FMO DATABASE

FMODB ID: JLZJ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4798557.896691
FMO2-HF: Nuclear repulsion	4676135.722213
FMO2-HF: Total energy	-122422.174479
FMO2-MP2: Total energy	-122783.755633

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.
-12.08	-3.295	6.631	-3.966	-11.451	-0.007

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 : 0.003 / q_NPA : -0.011

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	-0.060	-0.057	2.678	-1.913	0.724	0.098	-1.267	-1.468	0.002
4	A	44	ILE	0	0.078	0.043	2.843	-2.144	-0.392	0.330	-0.913	-1.170	-0.011
5	A	45	ASN	0	0.021	0.001	5.427	0.464	0.464	0.000	0.000	0.000	0.000
6	A	46	ALA	0	-0.064	-0.020	2.985	-0.564	0.066	0.121	-0.171	-0.580	-0.001
7	A	47	ALA	0	0.034	0.021	2.689	-3.422	-0.302	3.829	-2.428	-4.521	0.008
8	A	48	LEU	0	0.020	0.008	3.607	-0.516	-1.598	0.083	1.877	-0.877	0.002
9	A	49	LYS	1	0.857	0.931	6.438	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	50	SER	0	-0.085	-0.058	2.527	-2.589	-1.597	2.170	-0.957	-2.206	-0.007
11	A	51	DAL	0	0.033	0.030	3.990	-0.318	-0.102	0.000	-0.040	-0.175	0.000
12	A	52	PRO	0	0.030	0.037	5.969	0.106	0.106	0.000	0.000	0.000	0.000
13	A	53	LYS	1	0.814	0.899	7.831	0.612	0.612	0.000	0.000	0.000	0.000
14	A	54	ASP	-1	-0.777	-0.870	12.398	-0.358	-0.358	0.000	0.000	0.000	0.000
15	A	55	ASP	-1	-0.851	-0.896	13.775	-0.220	-0.220	0.000	0.000	0.000	0.000
16	A	56	THR	0	-0.070	-0.049	12.130	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	57	PRO	0	0.006	-0.009	12.953	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	58	PHE	0	0.003	0.009	4.100	-0.430	-0.136	0.001	-0.062	-0.234	0.000
19	A	59	ILE	0	-0.020	0.008	7.650	0.092	0.092	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.026	-0.003	4.770	-0.408	-0.182	-0.001	-0.005	-0.220	0.000
21	A	61	PHE	0	-0.023	-0.016	6.220	0.085	0.085	0.000	0.000	0.000	0.000
22	A	62	LEU	0	-0.040	-0.021	5.548	-0.443	-0.443	0.000	0.000	0.000	0.000
23	A	63	LYS	1	1.002	1.004	6.539	0.680	0.680	0.000	0.000	0.000	0.000
24	A	64	ASN	0	0.017	-0.007	9.721	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.023	-0.013	11.793	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	66	VAL	0	-0.011	-0.004	12.722	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	67	TYR	0	-0.062	-0.046	6.611	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	68	THR	0	-0.005	-0.009	10.866	0.036	0.036	0.000	0.000	0.000	0.000
29	A	69	GLU	-1	-0.773	-0.861	7.543	-0.517	-0.517	0.000	0.000	0.000	0.000
30	A	70	ARG	1	0.845	0.939	11.876	0.120	0.120	0.000	0.000	0.000	0.000
31	A	71	LEU	0	-0.048	-0.032	8.989	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.883	-0.945	12.869	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	73	VAL	0	-0.064	-0.029	12.957	0.002	0.002	0.000	0.000	0.000	0.000
34	A	74	ALA	0	0.025	0.007	14.726	0.002	0.002	0.000	0.000	0.000	0.000
35	A	75	ARG	1	0.766	0.882	10.737	0.378	0.378	0.000	0.000	0.000	0.000
36	A	76	SER	0	0.022	-0.031	14.499	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	77	HIS	0	0.011	0.002	14.181	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	78	VAL	0	-0.011	0.013	10.577	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	79	THR	0	-0.037	-0.033	11.119	0.009	0.009	0.000	0.000	0.000	0.000
40	A	80	LEU	0	0.007	0.002	9.379	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.891	0.935	10.151	0.455	0.455	0.000	0.000	0.000	0.000
42	A	82	GLY	0	0.032	0.011	10.514	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.857	-0.914	12.246	-0.352	-0.352	0.000	0.000	0.000	0.000
44	A	84	ASN	0	-0.024	-0.019	13.836	0.064	0.064	0.000	0.000	0.000	0.000
45	A	85	ARG	1	0.806	0.868	16.340	0.139	0.139	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.819	-0.864	18.434	-0.155	-0.155	0.000	0.000	0.000	0.000
47	A	87	GLY	0	-0.007	0.008	17.089	0.011	0.011	0.000	0.000	0.000	0.000
48	A	88	THR	0	-0.012	-0.006	11.152	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	89	VAL	0	-0.002	0.000	13.471	0.022	0.022	0.000	0.000	0.000	0.000
50	A	90	ILE	0	-0.006	0.003	11.284	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	91	GLY	0	0.026	0.004	13.378	0.037	0.037	0.000	0.000	0.000	0.000
52	A	92	DAL	0	0.007	-0.015	14.776	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	93	ASN	0	0.002	0.023	17.349	0.006	0.006	0.000	0.000	0.000	0.000
54	A	94	THR	0	-0.022	-0.020	20.586	0.004	0.004	0.000	0.000	0.000	0.000
55	A	95	ALA	0	0.055	0.024	22.706	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.018	-0.009	26.331	0.004	0.004	0.000	0.000	0.000	0.000
57	A	97	GLY	0	-0.038	-0.011	28.090	0.003	0.003	0.000	0.000	0.000	0.000
58	A	98	MET	0	-0.007	0.017	25.526	0.004	0.004	0.000	0.000	0.000	0.000
59	A	99	LEU	0	0.005	0.001	27.751	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	100	ASN	0	0.048	0.039	23.605	0.004	0.004	0.000	0.000	0.000	0.000
61	A	101	PRO	0	0.015	-0.025	21.388	0.004	0.004	0.000	0.000	0.000	0.000
62	A	102	GLN	0	-0.085	-0.027	24.630	0.004	0.004	0.000	0.000	0.000	0.000
63	A	103	GLY	0	-0.001	0.006	27.065	0.004	0.004	0.000	0.000	0.000	0.000
64	A	104	GLU	-1	-0.913	-0.959	28.273	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	105	LYS	1	0.839	0.906	28.064	0.031	0.031	0.000	0.000	0.000	0.000
66	A	106	TRP	0	0.002	0.013	19.941	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	107	GLY	0	0.020	0.008	26.419	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	108	THR	0	0.009	-0.011	26.783	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	109	SER	0	-0.020	-0.008	25.636	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	110	GLY	0	0.061	0.043	23.002	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	111	SER	0	-0.064	-0.050	22.154	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	112	SER	0	0.004	0.008	19.956	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	113	THR	0	-0.012	-0.020	15.275	0.007	0.007	0.000	0.000	0.000	0.000
74	A	114	VAL	0	0.009	0.002	13.974	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	115	LEU	0	0.017	0.030	16.365	0.008	0.008	0.000	0.000	0.000	0.000
76	A	116	VAL	0	0.000	-0.009	16.683	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	117	ASN	0	-0.004	-0.015	18.504	0.011	0.011	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.028	0.026	17.370	0.004	0.004	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.040	0.027	19.500	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	120	ASN	0	-0.030	-0.035	18.551	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	121	PHE	0	0.024	0.027	13.388	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.030	-0.028	15.569	0.004	0.004	0.000	0.000	0.000	0.000
83	A	123	ALA	0	0.016	0.016	14.717	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.823	-0.909	14.882	-0.290	-0.290	0.000	0.000	0.000	0.000
85	A	125	ASN	0	-0.003	-0.002	14.867	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	126	LEU	0	0.008	0.015	12.244	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	127	THR	0	0.007	-0.007	15.610	0.043	0.043	0.000	0.000	0.000	0.000
88	A	128	ILE	0	-0.021	-0.008	15.224	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	129	ARG	1	0.824	0.889	17.261	0.165	0.165	0.000	0.000	0.000	0.000
90	A	130	ASN	0	0.026	0.015	18.603	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	131	ASP	-1	-0.839	-0.907	18.820	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	132	PHE	0	-0.020	-0.011	21.836	0.013	0.013	0.000	0.000	0.000	0.000
93	A	133	ASP	-1	-0.828	-0.916	25.126	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	134	PHE	0	-0.032	-0.018	28.121	0.007	0.007	0.000	0.000	0.000	0.000
95	A	135	PRO	0	0.019	0.004	30.369	0.005	0.005	0.000	0.000	0.000	0.000
96	A	136	ALA	0	0.041	0.027	31.165	0.004	0.004	0.000	0.000	0.000	0.000
97	A	137	ASN	0	-0.006	-0.015	31.493	0.006	0.006	0.000	0.000	0.000	0.000
98	A	138	LYS	1	0.843	0.935	33.488	0.047	0.047	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.803	0.877	36.068	0.035	0.035	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.823	0.949	31.656	0.030	0.030	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.057	0.030	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	142	ASP	-1	-0.858	-0.934	40.574	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	143	THR	0	-0.010	-0.001	42.448	0.000	0.000	0.000	0.000	0.000	0.000
104	A	144	ASP	-1	-0.857	-0.929	36.806	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	145	PRO	0	0.001	-0.008	37.406	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.021	0.001	31.963	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	147	LYS	1	0.786	0.886	33.521	0.022	0.022	0.000	0.000	0.000	0.000
108	A	148	LEU	0	-0.027	0.001	29.354	0.000	0.000	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.931	0.948	33.864	0.038	0.038	0.000	0.000	0.000	0.000
110	A	150	ASP	-1	-0.853	-0.915	32.098	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	151	THR	0	-0.035	-0.028	30.861	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	152	GLN	0	-0.070	-0.037	28.874	0.001	0.001	0.000	0.000	0.000	0.000
113	A	153	ALA	0	-0.010	-0.016	24.751	0.003	0.003	0.000	0.000	0.000	0.000
114	A	154	VAL	0	-0.005	0.024	22.320	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	155	ALA	0	-0.011	0.013	20.269	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	156	LEU	0	-0.021	-0.013	18.124	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	157	LEU	0	-0.027	-0.008	20.272	0.012	0.012	0.000	0.000	0.000	0.000
118	A	158	LEU	0	-0.018	-0.004	20.852	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	159	ALA	0	0.044	-0.002	22.388	0.010	0.010	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.770	-0.877	24.181	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	161	ASN	0	0.002	0.003	22.794	0.006	0.006	0.000	0.000	0.000	0.000
122	A	162	SER	0	-0.056	-0.026	21.476	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.752	-0.869	22.913	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	164	LYS	1	0.806	0.887	22.603	0.122	0.122	0.000	0.000	0.000	0.000
125	A	165	ALA	0	0.019	0.027	20.859	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	166	ARG	1	0.827	0.884	20.239	0.184	0.184	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.005	0.004	18.200	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	168	LYS	1	0.920	0.961	18.494	0.273	0.273	0.000	0.000	0.000	0.000
129	A	169	ALA	0	0.032	0.009	19.648	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	170	VAL	0	-0.034	-0.012	17.481	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	171	LYS	1	0.843	0.922	19.575	0.181	0.181	0.000	0.000	0.000	0.000
132	A	172	LEU	0	-0.004	-0.006	20.022	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	173	GLU	-1	-0.797	-0.896	21.402	-0.131	-0.131	0.000	0.000	0.000	0.000
134	A	174	GLY	0	0.036	0.002	22.735	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	175	TYR	0	0.004	0.002	25.428	0.005	0.005	0.000	0.000	0.000	0.000
136	A	176	GLN	0	0.066	0.043	28.569	0.005	0.005	0.000	0.000	0.000	0.000
137	A	177	ASP	-1	-0.758	-0.886	28.047	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	178	THR	0	-0.019	-0.021	24.212	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	179	LEU	0	0.008	0.010	23.333	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	180	TYR	0	-0.008	0.006	24.838	0.009	0.009	0.000	0.000	0.000	0.000
141	A	181	SER	0	0.020	0.017	25.231	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	182	LYS	1	0.840	0.902	26.328	0.097	0.097	0.000	0.000	0.000	0.000
143	A	183	THR	0	0.040	-0.005	29.151	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	184	GLY	0	-0.010	0.007	29.580	0.000	0.000	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.025	0.008	24.881	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.724	0.823	26.184	0.118	0.118	0.000	0.000	0.000	0.000
147	A	187	SER	0	-0.013	-0.005	24.472	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	188	TYR	0	-0.039	-0.050	24.836	0.006	0.006	0.000	0.000	0.000	0.000
149	A	189	PHE	0	0.002	-0.015	22.449	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	190	SER	0	0.034	-0.015	24.519	0.006	0.006	0.000	0.000	0.000	0.000
151	A	191	ASP	-1	-0.847	-0.889	24.513	-0.156	-0.156	0.000	0.000	0.000	0.000
152	A	192	CYS	0	-0.139	-0.009	23.743	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	193	GLU	-1	-0.789	-0.880	23.995	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	194	ILE	0	0.015	0.007	24.243	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	195	SER	0	-0.023	-0.009	25.698	0.009	0.009	0.000	0.000	0.000	0.000
156	A	196	GLY	0	0.033	0.004	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	197	HIS	0	0.035	0.022	30.000	0.001	0.001	0.000	0.000	0.000	0.000
158	A	198	VAL	0	0.042	0.008	33.151	0.002	0.002	0.000	0.000	0.000	0.000
159	A	199	ASP	-1	-0.786	-0.892	32.419	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	200	PHE	0	-0.029	0.009	28.894	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	201	ILE	0	0.050	0.029	28.498	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	202	PHE	0	-0.028	-0.008	27.855	0.006	0.006	0.000	0.000	0.000	0.000
163	A	203	GLY	0	0.066	0.034	29.756	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	204	SER	0	-0.070	-0.046	31.336	0.002	0.002	0.000	0.000	0.000	0.000
165	A	205	GLY	0	0.000	0.011	29.520	0.002	0.002	0.000	0.000	0.000	0.000
166	A	206	ILE	0	-0.028	-0.010	30.494	0.001	0.001	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.026	-0.014	27.230	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	208	VAL	0	0.017	0.014	28.700	0.007	0.007	0.000	0.000	0.000	0.000
169	A	209	PHE	0	0.010	-0.003	26.434	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	210	ASP	-1	-0.773	-0.869	29.054	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	211	ASN	0	-0.017	-0.022	29.281	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	213	ASN	0	-0.045	-0.049	28.479	0.015	0.015	0.000	0.000	0.000	0.000
173	A	214	ILE	0	0.001	-0.002	28.794	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	215	VAL	0	-0.012	-0.015	29.162	0.007	0.007	0.000	0.000	0.000	0.000
175	A	216	ALA	0	0.012	0.004	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	217	ARG	1	0.788	0.876	27.694	0.082	0.082	0.000	0.000	0.000	0.000
177	A	218	ASP	-1	-0.804	-0.925	33.187	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	219	ARG	1	0.736	0.842	34.959	0.044	0.044	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.063	0.048	37.469	0.002	0.002	0.000	0.000	0.000	0.000
180	A	221	ASP	-1	-0.849	-0.920	37.228	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	222	ILE	0	-0.073	-0.035	40.413	0.002	0.002	0.000	0.000	0.000	0.000
182	A	223	GLU	-1	-0.849	-0.916	43.167	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	224	PRO	0	-0.027	-0.002	43.596	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	225	PRO	0	-0.032	-0.017	42.372	0.002	0.002	0.000	0.000	0.000	0.000
185	A	226	TYR	0	-0.026	-0.023	38.235	0.001	0.001	0.000	0.000	0.000	0.000
186	A	227	GLY	0	-0.017	-0.006	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	228	TYR	0	-0.056	-0.043	36.423	0.002	0.002	0.000	0.000	0.000	0.000
188	A	229	ILE	0	-0.004	0.005	33.822	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	230	THR	0	-0.036	-0.032	33.206	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	231	ALA	0	0.000	-0.005	33.949	0.005	0.005	0.000	0.000	0.000	0.000
191	A	232	PRO	0	-0.032	0.001	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	233	SER	0	0.016	-0.016	34.261	0.003	0.003	0.000	0.000	0.000	0.000
193	A	234	THR	0	-0.031	0.001	35.289	0.001	0.001	0.000	0.000	0.000	0.000
194	A	235	LEU	0	0.043	0.032	36.189	0.003	0.003	0.000	0.000	0.000	0.000
195	A	236	THR	0	0.002	0.001	38.593	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.041	-0.009	39.370	0.000	0.000	0.000	0.000	0.000	0.000
197	A	238	SER	0	0.005	0.006	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	239	PRO	0	0.008	0.009	37.309	0.002	0.002	0.000	0.000	0.000	0.000
199	A	240	TYR	0	-0.013	-0.025	35.396	0.001	0.001	0.000	0.000	0.000	0.000
200	A	241	GLY	0	0.016	0.004	34.286	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.045	-0.007	30.981	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	243	ILE	0	-0.023	-0.014	32.910	0.005	0.005	0.000	0.000	0.000	0.000
203	A	244	PHE	0	0.018	0.009	31.268	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	245	ILE	0	0.045	0.016	33.657	0.006	0.006	0.000	0.000	0.000	0.000
205	A	246	ASN	0	-0.020	-0.007	33.910	0.000	0.000	0.000	0.000	0.000	0.000
206	A	247	SER	0	0.005	0.005	32.465	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	248	ARG	1	0.911	0.958	31.266	0.092	0.092	0.000	0.000	0.000	0.000
208	A	249	LEU	0	-0.004	0.006	33.395	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	250	THR	0	0.008	-0.007	32.774	0.006	0.006	0.000	0.000	0.000	0.000
210	A	251	LYS	1	0.804	0.896	35.025	0.046	0.046	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.763	-0.868	31.161	-0.072	-0.072	0.000	0.000	0.000	0.000
212	A	253	PRO	0	-0.032	-0.040	34.752	0.003	0.003	0.000	0.000	0.000	0.000
213	A	254	GLY	0	0.011	0.030	37.654	0.003	0.003	0.000	0.000	0.000	0.000
214	A	255	VAL	0	-0.033	-0.002	36.945	0.002	0.002	0.000	0.000	0.000	0.000
215	A	256	PRO	0	0.023	0.017	40.044	0.000	0.000	0.000	0.000	0.000	0.000
216	A	257	ALA	0	0.035	0.035	42.960	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	258	ASN	0	-0.096	-0.058	45.266	0.001	0.001	0.000	0.000	0.000	0.000
218	A	259	SER	0	-0.012	-0.025	41.744	0.001	0.001	0.000	0.000	0.000	0.000
219	A	260	PHE	0	-0.001	-0.005	36.050	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	261	ALA	0	-0.011	0.015	40.194	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	LEU	0	0.027	0.004	38.671	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	263	GLY	0	0.015	0.020	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	264	ARG	1	0.829	0.899	37.728	0.054	0.054	0.000	0.000	0.000	0.000
224	A	265	PRO	0	-0.016	0.005	38.835	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	266	TRP	0	0.019	-0.001	32.252	0.003	0.003	0.000	0.000	0.000	0.000
226	A	267	HIS	1	0.891	0.933	38.556	0.047	0.047	0.000	0.000	0.000	0.000
227	A	268	PRO	0	0.025	0.016	35.578	0.003	0.003	0.000	0.000	0.000	0.000
228	A	269	THR	0	-0.025	-0.003	37.643	0.002	0.002	0.000	0.000	0.000	0.000
229	A	270	THR	0	0.012	0.009	37.839	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	271	THR	0	-0.020	-0.016	38.670	0.003	0.003	0.000	0.000	0.000	0.000
231	A	272	PHE	0	0.001	0.006	40.194	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	273	ALA	0	0.008	-0.008	43.025	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	ASP	-1	-0.796	-0.860	45.456	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	275	GLY	0	0.039	0.023	45.927	0.002	0.002	0.000	0.000	0.000	0.000
235	A	276	ARG	1	0.828	0.901	37.145	0.040	0.040	0.000	0.000	0.000	0.000
236	A	277	TYR	0	-0.048	-0.044	42.876	0.001	0.001	0.000	0.000	0.000	0.000
237	A	278	ALA	0	-0.044	-0.028	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	279	ASP	-1	-0.805	-0.905	39.439	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	280	PRO	0	0.020	0.014	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	281	ALA	0	0.025	0.012	41.639	0.000	0.000	0.000	0.000	0.000	0.000
241	A	282	ALA	0	-0.015	0.005	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	283	ILE	0	-0.010	0.001	40.104	0.000	0.000	0.000	0.000	0.000	0.000
243	A	284	GLY	0	0.022	0.018	38.483	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	285	GLN	0	-0.014	-0.028	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	286	SER	0	0.003	-0.004	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	287	VAL	0	0.008	0.003	37.178	0.004	0.004	0.000	0.000	0.000	0.000
247	A	288	PHE	0	0.010	0.010	35.584	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	289	ILE	0	0.022	0.003	38.212	0.004	0.004	0.000	0.000	0.000	0.000
249	A	290	ASN	0	-0.037	-0.009	38.378	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	291	THR	0	-0.005	-0.007	36.748	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	292	THR	0	-0.022	-0.009	37.648	0.003	0.003	0.000	0.000	0.000	0.000
252	A	293	MET	0	-0.038	-0.016	38.103	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	294	ASP	-1	-0.788	-0.894	39.275	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	295	ASP	-1	-0.832	-0.922	41.016	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	296	HIS	0	0.013	0.034	36.663	0.004	0.004	0.000	0.000	0.000	0.000
256	A	297	ILE	0	-0.060	-0.019	38.662	0.001	0.001	0.000	0.000	0.000	0.000
257	A	298	TYR	0	0.014	-0.004	42.563	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	GLY	0	-0.020	-0.035	44.249	0.001	0.001	0.000	0.000	0.000	0.000
259	A	300	TRP	0	-0.081	-0.019	40.074	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	301	ASP	-1	-0.771	-0.866	42.860	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	302	LYS	1	0.892	0.941	43.858	0.034	0.034	0.000	0.000	0.000	0.000
262	A	303	MET	0	-0.028	-0.011	37.829	0.001	0.001	0.000	0.000	0.000	0.000
263	A	304	SER	0	-0.045	-0.009	42.761	0.001	0.001	0.000	0.000	0.000	0.000
264	A	305	GLY	0	0.020	-0.001	42.503	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	306	LYS	1	0.808	0.891	42.974	0.033	0.033	0.000	0.000	0.000	0.000
266	A	307	ASP	-1	-0.766	-0.884	45.354	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	308	LYS	1	0.840	0.916	47.864	0.034	0.034	0.000	0.000	0.000	0.000
268	A	309	GLN	0	-0.038	-0.020	49.233	0.001	0.001	0.000	0.000	0.000	0.000
269	A	310	GLY	0	0.017	0.020	47.690	0.001	0.001	0.000	0.000	0.000	0.000
270	A	311	GLU	-1	-0.833	-0.921	48.680	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.854	0.934	46.945	0.028	0.028	0.000	0.000	0.000	0.000
272	A	313	ILE	0	0.028	0.033	46.663	0.001	0.001	0.000	0.000	0.000	0.000
273	A	314	TRP	0	-0.004	-0.026	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	315	PHE	0	0.017	0.015	44.371	0.001	0.001	0.000	0.000	0.000	0.000
275	A	316	TYR	0	0.022	-0.010	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	317	PRO	0	0.028	0.015	44.725	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	318	GLN	0	0.008	-0.002	46.054	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.863	-0.923	47.500	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	320	SER	0	-0.041	-0.023	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	321	ARG	1	0.752	0.870	39.668	0.061	0.061	0.000	0.000	0.000	0.000
281	A	322	PHE	0	-0.023	-0.015	40.181	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	323	PHE	0	-0.003	0.000	42.144	0.003	0.003	0.000	0.000	0.000	0.000
283	A	324	GLU	-1	-0.705	-0.812	42.018	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.050	0.011	42.854	0.002	0.002	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.006	0.001	43.094	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	327	SER	0	-0.009	-0.004	42.412	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	328	GLN	0	-0.002	-0.013	42.123	0.000	0.000	0.000	0.000	0.000	0.000
288	A	329	GLY	0	0.027	0.012	42.691	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	330	PRO	0	0.004	-0.006	43.217	0.001	0.001	0.000	0.000	0.000	0.000
290	A	331	GLY	0	0.051	0.043	43.406	0.002	0.002	0.000	0.000	0.000	0.000
291	A	332	ALA	0	-0.028	-0.006	44.254	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	333	ALA	0	-0.001	-0.008	45.577	0.002	0.002	0.000	0.000	0.000	0.000
293	A	334	ILE	0	0.005	-0.003	48.370	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	335	ASN	0	0.006	-0.011	51.110	0.001	0.001	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.875	-0.929	52.054	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	337	GLY	0	0.008	0.006	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	338	ARG	1	0.668	0.811	44.516	0.047	0.047	0.000	0.000	0.000	0.000
298	A	339	ARG	1	0.911	0.959	46.372	0.045	0.045	0.000	0.000	0.000	0.000
299	A	340	GLN	0	0.007	-0.008	46.713	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	341	LEU	0	-0.066	-0.018	42.897	0.001	0.001	0.000	0.000	0.000	0.000
301	A	342	SER	0	0.014	-0.012	47.443	0.001	0.001	0.000	0.000	0.000	0.000
302	A	343	ALA	0	0.042	-0.001	47.902	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	344	GLU	-1	-0.797	-0.882	47.163	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	345	GLN	0	0.036	0.038	46.115	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	346	LEU	0	0.014	0.009	41.928	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	347	LYS	1	0.837	0.899	42.246	0.049	0.049	0.000	0.000	0.000	0.000
307	A	348	ALA	0	0.026	0.021	41.972	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	349	PHE	0	-0.006	0.000	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	350	THR	0	-0.027	-0.010	37.494	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	351	LEU	0	0.052	0.024	30.385	0.000	0.000	0.000	0.000	0.000	0.000
311	A	352	PRO	0	0.014	-0.004	33.715	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	353	MET	0	-0.046	-0.018	35.108	0.002	0.002	0.000	0.000	0.000	0.000
313	A	354	ILE	0	-0.010	0.012	33.038	0.001	0.001	0.000	0.000	0.000	0.000
314	A	355	PHE	0	-0.043	-0.044	29.566	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	356	PRO	0	0.025	0.026	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	357	ASP	-1	-0.817	-0.869	29.494	-0.113	-0.113	0.000	0.000	0.000	0.000
317	A	358	TRP	0	-0.022	-0.031	22.984	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	359	ALA	0	0.030	0.023	25.973	0.004	0.004	0.000	0.000	0.000	0.000
319	A	360	VAL	0	-0.057	-0.011	25.646	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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