000	0.000
131	A	149	CYS	0	-0.025	0.014	24.242	0.000	0.000	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.011	-0.005	25.389	0.012	0.012	0.000	0.000	0.000	0.000
133	A	151	ASN	0	-0.016	-0.022	27.486	0.011	0.011	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.014	-0.022	24.400	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.007	-0.011	20.843	0.007	0.007	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.001	0.005	24.178	0.009	0.009	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.034	-0.013	26.980	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.031	-0.016	21.784	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.001	0.004	23.263	0.016	0.016	0.000	0.000	0.000	0.000
140	A	158	GLY	0	-0.037	-0.019	23.971	0.016	0.016	0.000	0.000	0.000	0.000
141	A	159	ASN	0	-0.006	-0.014	24.842	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	160	ILE	0	0.043	0.022	27.191	0.010	0.010	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.837	-0.917	29.669	0.121	0.121	0.000	0.000	0.000	0.000
144	A	162	HIS	0	-0.112	-0.076	22.809	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.878	0.933	27.868	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	164	ILE	0	-0.014	0.014	22.998	0.008	0.008	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.022	-0.009	26.508	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	166	HIS	0	-0.011	-0.011	27.066	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	LEU	0	0.003	0.015	24.668	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.055	0.021	28.627	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	169	THR	0	0.008	0.014	28.835	0.014	0.014	0.000	0.000	0.000	0.000
152	A	170	PRO	0	-0.011	-0.013	27.399	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	171	LEU	0	0.056	0.041	29.808	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.027	-0.020	32.785	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.015	0.003	27.388	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.016	0.013	31.839	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.055	-0.029	33.768	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.839	-0.916	31.980	0.123	0.123	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.117	-0.073	31.640	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	178	GLN	0	0.001	-0.006	34.688	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	179	GLN	0	0.031	0.038	32.862	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.810	0.859	36.478	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.005	-0.008	37.490	0.000	0.000	0.000	0.000	0.000	0.000
164	A	182	CYS	0	0.005	0.012	32.628	0.002	0.002	0.000	0.000	0.000	0.000
165	A	183	VAL	0	0.002	0.007	35.313	0.004	0.004	0.000	0.000	0.000	0.000
166	A	184	LYS	1	0.834	0.904	37.272	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	185	LYS	1	0.914	0.961	33.772	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	186	LEU	0	-0.022	-0.005	31.086	0.002	0.002	0.000	0.000	0.000	0.000
169	A	187	LEU	0	0.015	0.014	35.082	0.003	0.003	0.000	0.000	0.000	0.000
170	A	188	GLU	-1	-0.825	-0.903	38.523	0.050	0.050	0.000	0.000	0.000	0.000
171	A	189	SER	0	-0.107	-0.069	34.019	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	GLY	0	-0.026	-0.010	35.443	0.004	0.004	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.027	-0.003	34.375	0.003	0.003	0.000	0.000	0.000	0.000
174	A	192	ASP	-1	-0.798	-0.896	35.798	0.094	0.094	0.000	0.000	0.000	0.000
175	A	193	VAL	0	-0.005	-0.007	37.218	0.006	0.006	0.000	0.000	0.000	0.000
176	A	194	ASN	0	-0.018	-0.013	39.645	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.046	-0.026	34.309	0.010	0.010	0.000	0.000	0.000	0.000
178	A	196	GLY	0	0.019	0.007	35.025	0.001	0.001	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.808	0.899	31.121	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	198	GLY	0	-0.015	-0.006	33.299	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	199	GLN	0	-0.022	-0.019	34.862	0.002	0.002	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.767	-0.838	37.458	0.091	0.091	0.000	0.000	0.000	0.000
183	A	201	SER	0	0.062	0.006	37.556	0.005	0.005	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.018	-0.016	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	203	LEU	0	0.028	0.020	38.884	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	204	HIS	0	0.002	0.018	41.370	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.015	-0.004	38.526	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	206	VAL	0	0.016	0.010	40.278	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	207	VAL	0	-0.021	-0.001	42.264	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.799	0.893	40.518	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.058	-0.035	40.280	0.000	0.000	0.000	0.000	0.000	0.000
192	A	210	ALA	0	-0.002	-0.004	43.709	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	211	SER	0	0.001	0.013	43.186	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	212	GLU	-1	-0.817	-0.938	45.270	0.046	0.046	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.787	-0.854	45.266	0.044	0.044	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.019	-0.008	39.886	0.000	0.000	0.000	0.000	0.000	0.000
197	A	215	ALA	0	0.033	0.013	43.640	0.003	0.003	0.000	0.000	0.000	0.000
198	A	216	CYS	0	-0.018	-0.005	45.836	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.043	-0.014	41.222	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.010	-0.005	39.707	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	MET	0	-0.001	-0.008	43.768	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.857	-0.909	47.266	0.047	0.047	0.000	0.000	0.000	0.000
203	A	221	PHE	0	-0.058	-0.031	42.365	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	222	GLY	0	-0.022	-0.005	44.466	0.003	0.003	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.064	-0.032	43.654	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.820	-0.916	44.729	0.068	0.068	0.000	0.000	0.000	0.000
207	A	225	THR	0	-0.001	0.001	46.265	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	GLN	0	-0.057	-0.041	48.815	0.000	0.000	0.000	0.000	0.000	0.000
209	A	227	ALA	0	0.025	0.022	43.882	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	LYS	1	0.792	0.879	45.634	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	229	ASN	0	-0.002	-0.011	41.656	0.002	0.002	0.000	0.000	0.000	0.000
212	A	230	ALA	0	0.011	0.004	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.860	-0.925	42.079	0.089	0.089	0.000	0.000	0.000	0.000
214	A	232	GLY	0	0.008	0.013	45.186	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.828	0.918	46.334	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	234	ARG	1	0.795	0.862	46.408	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	235	PRO	0	-0.001	0.000	45.278	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	236	VAL	0	0.048	0.026	47.398	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	GLU	-1	-0.870	-0.921	50.012	0.062	0.062	0.000	0.000	0.000	0.000
220	A	238	LEU	0	-0.053	-0.026	44.622	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	VAL	0	0.010	0.017	48.527	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	PRO	0	-0.005	-0.010	51.059	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	PRO	0	0.004	0.013	54.452	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.899	-0.959	57.347	0.036	0.036	0.000	0.000	0.000	0.000
225	A	243	SER	0	-0.076	-0.031	53.748	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	PRO	0	0.049	0.008	54.194	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.011	0.001	48.352	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	ALA	0	-0.016	0.009	52.737	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.052	-0.029	55.012	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	248	LEU	0	0.024	0.018	51.743	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	PHE	0	-0.006	-0.023	48.336	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	LEU	0	-0.023	-0.021	54.411	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	GLU	-1	-0.927	-0.949	57.663	0.037	0.037	0.000	0.000	0.000	0.000
234	A	252	ARG	1	0.771	0.877	51.149	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	253	GLU	-1	-0.850	-0.869	54.962	0.053	0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PHE)