FMO DATABASE

FMODB ID: N9M5Q

Calculation Name: 3UW0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UW0

Chain ID: A

ChEMBL ID:

UniProt ID: A1JJ76

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4795401.258255
FMO2-HF: Nuclear repulsion	4672980.034386
FMO2-HF: Total energy	-122421.223869
FMO2-MP2: Total energy	-122782.881505

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:41:PHE)

Summations of interaction energy for fragment #1(A:41: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.
-11.397	-3.564	5.412	-3.432	-9.813	-0.006

Interaction energy analysis for fragmet #1(A:41:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.012

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	43	SER	0	-0.057	-0.061	3.114	-1.884	0.434	0.022	-1.073	-1.268	0.001
4	A	44	ILE	0	0.077	0.036	3.439	-0.810	0.085	0.028	-0.398	-0.525	-0.003
5	A	45	ASN	0	0.031	0.017	5.735	0.287	0.287	0.000	0.000	0.000	0.000
6	A	46	ALA	0	-0.052	-0.022	2.764	-0.680	-0.063	0.250	-0.198	-0.668	0.000
7	A	47	ALA	0	0.033	0.025	2.686	-4.719	-1.416	3.248	-2.387	-4.165	0.002
8	A	48	LEU	0	0.022	0.013	3.669	-0.582	-1.499	0.071	1.590	-0.744	0.002
9	A	49	LYS	1	0.851	0.924	5.767	0.334	0.334	0.000	0.000	0.000	0.000
10	A	50	SER	0	-0.085	-0.047	2.531	-2.753	-1.539	1.794	-0.911	-2.097	-0.008
11	A	51	DAL	0	0.049	0.046	4.508	-0.121	0.039	-0.001	-0.020	-0.138	0.000
12	A	52	PRO	0	0.013	0.021	6.353	0.081	0.081	0.000	0.000	0.000	0.000
13	A	53	LYS	1	0.839	0.903	8.428	0.752	0.752	0.000	0.000	0.000	0.000
14	A	54	ASP	-1	-0.783	-0.852	12.659	-0.391	-0.391	0.000	0.000	0.000	0.000
15	A	55	ASP	-1	-0.850	-0.903	13.773	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	56	THR	0	-0.077	-0.056	12.685	0.010	0.010	0.000	0.000	0.000	0.000
17	A	57	PRO	0	0.021	-0.001	13.024	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	58	PHE	0	-0.009	0.003	4.240	-0.372	-0.129	0.000	-0.035	-0.208	0.000
19	A	59	ILE	0	-0.028	0.000	8.587	0.076	0.076	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.022	-0.009	5.119	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	61	PHE	0	-0.018	-0.013	6.402	0.011	0.011	0.000	0.000	0.000	0.000
22	A	62	LEU	0	-0.011	-0.011	5.889	-0.249	-0.249	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.992	1.005	5.545	0.583	0.583	0.000	0.000	0.000	0.000
24	A	64	ASN	0	0.019	-0.014	9.399	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.001	0.000	11.407	0.000	0.000	0.000	0.000	0.000	0.000
26	A	66	VAL	0	-0.014	-0.007	12.775	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	67	TYR	0	-0.072	-0.054	6.811	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	68	THR	0	0.001	0.000	11.039	0.028	0.028	0.000	0.000	0.000	0.000
29	A	69	GLU	-1	-0.797	-0.888	7.792	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	70	ARG	1	0.839	0.930	12.087	0.138	0.138	0.000	0.000	0.000	0.000
31	A	71	LEU	0	-0.045	-0.044	9.228	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.897	-0.947	13.302	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	73	VAL	0	-0.078	-0.025	13.112	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	74	ALA	0	0.044	0.012	13.897	0.013	0.013	0.000	0.000	0.000	0.000
35	A	75	ARG	1	0.768	0.877	10.519	0.432	0.432	0.000	0.000	0.000	0.000
36	A	76	SER	0	0.006	-0.029	14.174	0.002	0.002	0.000	0.000	0.000	0.000
37	A	77	HIS	0	0.004	-0.011	14.310	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	78	VAL	0	-0.023	0.004	10.840	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	79	THR	0	-0.019	-0.012	11.755	0.017	0.017	0.000	0.000	0.000	0.000
40	A	80	LEU	0	0.017	0.000	9.295	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.902	0.947	10.778	0.317	0.317	0.000	0.000	0.000	0.000
42	A	82	GLY	0	0.022	0.003	10.410	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.895	-0.931	11.943	-0.255	-0.255	0.000	0.000	0.000	0.000
44	A	84	ASN	0	-0.015	-0.011	13.531	0.053	0.053	0.000	0.000	0.000	0.000
45	A	85	ARG	1	0.839	0.912	15.970	0.108	0.108	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.832	-0.887	18.113	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	87	GLY	0	-0.031	-0.005	16.751	0.007	0.007	0.000	0.000	0.000	0.000
48	A	88	THR	0	-0.019	-0.015	11.045	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	89	VAL	0	0.001	0.002	13.285	0.028	0.028	0.000	0.000	0.000	0.000
50	A	90	ILE	0	0.003	0.007	11.181	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	91	GLY	0	0.027	0.006	13.337	0.030	0.030	0.000	0.000	0.000	0.000
52	A	92	DAL	0	0.021	0.016	15.634	0.001	0.001	0.000	0.000	0.000	0.000
53	A	93	ASN	0	-0.023	-0.004	17.367	0.008	0.008	0.000	0.000	0.000	0.000
54	A	94	THR	0	-0.018	-0.006	20.302	0.005	0.005	0.000	0.000	0.000	0.000
55	A	95	ALA	0	0.040	0.013	22.805	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.001	-0.001	26.532	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	GLY	0	-0.029	-0.006	28.627	0.002	0.002	0.000	0.000	0.000	0.000
58	A	98	MET	0	0.007	0.020	25.705	0.003	0.003	0.000	0.000	0.000	0.000
59	A	99	LEU	0	0.004	0.007	27.994	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	100	ASN	0	0.040	0.023	23.560	0.005	0.005	0.000	0.000	0.000	0.000
61	A	101	PRO	0	-0.002	-0.017	21.164	0.005	0.005	0.000	0.000	0.000	0.000
62	A	102	GLN	0	-0.044	0.014	24.467	0.002	0.002	0.000	0.000	0.000	0.000
63	A	103	GLY	0	0.033	0.006	26.937	0.004	0.004	0.000	0.000	0.000	0.000
64	A	104	GLU	-1	-0.967	-0.981	28.579	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	105	LYS	1	0.843	0.895	28.388	0.038	0.038	0.000	0.000	0.000	0.000
66	A	106	TRP	0	0.012	0.012	20.246	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	107	GLY	0	0.013	0.008	26.847	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	108	THR	0	0.037	-0.010	26.921	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	109	SER	0	-0.004	-0.006	26.057	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	110	GLY	0	0.031	0.037	23.611	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	111	SER	0	-0.077	-0.046	22.502	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	112	SER	0	0.033	0.020	19.921	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	113	THR	0	0.019	0.034	15.552	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	114	VAL	0	0.004	-0.003	14.000	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.015	0.005	16.401	0.012	0.012	0.000	0.000	0.000	0.000
76	A	116	VAL	0	0.013	0.008	16.951	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	117	ASN	0	0.003	-0.013	18.258	0.020	0.020	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.021	0.017	17.222	0.000	0.000	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.042	0.025	19.282	0.001	0.001	0.000	0.000	0.000	0.000
80	A	120	ASN	0	-0.016	-0.029	18.595	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	121	PHE	0	0.018	0.029	13.435	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.048	-0.035	16.189	0.013	0.013	0.000	0.000	0.000	0.000
83	A	123	ALA	0	0.010	0.011	15.162	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.826	-0.925	14.900	-0.223	-0.223	0.000	0.000	0.000	0.000
85	A	125	ASN	0	0.002	-0.001	14.722	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	126	LEU	0	-0.002	0.009	12.291	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	127	THR	0	0.020	-0.004	15.607	0.032	0.032	0.000	0.000	0.000	0.000
88	A	128	ILE	0	-0.038	-0.006	15.261	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	129	ARG	1	0.853	0.893	17.287	0.144	0.144	0.000	0.000	0.000	0.000
90	A	130	ASN	0	0.002	-0.017	18.632	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	131	ASP	-1	-0.834	-0.905	18.914	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	132	PHE	0	-0.032	-0.007	21.840	0.012	0.012	0.000	0.000	0.000	0.000
93	A	133	ASP	-1	-0.842	-0.925	25.173	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	134	PHE	0	-0.034	-0.021	28.049	0.006	0.006	0.000	0.000	0.000	0.000
95	A	135	PRO	0	0.028	0.007	30.453	0.004	0.004	0.000	0.000	0.000	0.000
96	A	136	ALA	0	0.044	0.030	31.164	0.004	0.004	0.000	0.000	0.000	0.000
97	A	137	ASN	0	-0.013	-0.017	31.603	0.005	0.005	0.000	0.000	0.000	0.000
98	A	138	LYS	1	0.877	0.942	33.534	0.044	0.044	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.853	0.925	36.017	0.032	0.032	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.866	0.978	31.762	0.030	0.030	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.047	0.030	37.967	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	142	ASP	-1	-0.842	-0.928	40.407	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	143	THR	0	-0.025	-0.015	42.436	0.000	0.000	0.000	0.000	0.000	0.000
104	A	144	ASP	-1	-0.879	-0.945	37.088	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	145	PRO	0	0.016	0.002	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.030	-0.004	32.340	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	147	LYS	1	0.768	0.885	33.402	0.022	0.022	0.000	0.000	0.000	0.000
108	A	148	LEU	0	-0.025	-0.005	29.747	0.000	0.000	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.907	0.931	34.287	0.042	0.042	0.000	0.000	0.000	0.000
110	A	150	ASP	-1	-0.850	-0.919	32.439	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	151	THR	0	-0.041	-0.035	31.212	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	GLN	0	-0.070	-0.024	29.323	0.002	0.002	0.000	0.000	0.000	0.000
113	A	153	ALA	0	-0.020	-0.026	24.879	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	VAL	0	0.011	0.028	22.503	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	155	ALA	0	-0.028	0.007	20.608	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	156	LEU	0	-0.018	-0.016	18.326	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	157	LEU	0	-0.011	0.000	20.550	0.011	0.011	0.000	0.000	0.000	0.000
118	A	158	LEU	0	-0.051	-0.030	20.886	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	159	ALA	0	0.046	-0.001	22.557	0.010	0.010	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.771	-0.886	24.437	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	161	ASN	0	0.000	0.000	22.540	0.009	0.009	0.000	0.000	0.000	0.000
122	A	162	SER	0	-0.071	-0.032	21.645	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.760	-0.876	22.721	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	164	LYS	1	0.821	0.908	22.611	0.118	0.118	0.000	0.000	0.000	0.000
125	A	165	ALA	0	0.006	0.020	21.360	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	166	ARG	1	0.871	0.926	20.776	0.160	0.160	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.018	0.003	18.468	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	168	LYS	1	0.914	0.968	19.306	0.211	0.211	0.000	0.000	0.000	0.000
129	A	169	ALA	0	0.044	0.018	19.530	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	170	VAL	0	-0.016	-0.007	17.634	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	171	LYS	1	0.852	0.955	19.743	0.142	0.142	0.000	0.000	0.000	0.000
132	A	172	LEU	0	-0.010	-0.009	20.058	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	173	GLU	-1	-0.866	-0.952	21.531	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	174	GLY	0	0.052	0.007	22.842	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	175	TYR	0	-0.001	0.004	25.543	0.005	0.005	0.000	0.000	0.000	0.000
136	A	176	GLN	0	0.051	0.040	29.068	0.005	0.005	0.000	0.000	0.000	0.000
137	A	177	ASP	-1	-0.790	-0.912	28.385	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	178	THR	0	-0.008	-0.013	24.322	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	179	LEU	0	-0.005	-0.010	23.562	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	180	TYR	0	-0.016	0.003	24.973	0.007	0.007	0.000	0.000	0.000	0.000
141	A	181	SER	0	0.023	0.031	25.333	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	182	LYS	1	0.889	0.930	26.701	0.108	0.108	0.000	0.000	0.000	0.000
143	A	183	THR	0	0.032	-0.016	29.265	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	184	GLY	0	-0.006	0.007	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.048	0.000	25.091	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.763	0.863	26.746	0.115	0.115	0.000	0.000	0.000	0.000
147	A	187	SER	0	0.005	-0.001	24.589	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	188	TYR	0	-0.036	-0.059	25.045	0.005	0.005	0.000	0.000	0.000	0.000
149	A	189	PHE	0	0.003	-0.016	22.408	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	190	SER	0	0.004	-0.005	24.640	0.004	0.004	0.000	0.000	0.000	0.000
151	A	191	ASP	-1	-0.836	-0.902	24.494	-0.124	-0.124	0.000	0.000	0.000	0.000
152	A	192	CYS	0	-0.108	-0.004	23.751	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	193	GLU	-1	-0.816	-0.917	23.963	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	194	ILE	0	0.026	0.013	24.401	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	195	SER	0	-0.006	0.017	25.900	0.009	0.009	0.000	0.000	0.000	0.000
156	A	196	GLY	0	0.044	0.004	27.534	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	197	HIS	0	0.015	0.003	29.989	0.002	0.002	0.000	0.000	0.000	0.000
158	A	198	VAL	0	0.036	0.009	33.225	0.002	0.002	0.000	0.000	0.000	0.000
159	A	199	ASP	-1	-0.790	-0.886	32.519	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	200	PHE	0	-0.015	0.007	29.031	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	201	ILE	0	0.042	0.039	28.459	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	202	PHE	0	-0.021	-0.001	28.009	0.005	0.005	0.000	0.000	0.000	0.000
163	A	203	GLY	0	0.062	0.023	29.919	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	204	SER	0	-0.079	-0.030	31.447	0.003	0.003	0.000	0.000	0.000	0.000
165	A	205	GLY	0	0.016	0.009	29.996	0.002	0.002	0.000	0.000	0.000	0.000
166	A	206	ILE	0	-0.018	0.003	31.017	0.002	0.002	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.034	-0.037	27.800	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	208	VAL	0	0.009	0.018	29.260	0.006	0.006	0.000	0.000	0.000	0.000
169	A	209	PHE	0	0.005	-0.010	26.777	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	210	ASP	-1	-0.797	-0.887	29.274	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	211	ASN	0	-0.045	-0.034	29.434	0.000	0.000	0.000	0.000	0.000	0.000
172	A	213	ASN	0	-0.069	-0.058	28.533	0.012	0.012	0.000	0.000	0.000	0.000
173	A	214	ILE	0	-0.005	-0.012	29.029	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	215	VAL	0	-0.008	-0.022	29.323	0.005	0.005	0.000	0.000	0.000	0.000
175	A	216	ALA	0	0.008	0.008	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	217	ARG	1	0.804	0.884	27.544	0.071	0.071	0.000	0.000	0.000	0.000
177	A	218	ASP	-1	-0.829	-0.940	33.201	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	219	ARG	1	0.738	0.852	34.928	0.041	0.041	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.047	0.017	37.382	0.001	0.001	0.000	0.000	0.000	0.000
180	A	221	ASP	-1	-0.882	-0.940	37.334	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	222	ILE	0	-0.050	-0.015	40.448	0.002	0.002	0.000	0.000	0.000	0.000
182	A	223	GLU	-1	-0.848	-0.911	42.861	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	224	PRO	0	-0.035	-0.015	43.561	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	225	PRO	0	-0.022	-0.015	42.219	0.001	0.001	0.000	0.000	0.000	0.000
185	A	226	TYR	0	-0.026	-0.016	38.407	0.000	0.000	0.000	0.000	0.000	0.000
186	A	227	GLY	0	-0.014	-0.016	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	228	TYR	0	-0.061	-0.040	36.423	0.002	0.002	0.000	0.000	0.000	0.000
188	A	229	ILE	0	0.009	0.018	33.690	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	230	THR	0	-0.027	-0.027	33.375	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	231	ALA	0	0.004	-0.007	34.163	0.004	0.004	0.000	0.000	0.000	0.000
191	A	232	PRO	0	-0.027	0.008	34.763	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	233	SER	0	-0.009	-0.033	34.289	0.003	0.003	0.000	0.000	0.000	0.000
193	A	234	THR	0	-0.040	0.000	35.457	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	LEU	0	0.038	0.024	36.235	0.003	0.003	0.000	0.000	0.000	0.000
195	A	236	THR	0	0.008	0.000	38.651	0.000	0.000	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.048	-0.018	39.241	0.000	0.000	0.000	0.000	0.000	0.000
197	A	238	SER	0	-0.012	0.012	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	239	PRO	0	0.028	0.010	37.738	0.001	0.001	0.000	0.000	0.000	0.000
199	A	240	TYR	0	-0.015	-0.026	35.552	0.001	0.001	0.000	0.000	0.000	0.000
200	A	241	GLY	0	0.029	0.019	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.038	0.001	31.312	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	243	ILE	0	-0.018	-0.007	33.129	0.005	0.005	0.000	0.000	0.000	0.000
203	A	244	PHE	0	0.028	0.011	31.527	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	245	ILE	0	0.033	0.008	33.787	0.005	0.005	0.000	0.000	0.000	0.000
205	A	246	ASN	0	0.000	-0.003	33.952	0.000	0.000	0.000	0.000	0.000	0.000
206	A	247	SER	0	-0.003	0.024	32.621	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	248	ARG	1	0.939	0.974	31.276	0.076	0.076	0.000	0.000	0.000	0.000
208	A	249	LEU	0	0.000	0.002	33.739	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	250	THR	0	0.018	0.012	32.727	0.005	0.005	0.000	0.000	0.000	0.000
210	A	251	LYS	1	0.821	0.907	35.135	0.038	0.038	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.788	-0.886	31.112	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	253	PRO	0	-0.030	-0.038	34.825	0.002	0.002	0.000	0.000	0.000	0.000
213	A	254	GLY	0	0.011	0.025	37.487	0.002	0.002	0.000	0.000	0.000	0.000
214	A	255	VAL	0	-0.051	-0.005	36.888	0.002	0.002	0.000	0.000	0.000	0.000
215	A	256	PRO	0	0.034	0.018	39.886	0.000	0.000	0.000	0.000	0.000	0.000
216	A	257	ALA	0	0.029	0.022	42.782	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	258	ASN	0	-0.078	-0.048	45.117	0.000	0.000	0.000	0.000	0.000	0.000
218	A	259	SER	0	-0.012	-0.021	41.724	0.000	0.000	0.000	0.000	0.000	0.000
219	A	260	PHE	0	-0.005	0.007	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	261	ALA	0	0.014	0.024	40.392	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	LEU	0	0.013	-0.013	39.003	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	263	GLY	0	0.008	-0.002	37.873	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	264	ARG	1	0.843	0.907	37.623	0.053	0.053	0.000	0.000	0.000	0.000
224	A	265	PRO	0	-0.027	0.009	38.971	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	266	TRP	0	0.016	0.001	32.320	0.002	0.002	0.000	0.000	0.000	0.000
226	A	267	HIS	1	0.868	0.925	38.737	0.048	0.048	0.000	0.000	0.000	0.000
227	A	268	PRO	0	0.024	0.015	35.836	0.002	0.002	0.000	0.000	0.000	0.000
228	A	269	THR	0	-0.040	-0.011	37.953	0.002	0.002	0.000	0.000	0.000	0.000
229	A	270	THR	0	0.023	0.009	37.978	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	271	THR	0	-0.013	-0.013	38.703	0.003	0.003	0.000	0.000	0.000	0.000
231	A	272	PHE	0	0.002	0.009	39.961	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	273	ALA	0	0.003	-0.007	42.538	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	ASP	-1	-0.804	-0.872	44.830	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	275	GLY	0	0.051	0.027	45.657	0.002	0.002	0.000	0.000	0.000	0.000
235	A	276	ARG	1	0.853	0.926	37.267	0.047	0.047	0.000	0.000	0.000	0.000
236	A	277	TYR	0	-0.027	-0.033	43.219	0.002	0.002	0.000	0.000	0.000	0.000
237	A	278	ALA	0	-0.044	-0.020	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	279	ASP	-1	-0.797	-0.915	39.792	-0.054	-0.054	0.000	0.000	0.000	0.000
239	A	280	PRO	0	0.023	0.024	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	281	ALA	0	-0.022	-0.007	42.375	0.000	0.000	0.000	0.000	0.000	0.000
241	A	282	ALA	0	-0.004	0.000	38.869	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	283	ILE	0	0.001	0.013	40.654	0.001	0.001	0.000	0.000	0.000	0.000
243	A	284	GLY	0	0.031	0.014	38.617	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	GLN	0	-0.005	-0.024	37.964	0.000	0.000	0.000	0.000	0.000	0.000
245	A	286	SER	0	0.011	0.004	36.553	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	287	VAL	0	-0.007	-0.006	37.450	0.004	0.004	0.000	0.000	0.000	0.000
247	A	288	PHE	0	0.007	0.003	35.711	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	289	ILE	0	0.016	-0.009	38.340	0.004	0.004	0.000	0.000	0.000	0.000
249	A	290	ASN	0	-0.021	-0.002	38.560	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	291	THR	0	-0.021	-0.012	37.058	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	292	THR	0	-0.030	-0.013	38.021	0.003	0.003	0.000	0.000	0.000	0.000
252	A	293	MET	0	-0.032	-0.019	38.443	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	294	ASP	-1	-0.793	-0.894	39.365	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	295	ASP	-1	-0.844	-0.925	41.152	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	296	HIS	0	0.028	0.029	36.806	0.004	0.004	0.000	0.000	0.000	0.000
256	A	297	ILE	0	-0.051	-0.009	38.757	0.000	0.000	0.000	0.000	0.000	0.000
257	A	298	TYR	0	-0.006	-0.011	42.633	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	GLY	0	-0.043	-0.021	44.114	0.002	0.002	0.000	0.000	0.000	0.000
259	A	300	TRP	0	-0.072	-0.013	40.050	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	301	ASP	-1	-0.767	-0.866	43.150	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	302	LYS	1	0.881	0.938	43.878	0.032	0.032	0.000	0.000	0.000	0.000
262	A	303	MET	0	-0.009	-0.002	37.716	0.000	0.000	0.000	0.000	0.000	0.000
263	A	304	SER	0	-0.065	-0.013	43.225	0.002	0.002	0.000	0.000	0.000	0.000
264	A	305	GLY	0	0.015	-0.003	42.861	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	306	LYS	1	0.805	0.902	43.658	0.035	0.035	0.000	0.000	0.000	0.000
266	A	307	ASP	-1	-0.795	-0.896	45.733	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	308	LYS	1	0.849	0.912	47.866	0.036	0.036	0.000	0.000	0.000	0.000
268	A	309	GLN	0	-0.021	-0.008	49.576	0.000	0.000	0.000	0.000	0.000	0.000
269	A	310	GLY	0	0.009	0.008	47.783	0.001	0.001	0.000	0.000	0.000	0.000
270	A	311	GLU	-1	-0.932	-0.964	48.763	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.925	0.959	47.348	0.029	0.029	0.000	0.000	0.000	0.000
272	A	313	ILE	0	0.060	0.040	47.095	0.001	0.001	0.000	0.000	0.000	0.000
273	A	314	TRP	0	-0.007	-0.015	45.989	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	315	PHE	0	0.029	0.013	44.544	0.000	0.000	0.000	0.000	0.000	0.000
275	A	316	TYR	0	0.050	0.003	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	317	PRO	0	0.059	0.021	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	318	GLN	0	-0.016	-0.002	46.426	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.876	-0.935	48.163	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	320	SER	0	-0.073	-0.037	43.249	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	321	ARG	1	0.761	0.874	39.976	0.061	0.061	0.000	0.000	0.000	0.000
281	A	322	PHE	0	-0.028	-0.018	40.336	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	323	PHE	0	-0.009	-0.009	42.274	0.002	0.002	0.000	0.000	0.000	0.000
283	A	324	GLU	-1	-0.736	-0.842	42.201	-0.049	-0.049	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.061	0.019	43.001	0.002	0.002	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.003	-0.003	43.354	0.000	0.000	0.000	0.000	0.000	0.000
286	A	327	SER	0	0.012	0.025	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	328	GLN	0	0.004	-0.002	42.511	0.001	0.001	0.000	0.000	0.000	0.000
288	A	329	GLY	0	0.016	0.010	42.902	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	330	PRO	0	0.013	-0.003	43.222	0.001	0.001	0.000	0.000	0.000	0.000
290	A	331	GLY	0	0.016	0.021	43.709	0.002	0.002	0.000	0.000	0.000	0.000
291	A	332	ALA	0	-0.024	-0.006	44.446	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	333	ALA	0	0.001	-0.009	46.051	0.002	0.002	0.000	0.000	0.000	0.000
293	A	334	ILE	0	0.003	-0.004	48.773	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	335	ASN	0	0.010	-0.010	51.048	0.001	0.001	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.885	-0.941	52.637	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	337	GLY	0	-0.031	-0.008	50.868	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	338	ARG	1	0.727	0.835	44.594	0.042	0.042	0.000	0.000	0.000	0.000
298	A	339	ARG	1	0.942	0.980	46.787	0.042	0.042	0.000	0.000	0.000	0.000
299	A	340	GLN	0	0.024	0.002	47.144	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	341	LEU	0	-0.055	-0.013	42.951	0.001	0.001	0.000	0.000	0.000	0.000
301	A	342	SER	0	0.020	-0.011	47.549	0.001	0.001	0.000	0.000	0.000	0.000
302	A	343	ALA	0	0.030	-0.005	48.331	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	344	GLU	-1	-0.805	-0.888	48.152	-0.046	-0.046	0.000	0.000	0.000	0.000
304	A	345	GLN	0	0.034	0.034	46.548	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	346	LEU	0	0.008	0.005	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	347	LYS	1	0.841	0.906	42.908	0.045	0.045	0.000	0.000	0.000	0.000
307	A	348	ALA	0	0.022	0.015	42.692	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	349	PHE	0	-0.027	-0.009	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	350	THR	0	0.001	0.010	38.309	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	351	LEU	0	0.053	0.011	31.056	0.000	0.000	0.000	0.000	0.000	0.000
311	A	352	PRO	0	0.015	0.000	34.264	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	353	MET	0	-0.045	-0.009	35.822	0.001	0.001	0.000	0.000	0.000	0.000
313	A	354	ILE	0	-0.027	0.003	33.894	0.000	0.000	0.000	0.000	0.000	0.000
314	A	355	PHE	0	-0.065	-0.051	29.911	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	356	PRO	0	0.037	0.038	32.908	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	357	ASP	-1	-0.815	-0.888	29.845	-0.109	-0.109	0.000	0.000	0.000	0.000
317	A	358	TRP	0	-0.049	-0.037	23.530	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	359	ALA	0	0.026	0.017	26.511	0.004	0.004	0.000	0.000	0.000	0.000
319	A	360	VAL	0	-0.034	-0.001	26.587	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:41:PHE)