FMO DATABASE

FMODB ID: N218Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2565892.254588
FMO2-HF: Nuclear repulsion	2476059.781695
FMO2-HF: Total energy	-89832.472893
FMO2-MP2: Total energy	-90091.07067

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.
-7.358	-11.945	36.201	-7.263	-24.352	-0.023

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 : 0.002 / q_NPA : 0.016

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	0.016	-0.017	2.346	-0.642	0.696	7.686	-4.058	-4.967	0.015
4	A	22	ILE	0	0.000	0.013	2.921	2.306	-2.509	3.677	5.089	-3.950	-0.013
5	A	23	ARG	1	0.940	0.968	2.041	-3.736	-3.156	5.050	-1.979	-3.653	-0.013
6	A	24	LEU	0	-0.001	0.006	4.376	0.284	0.432	0.000	-0.049	-0.098	0.000
7	A	25	LEU	0	-0.037	-0.019	7.149	0.199	0.199	0.000	0.000	0.000	0.000
8	A	26	SER	0	0.076	0.033	9.606	0.031	0.031	0.000	0.000	0.000	0.000
9	A	27	ASN	0	0.023	0.012	13.010	0.013	0.013	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.018	0.003	15.816	0.017	0.017	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.030	-0.018	18.565	0.019	0.019	0.000	0.000	0.000	0.000
12	A	30	MET	0	-0.109	-0.046	19.409	0.003	0.003	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.039	0.012	18.617	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	32	ASP	-1	-0.872	-0.927	19.201	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	33	ALA	0	-0.101	-0.050	16.529	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	34	VAL	0	0.017	0.012	13.365	0.009	0.009	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.045	-0.030	11.538	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.899	-0.954	10.963	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	37	TRP	0	0.024	0.000	12.309	0.024	0.024	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.030	-0.043	10.303	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.049	0.012	12.476	0.048	0.048	0.000	0.000	0.000	0.000
22	A	40	MET	0	0.019	0.018	9.573	0.084	0.084	0.000	0.000	0.000	0.000
23	A	41	HIS	0	-0.042	-0.020	7.693	0.006	0.006	0.000	0.000	0.000	0.000
24	A	42	GLU	-1	-0.824	-0.892	12.596	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.012	-0.019	15.454	0.033	0.033	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.067	-0.027	12.800	0.027	0.027	0.000	0.000	0.000	0.000
27	A	45	ILE	0	0.039	0.006	14.949	0.037	0.037	0.000	0.000	0.000	0.000
28	A	46	HIS	0	-0.046	0.005	17.074	0.036	0.036	0.000	0.000	0.000	0.000
29	A	47	GLY	0	0.007	-0.007	18.645	0.003	0.003	0.000	0.000	0.000	0.000
30	A	48	HIS	0	-0.049	-0.023	18.737	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	49	GLN	0	0.117	0.019	17.695	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.093	-0.051	18.554	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	51	SER	0	0.060	0.013	18.983	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	52	LEU	0	0.042	0.033	12.782	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	53	ARG	1	0.919	0.976	15.196	0.118	0.118	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.030	-0.018	17.363	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	55	LEU	0	0.035	0.032	14.189	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	56	ILE	0	0.040	0.016	11.885	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.132	-0.064	14.113	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	58	GLN	0	-0.025	-0.027	16.755	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	59	GLY	0	-0.001	0.010	14.184	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	60	TRP	0	-0.046	-0.007	10.172	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.011	-0.006	6.202	0.060	0.060	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.065	0.023	6.886	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.063	-0.022	1.963	0.333	0.239	2.099	-0.579	-1.425	0.004
46	A	64	ILE	0	0.007	0.001	2.983	-3.217	-1.527	0.308	-0.864	-1.135	-0.010
47	A	65	ILE	0	-0.038	-0.018	2.320	-1.201	0.633	2.049	-0.845	-3.038	0.008
48	A	66	THR	0	0.047	0.033	4.674	-0.476	-0.426	-0.001	-0.003	-0.046	0.000
49	A	67	ALA	0	0.022	-0.002	7.295	0.169	0.169	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.881	-0.926	9.296	0.420	0.420	0.000	0.000	0.000	0.000
51	A	69	HIS	0	-0.097	-0.068	5.614	-0.271	-0.271	0.000	0.000	0.000	0.000
52	A	70	VAL	0	0.039	0.038	7.698	0.337	0.337	0.000	0.000	0.000	0.000
53	A	71	SER	0	-0.009	0.003	5.620	-0.344	-0.344	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.055	0.010	6.851	0.083	0.083	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.016	0.007	8.540	0.019	0.019	0.000	0.000	0.000	0.000
56	A	74	HIS	0	0.003	0.012	7.900	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.787	-0.902	11.476	0.100	0.100	0.000	0.000	0.000	0.000
58	A	76	ALA	0	-0.021	-0.013	13.165	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	77	CYS	0	-0.110	-0.045	13.463	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.022	0.012	15.701	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.016	0.017	17.620	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.019	-0.008	19.166	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	81	HIS	0	0.031	0.020	17.804	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.038	0.006	17.971	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.029	-0.033	18.720	0.000	0.000	0.000	0.000	0.000	0.000
66	A	84	CYS	0	-0.013	0.027	15.398	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.053	0.028	14.026	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	86	LYS	1	0.964	0.980	14.165	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	87	ILE	0	-0.062	-0.015	14.398	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	88	LEU	0	0.039	0.013	9.699	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	89	LEU	0	0.021	0.012	10.630	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.901	0.965	12.377	0.110	0.110	0.000	0.000	0.000	0.000
73	A	91	HIS	0	-0.102	-0.055	11.406	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	92	GLY	0	0.048	0.024	9.216	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	93	ALA	0	-0.039	-0.004	6.645	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	94	GLN	0	-0.018	-0.024	1.825	-2.379	-7.697	15.333	-3.975	-6.040	-0.014
77	A	95	VAL	0	0.041	0.015	6.260	0.118	0.118	0.000	0.000	0.000	0.000
78	A	96	ASN	0	0.013	0.002	8.380	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.004	0.012	6.632	0.243	0.243	0.000	0.000	0.000	0.000
80	A	98	VAL	0	0.013	0.013	7.153	-0.428	-0.428	0.000	0.000	0.000	0.000
81	A	99	THR	0	-0.013	0.002	8.273	0.332	0.332	0.000	0.000	0.000	0.000
82	A	100	ALA	0	0.044	0.006	10.733	0.069	0.069	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.928	-0.945	12.450	0.395	0.395	0.000	0.000	0.000	0.000
84	A	102	TRP	0	-0.012	-0.052	12.055	0.002	0.002	0.000	0.000	0.000	0.000
85	A	103	HIS	0	-0.022	0.003	13.635	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.065	0.037	11.449	0.110	0.110	0.000	0.000	0.000	0.000
87	A	105	PRO	0	-0.003	-0.016	10.208	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	106	LEU	0	0.038	0.008	12.986	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.003	0.007	15.810	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	108	ASN	0	0.038	-0.007	14.107	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.004	0.005	17.094	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	110	CYS	0	-0.075	-0.026	18.847	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.024	-0.010	19.805	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.020	-0.005	20.400	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.022	0.024	22.397	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	114	SER	0	0.000	-0.002	21.435	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	115	TRP	0	0.086	0.015	22.319	0.020	0.020	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.936	-0.951	23.334	0.087	0.087	0.000	0.000	0.000	0.000
99	A	117	CYS	0	-0.061	-0.033	18.312	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.022	0.018	18.757	0.021	0.021	0.000	0.000	0.000	0.000
101	A	119	ASN	0	0.067	0.037	19.827	0.029	0.029	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.036	0.002	17.513	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	121	LEU	0	0.002	-0.016	13.540	0.003	0.003	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.013	0.001	16.257	0.023	0.023	0.000	0.000	0.000	0.000
105	A	123	GLN	0	-0.033	-0.018	18.756	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	124	HIS	0	-0.123	-0.049	14.140	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	125	GLY	0	0.009	0.004	14.356	0.023	0.023	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.029	-0.012	13.653	0.063	0.063	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.041	-0.022	13.236	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	128	VAL	0	0.010	-0.002	15.678	0.022	0.022	0.000	0.000	0.000	0.000
111	A	129	GLN	0	0.015	0.010	18.537	0.006	0.006	0.000	0.000	0.000	0.000
112	A	130	PRO	0	-0.014	-0.014	13.926	0.024	0.024	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.905	-0.950	12.904	0.996	0.996	0.000	0.000	0.000	0.000
114	A	132	SER	0	0.035	0.045	14.812	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.903	-0.958	16.290	0.405	0.405	0.000	0.000	0.000	0.000
116	A	134	LEU	0	-0.061	-0.056	17.096	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	135	ALA	0	0.001	0.012	16.390	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	136	SER	0	-0.011	0.012	17.865	0.009	0.009	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.039	0.002	18.147	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	138	ILE	0	0.034	0.011	20.928	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	139	HIS	1	0.789	0.877	23.852	-0.308	-0.308	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.779	-0.862	22.036	0.234	0.234	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.002	-0.004	24.402	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	142	ALA	0	-0.017	-0.014	25.892	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.954	0.967	25.536	-0.241	-0.241	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.826	0.904	24.041	-0.205	-0.205	0.000	0.000	0.000	0.000
127	A	145	GLY	0	0.008	0.017	29.060	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	146	HIS	0	-0.077	-0.035	25.253	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	147	VAL	0	0.034	-0.001	28.389	0.011	0.011	0.000	0.000	0.000	0.000
130	A	148	GLU	-1	-0.880	-0.934	28.551	0.117	0.117	0.000	0.000	0.000	0.000
131	A	149	CYS	0	-0.005	0.017	24.365	0.007	0.007	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.019	-0.011	25.471	0.016	0.016	0.000	0.000	0.000	0.000
133	A	151	ASN	0	-0.020	-0.024	27.593	0.007	0.007	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.034	-0.034	24.362	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.008	-0.013	21.112	0.011	0.011	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.005	0.008	24.282	0.011	0.011	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.017	-0.002	26.944	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.057	-0.030	21.765	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.018	0.010	22.890	0.023	0.023	0.000	0.000	0.000	0.000
140	A	158	GLY	0	-0.040	-0.013	23.864	0.014	0.014	0.000	0.000	0.000	0.000
141	A	159	ASN	0	0.006	-0.001	24.705	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	160	ILE	0	0.037	0.007	27.202	0.013	0.013	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.824	-0.900	29.723	0.164	0.164	0.000	0.000	0.000	0.000
144	A	162	HIS	0	-0.093	-0.046	22.343	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.886	0.935	27.562	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	164	ILE	0	0.007	0.030	22.601	0.007	0.007	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.027	-0.007	26.136	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	166	HIS	0	-0.035	-0.022	26.702	0.005	0.005	0.000	0.000	0.000	0.000
149	A	167	LEU	0	-0.016	0.000	24.599	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.032	0.009	28.509	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	169	THR	0	0.002	0.015	28.621	0.020	0.020	0.000	0.000	0.000	0.000
152	A	170	PRO	0	-0.004	-0.013	27.465	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	171	LEU	0	0.053	0.037	29.764	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.066	-0.060	32.507	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	173	LEU	0	0.025	0.014	27.185	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.017	0.030	31.670	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.059	-0.022	33.410	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.939	-0.969	32.393	0.160	0.160	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.093	-0.071	31.480	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	178	GLN	0	-0.037	-0.015	34.627	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	179	GLN	0	0.034	0.028	32.613	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.917	0.933	36.027	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.015	-0.007	36.910	0.000	0.000	0.000	0.000	0.000	0.000
164	A	182	CYS	0	0.026	0.011	32.450	0.004	0.004	0.000	0.000	0.000	0.000
165	A	183	VAL	0	0.013	0.015	35.050	0.005	0.005	0.000	0.000	0.000	0.000
166	A	184	LYS	1	0.924	0.969	37.099	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	185	LYS	1	0.947	0.992	34.223	-0.109	-0.109	0.000	0.000	0.000	0.000
168	A	186	LEU	0	-0.015	-0.016	31.113	0.003	0.003	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.009	0.004	35.191	0.002	0.002	0.000	0.000	0.000	0.000
170	A	188	GLU	-1	-0.922	-0.976	38.595	0.088	0.088	0.000	0.000	0.000	0.000
171	A	189	SER	0	-0.113	-0.059	34.336	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	GLY	0	-0.022	-0.008	35.559	0.005	0.005	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.055	-0.016	34.377	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	ASP	-1	-0.846	-0.952	35.380	0.127	0.127	0.000	0.000	0.000	0.000
175	A	193	VAL	0	-0.022	-0.010	36.978	0.006	0.006	0.000	0.000	0.000	0.000
176	A	194	ASN	0	0.024	0.009	39.395	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.012	0.007	34.359	0.009	0.009	0.000	0.000	0.000	0.000
178	A	196	GLY	0	0.027	0.010	35.114	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.968	0.986	31.039	-0.167	-0.167	0.000	0.000	0.000	0.000
180	A	198	GLY	0	-0.044	-0.015	33.248	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	199	GLN	0	-0.005	-0.023	34.983	0.001	0.001	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.773	-0.822	37.123	0.121	0.121	0.000	0.000	0.000	0.000
183	A	201	SER	0	0.038	-0.038	37.520	0.007	0.007	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.048	0.008	36.776	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	203	LEU	0	0.032	0.021	38.935	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	204	HIS	0	0.001	0.042	41.381	0.000	0.000	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.002	-0.003	38.404	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	206	VAL	0	0.001	-0.003	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	207	VAL	0	-0.014	-0.001	42.117	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.846	0.931	39.453	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.044	-0.020	40.348	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	ALA	0	-0.006	0.000	43.741	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	211	SER	0	0.010	-0.007	43.018	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	212	GLU	-1	-0.905	-0.965	45.202	0.066	0.066	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.870	-0.913	44.878	0.071	0.071	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.015	-0.015	39.689	0.001	0.001	0.000	0.000	0.000	0.000
197	A	215	ALA	0	0.035	0.016	43.414	0.003	0.003	0.000	0.000	0.000	0.000
198	A	216	CYS	0	0.000	-0.007	45.735	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.013	0.013	41.196	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.003	-0.014	39.662	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	MET	0	-0.039	-0.026	43.593	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.934	-0.947	46.612	0.072	0.072	0.000	0.000	0.000	0.000
203	A	221	PHE	0	-0.086	-0.046	42.625	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	222	GLY	0	-0.008	-0.004	43.969	0.004	0.004	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.045	-0.024	43.690	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.880	-0.949	44.481	0.089	0.089	0.000	0.000	0.000	0.000
207	A	225	THR	0	-0.025	-0.019	46.164	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	GLN	0	-0.040	-0.036	48.759	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	227	ALA	0	0.015	0.030	43.900	0.000	0.000	0.000	0.000	0.000	0.000
210	A	228	LYS	1	0.924	0.952	45.598	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	229	ASN	0	0.033	0.022	41.887	0.002	0.002	0.000	0.000	0.000	0.000
212	A	230	ALA	0	0.016	-0.001	40.189	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.974	-0.983	42.299	0.110	0.110	0.000	0.000	0.000	0.000
214	A	232	GLY	0	-0.034	-0.018	45.462	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.908	0.961	46.606	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	234	ARG	1	0.872	0.959	46.560	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	235	PRO	0	0.000	0.000	45.501	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	236	VAL	0	0.058	0.032	47.564	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	GLU	-1	-0.897	-0.959	50.307	0.076	0.076	0.000	0.000	0.000	0.000
220	A	238	LEU	0	-0.095	-0.045	44.628	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	VAL	0	-0.023	0.008	48.777	0.001	0.001	0.000	0.000	0.000	0.000
222	A	240	PRO	0	-0.012	-0.010	51.048	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	241	PRO	0	0.028	0.018	54.315	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.919	-0.966	57.297	0.048	0.048	0.000	0.000	0.000	0.000
225	A	243	SER	0	-0.101	-0.045	53.656	0.000	0.000	0.000	0.000	0.000	0.000
226	A	244	PRO	0	0.110	0.027	54.238	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.013	0.005	48.425	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	ALA	0	0.009	0.012	52.779	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	GLN	0	0.002	0.010	54.960	0.000	0.000	0.000	0.000	0.000	0.000
230	A	248	LEU	0	0.054	0.041	51.602	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	PHE	0	-0.039	-0.049	48.318	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	LEU	0	0.003	-0.012	54.296	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	GLU	-1	-0.992	-0.983	57.729	0.053	0.053	0.000	0.000	0.000	0.000
234	A	252	ARG	1	0.864	0.940	51.338	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	253	GLU	-1	-0.933	-0.957	55.176	0.065	0.065	0.000	0.000	0.000	0.000

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