FMO DATABASE

FMODB ID: J23Y9

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	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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2567938.04951
FMO2-HF: Nuclear repulsion	2478104.579385
FMO2-HF: Total energy	-89833.470125
FMO2-MP2: Total energy	-90092.093086

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.
-10.222	-7.585	25.097	-6.072	-21.662	-0.009

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 : 0.024 / q_NPA : 0.018

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	0.014	-0.019	2.112	-1.745	0.122	6.673	-4.203	-4.338	0.011
4	A	22	ILE	0	-0.007	0.011	3.095	3.132	-0.251	1.073	4.616	-2.306	-0.006
5	A	23	ARG	1	0.872	0.946	2.210	-3.953	-2.659	3.828	-1.567	-3.555	-0.010
6	A	24	LEU	0	-0.012	-0.003	4.123	0.351	0.490	0.001	-0.041	-0.098	0.000
7	A	25	LEU	0	-0.033	-0.017	6.496	0.141	0.141	0.000	0.000	0.000	0.000
8	A	26	SER	0	0.073	0.024	9.387	0.040	0.040	0.000	0.000	0.000	0.000
9	A	27	ASN	0	0.002	-0.002	12.645	0.018	0.018	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.013	0.003	15.266	0.014	0.014	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.032	-0.013	18.119	0.017	0.017	0.000	0.000	0.000	0.000
12	A	30	MET	0	-0.086	-0.038	19.188	0.005	0.005	0.000	0.000	0.000	0.000
13	A	31	GLY	0	0.040	0.011	18.392	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	32	ASP	-1	-0.884	-0.934	18.858	-0.113	-0.113	0.000	0.000	0.000	0.000
15	A	33	ALA	0	-0.104	-0.047	16.340	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	34	VAL	0	0.021	0.015	13.108	0.005	0.005	0.000	0.000	0.000	0.000
17	A	35	SER	0	-0.044	-0.028	11.243	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	36	ASP	-1	-0.869	-0.937	10.609	-0.190	-0.190	0.000	0.000	0.000	0.000
19	A	37	TRP	0	0.009	-0.013	12.181	0.024	0.024	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.031	-0.052	10.366	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.051	0.013	12.515	0.043	0.043	0.000	0.000	0.000	0.000
22	A	40	MET	0	0.015	0.012	9.783	0.072	0.072	0.000	0.000	0.000	0.000
23	A	41	HIS	0	-0.025	0.001	7.716	0.012	0.012	0.000	0.000	0.000	0.000
24	A	42	GLU	-1	-0.794	-0.872	12.696	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.018	-0.017	15.557	0.030	0.030	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.063	-0.036	13.123	0.024	0.024	0.000	0.000	0.000	0.000
27	A	45	ILE	0	0.044	0.020	15.185	0.032	0.032	0.000	0.000	0.000	0.000
28	A	46	HIS	0	-0.061	-0.008	17.293	0.034	0.034	0.000	0.000	0.000	0.000
29	A	47	GLY	0	-0.010	-0.016	18.901	0.003	0.003	0.000	0.000	0.000	0.000
30	A	48	HIS	0	-0.052	-0.030	18.983	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	49	GLN	0	0.116	0.023	17.956	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.072	-0.036	18.794	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	51	SER	0	0.059	0.011	19.121	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	52	LEU	0	0.046	0.034	13.065	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	53	ARG	1	0.894	0.953	15.356	0.134	0.134	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.009	-0.001	17.502	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	55	LEU	0	0.038	0.035	14.146	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	56	ILE	0	0.041	0.013	11.998	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.128	-0.065	14.213	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	58	GLN	0	-0.033	-0.031	16.731	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	59	GLY	0	0.003	0.013	14.156	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	60	TRP	0	-0.051	-0.009	10.739	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.011	-0.007	6.244	0.036	0.036	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.066	0.024	7.118	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.069	-0.025	2.281	-0.031	0.535	0.636	-0.229	-0.973	0.001
46	A	64	ILE	0	0.009	0.004	2.918	-2.825	-1.256	0.279	-0.879	-0.968	-0.011
47	A	65	ILE	0	-0.040	-0.021	2.252	-1.066	-0.305	4.450	-0.939	-4.274	0.010
48	A	66	THR	0	0.049	0.039	4.457	-0.477	-0.415	-0.001	-0.003	-0.058	0.000
49	A	67	ALA	0	0.054	0.014	6.809	0.097	0.097	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.881	-0.937	8.638	0.268	0.268	0.000	0.000	0.000	0.000
51	A	69	HIS	0	-0.065	-0.048	5.338	-0.334	-0.334	0.000	0.000	0.000	0.000
52	A	70	VAL	0	0.049	0.043	7.095	0.332	0.332	0.000	0.000	0.000	0.000
53	A	71	SER	0	0.001	-0.008	5.886	-0.320	-0.320	0.000	0.000	0.000	0.000
54	A	72	PRO	0	0.046	0.005	7.122	0.061	0.061	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.016	0.008	8.870	0.024	0.024	0.000	0.000	0.000	0.000
56	A	74	HIS	0	0.022	0.037	8.117	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.803	-0.906	11.791	0.067	0.067	0.000	0.000	0.000	0.000
58	A	76	ALA	0	-0.027	-0.017	13.465	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	77	CYS	0	-0.112	-0.049	13.777	0.001	0.001	0.000	0.000	0.000	0.000
60	A	78	LEU	0	0.022	0.018	16.018	0.002	0.002	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.018	0.014	17.930	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.011	-0.007	19.513	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	81	HIS	0	0.026	0.020	18.123	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.036	0.005	18.330	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.032	-0.034	19.105	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	84	CYS	0	-0.016	0.022	15.678	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.057	0.032	14.406	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	86	LYS	1	0.970	0.986	14.559	0.001	0.001	0.000	0.000	0.000	0.000
69	A	87	ILE	0	-0.058	-0.016	14.838	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	88	LEU	0	0.042	0.018	9.924	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	89	LEU	0	0.019	0.013	10.987	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.900	0.966	12.718	0.148	0.148	0.000	0.000	0.000	0.000
73	A	91	HIS	0	-0.110	-0.066	11.782	0.005	0.005	0.000	0.000	0.000	0.000
74	A	92	GLY	0	0.048	0.025	9.296	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	93	ALA	0	-0.041	-0.005	7.029	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	94	GLN	0	-0.029	-0.025	2.024	-4.533	-4.771	8.158	-2.827	-5.092	-0.004
77	A	95	VAL	0	0.042	0.012	6.565	0.149	0.149	0.000	0.000	0.000	0.000
78	A	96	ASN	0	-0.015	-0.010	8.425	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.013	0.021	6.620	0.217	0.217	0.000	0.000	0.000	0.000
80	A	98	VAL	0	0.008	0.005	7.140	-0.360	-0.360	0.000	0.000	0.000	0.000
81	A	99	THR	0	0.000	0.008	8.287	0.301	0.301	0.000	0.000	0.000	0.000
82	A	100	ALA	0	0.046	0.010	10.613	0.062	0.062	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.933	-0.952	11.770	0.334	0.334	0.000	0.000	0.000	0.000
84	A	102	TRP	0	-0.016	-0.036	12.346	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	103	HIS	0	-0.046	-0.011	13.621	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	104	THR	0	0.065	0.036	11.599	0.095	0.095	0.000	0.000	0.000	0.000
87	A	105	PRO	0	0.008	-0.012	10.574	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	106	LEU	0	0.031	0.014	13.363	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.008	0.013	16.060	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	108	ASN	0	0.042	-0.010	14.611	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.012	0.002	17.424	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	110	CYS	0	-0.074	-0.028	19.221	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.023	-0.011	20.246	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	112	SER	0	-0.022	-0.009	20.417	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.015	0.013	22.732	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	114	SER	0	0.020	0.018	21.829	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	115	TRP	0	0.071	0.004	22.721	0.016	0.016	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.920	-0.950	23.881	0.054	0.054	0.000	0.000	0.000	0.000
99	A	117	CYS	0	-0.047	-0.027	18.678	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.015	0.008	19.147	0.013	0.013	0.000	0.000	0.000	0.000
101	A	119	ASN	0	0.055	0.033	20.162	0.023	0.023	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.026	0.006	17.900	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	121	LEU	0	0.010	-0.007	13.871	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	122	LEU	0	-0.015	0.003	16.585	0.017	0.017	0.000	0.000	0.000	0.000
105	A	123	GLN	0	-0.039	-0.022	19.058	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	124	HIS	0	-0.134	-0.059	14.457	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	125	GLY	0	0.014	0.004	14.630	0.009	0.009	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.036	-0.012	13.691	0.055	0.055	0.000	0.000	0.000	0.000
109	A	127	SER	0	-0.033	-0.023	13.765	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	128	VAL	0	0.017	0.000	15.721	0.019	0.019	0.000	0.000	0.000	0.000
111	A	129	GLN	0	0.004	0.016	18.585	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	130	PRO	0	-0.015	-0.012	13.782	0.023	0.023	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.924	-0.957	12.459	0.957	0.957	0.000	0.000	0.000	0.000
114	A	132	SER	0	0.037	0.032	14.410	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	133	ASP	-1	-0.852	-0.924	16.223	0.332	0.332	0.000	0.000	0.000	0.000
116	A	134	LEU	0	-0.050	-0.041	17.093	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	135	ALA	0	0.010	0.016	16.340	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	136	SER	0	0.008	0.003	17.832	0.007	0.007	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.033	0.001	18.143	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	138	ILE	0	0.024	0.010	20.902	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	139	HIS	1	0.798	0.878	23.832	-0.260	-0.260	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.734	-0.840	22.172	0.188	0.188	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.018	0.000	24.472	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	142	ALA	0	-0.017	-0.012	26.144	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.882	0.936	24.996	-0.208	-0.208	0.000	0.000	0.000	0.000
126	A	144	ARG	1	0.831	0.911	24.352	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	145	GLY	0	0.004	0.012	29.377	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	146	HIS	0	-0.081	-0.038	25.495	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	147	VAL	0	0.046	0.004	28.727	0.009	0.009	0.000	0.000	0.000	0.000
130	A	148	GLU	-1	-0.847	-0.904	29.061	0.087	0.087	0.000	0.000	0.000	0.000
131	A	149	CYS	0	-0.013	0.018	24.487	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	VAL	0	-0.011	-0.009	25.735	0.013	0.013	0.000	0.000	0.000	0.000
133	A	151	ASN	0	-0.011	-0.021	27.672	0.008	0.008	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.024	-0.021	24.559	0.000	0.000	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.009	-0.018	21.115	0.009	0.009	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.006	0.008	24.317	0.010	0.010	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.019	-0.003	27.078	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.051	-0.029	21.781	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.018	0.011	22.934	0.019	0.019	0.000	0.000	0.000	0.000
140	A	158	GLY	0	-0.038	-0.012	23.903	0.014	0.014	0.000	0.000	0.000	0.000
141	A	159	ASN	0	-0.004	-0.006	24.745	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	160	ILE	0	0.033	0.006	27.241	0.011	0.011	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.831	-0.910	29.760	0.140	0.140	0.000	0.000	0.000	0.000
144	A	162	HIS	0	-0.113	-0.071	22.480	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.891	0.925	27.490	-0.160	-0.160	0.000	0.000	0.000	0.000
146	A	164	ILE	0	-0.006	0.024	22.570	0.007	0.007	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.023	-0.009	26.051	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	166	HIS	0	-0.032	-0.019	26.644	0.005	0.005	0.000	0.000	0.000	0.000
149	A	167	LEU	0	0.001	0.007	24.551	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.039	0.007	28.464	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	169	THR	0	0.000	0.020	28.565	0.017	0.017	0.000	0.000	0.000	0.000
152	A	170	PRO	0	0.002	-0.010	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	171	LEU	0	0.050	0.036	29.721	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.048	-0.027	32.504	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.001	0.005	27.185	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	ALA	0	0.019	0.019	31.641	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	175	CYS	0	-0.065	-0.034	33.388	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.885	-0.948	31.983	0.139	0.139	0.000	0.000	0.000	0.000
159	A	177	ASN	0	-0.092	-0.057	31.566	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	178	GLN	0	-0.036	-0.019	34.620	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	179	GLN	0	0.028	0.029	32.541	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	180	ARG	1	0.848	0.887	36.283	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.007	-0.007	37.277	0.000	0.000	0.000	0.000	0.000	0.000
164	A	182	CYS	0	0.024	0.012	32.604	0.003	0.003	0.000	0.000	0.000	0.000
165	A	183	VAL	0	0.008	0.013	35.264	0.004	0.004	0.000	0.000	0.000	0.000
166	A	184	LYS	1	0.826	0.901	37.072	-0.066	-0.066	0.000	0.000	0.000	0.000
167	A	185	LYS	1	0.904	0.958	33.927	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	186	LEU	0	-0.016	-0.009	31.183	0.002	0.002	0.000	0.000	0.000	0.000
169	A	187	LEU	0	0.002	0.010	35.222	0.002	0.002	0.000	0.000	0.000	0.000
170	A	188	GLU	-1	-0.837	-0.915	38.628	0.068	0.068	0.000	0.000	0.000	0.000
171	A	189	SER	0	-0.116	-0.073	34.401	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	GLY	0	-0.013	-0.003	35.597	0.004	0.004	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.046	-0.012	34.441	0.004	0.004	0.000	0.000	0.000	0.000
174	A	192	ASP	-1	-0.801	-0.917	35.312	0.108	0.108	0.000	0.000	0.000	0.000
175	A	193	VAL	0	-0.022	-0.009	36.917	0.005	0.005	0.000	0.000	0.000	0.000
176	A	194	ASN	0	-0.008	-0.005	39.376	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.039	-0.001	34.298	0.009	0.009	0.000	0.000	0.000	0.000
178	A	196	GLY	0	0.011	-0.004	35.058	0.002	0.002	0.000	0.000	0.000	0.000
179	A	197	LYS	1	0.899	0.963	30.982	-0.144	-0.144	0.000	0.000	0.000	0.000
180	A	198	GLY	0	-0.025	-0.009	33.179	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	199	GLN	0	-0.020	-0.021	34.916	0.002	0.002	0.000	0.000	0.000	0.000
182	A	200	ASP	-1	-0.755	-0.819	37.192	0.101	0.101	0.000	0.000	0.000	0.000
183	A	201	SER	0	0.041	-0.012	37.466	0.006	0.006	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.045	0.004	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	203	LEU	0	0.038	0.023	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	204	HIS	0	0.010	0.023	41.352	0.000	0.000	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.006	0.003	38.315	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	206	VAL	0	-0.013	-0.011	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	207	VAL	0	-0.014	0.000	42.087	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.833	0.914	39.893	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.053	-0.028	40.310	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	ALA	0	-0.018	-0.011	43.723	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	211	SER	0	0.025	0.021	42.999	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	212	GLU	-1	-0.864	-0.954	45.185	0.055	0.055	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.802	-0.864	44.889	0.058	0.058	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.008	-0.010	39.716	0.001	0.001	0.000	0.000	0.000	0.000
197	A	215	ALA	0	0.029	0.013	43.389	0.002	0.002	0.000	0.000	0.000	0.000
198	A	216	CYS	0	-0.013	-0.018	45.702	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.017	0.005	41.252	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.011	-0.010	39.509	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	MET	0	-0.044	-0.026	43.551	0.000	0.000	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.929	-0.950	46.891	0.058	0.058	0.000	0.000	0.000	0.000
203	A	221	PHE	0	-0.080	-0.041	42.363	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	222	GLY	0	-0.008	-0.004	43.912	0.004	0.004	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.044	-0.023	43.679	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.850	-0.930	44.423	0.075	0.075	0.000	0.000	0.000	0.000
207	A	225	THR	0	-0.032	-0.025	46.103	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	GLN	0	-0.046	-0.034	48.710	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	227	ALA	0	0.027	0.036	43.817	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	LYS	1	0.871	0.919	45.548	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	229	ASN	0	-0.010	-0.023	41.806	0.002	0.002	0.000	0.000	0.000	0.000
212	A	230	ALA	0	0.007	0.000	40.093	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.914	-0.939	42.235	0.093	0.093	0.000	0.000	0.000	0.000
214	A	232	GLY	0	-0.007	-0.001	45.397	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	233	LYS	1	0.851	0.931	46.545	-0.073	-0.073	0.000	0.000	0.000	0.000
216	A	234	ARG	1	0.815	0.887	46.501	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	235	PRO	0	0.008	0.000	45.358	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	236	VAL	0	0.054	0.032	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	GLU	-1	-0.877	-0.938	50.134	0.066	0.066	0.000	0.000	0.000	0.000
220	A	238	LEU	0	-0.068	-0.031	44.615	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	VAL	0	-0.014	0.009	48.738	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	PRO	0	-0.012	-0.012	51.016	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	241	PRO	0	0.013	0.015	54.287	0.000	0.000	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.908	-0.962	57.263	0.041	0.041	0.000	0.000	0.000	0.000
225	A	243	SER	0	-0.096	-0.043	53.644	0.000	0.000	0.000	0.000	0.000	0.000
226	A	244	PRO	0	0.099	0.025	54.183	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.005	0.006	48.488	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	ALA	0	0.001	0.008	52.748	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	GLN	0	-0.039	-0.022	54.924	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	248	LEU	0	0.038	0.035	51.678	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	PHE	0	-0.038	-0.047	48.251	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	LEU	0	-0.011	-0.019	54.250	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	GLU	-1	-0.934	-0.951	57.704	0.044	0.044	0.000	0.000	0.000	0.000
234	A	252	ARG	1	0.865	0.940	51.101	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	253	GLU	-1	-0.875	-0.891	54.637	0.057	0.057	0.000	0.000	0.000	0.000

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