FMO DATABASE

FMODB ID: 85Z3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4794875.015901
FMO2-HF: Nuclear repulsion	4672455.027403
FMO2-HF: Total energy	-122419.988498
FMO2-MP2: Total energy	-122781.686275

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.
-11.016	-3.379	6.046	-3.648	-10.035	-0.011

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 : -0.017

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	0.031	0.012	3.195	-2.030	0.377	0.018	-1.111	-1.313	0.000
4	A	44	ILE	0	0.049	0.021	3.461	-0.813	0.058	0.025	-0.383	-0.513	-0.003
5	A	45	ASN	0	-0.005	-0.012	5.744	0.297	0.297	0.000	0.000	0.000	0.000
6	A	46	ALA	0	-0.057	-0.024	2.596	-0.742	-0.114	0.513	-0.290	-0.850	-0.001
7	A	47	ALA	0	0.030	0.022	2.744	-4.607	-1.306	3.028	-2.159	-4.171	-0.001
8	A	48	LEU	0	0.019	0.009	3.720	-0.727	-1.347	0.064	1.234	-0.678	0.002
9	A	49	LYS	1	0.870	0.947	5.459	0.389	0.389	0.000	0.000	0.000	0.000
10	A	50	SER	0	-0.080	-0.049	2.537	-2.205	-1.501	2.400	-0.905	-2.199	-0.008
11	A	51	DAL	0	0.033	0.042	4.261	-0.107	0.070	-0.001	-0.024	-0.153	0.000
12	A	52	PRO	0	0.013	0.007	6.140	0.102	0.102	0.000	0.000	0.000	0.000
13	A	53	LYS	1	0.852	0.918	8.488	0.712	0.712	0.000	0.000	0.000	0.000
14	A	54	ASP	-1	-0.825	-0.894	12.625	-0.361	-0.361	0.000	0.000	0.000	0.000
15	A	55	ASP	-1	-0.868	-0.918	13.885	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	56	THR	0	-0.048	-0.024	12.986	0.006	0.006	0.000	0.000	0.000	0.000
17	A	57	PRO	0	0.018	-0.006	13.284	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	58	PHE	0	0.000	0.008	4.514	-0.280	-0.111	-0.001	-0.010	-0.158	0.000
19	A	59	ILE	0	-0.026	0.000	9.105	0.058	0.058	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.025	-0.011	5.100	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	61	PHE	0	-0.012	-0.009	6.612	0.035	0.035	0.000	0.000	0.000	0.000
22	A	62	LEU	0	-0.009	-0.010	6.012	-0.281	-0.281	0.000	0.000	0.000	0.000
23	A	63	LYS	1	1.001	1.012	5.495	0.722	0.722	0.000	0.000	0.000	0.000
24	A	64	ASN	0	0.051	0.027	9.408	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.002	0.000	11.395	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	66	VAL	0	-0.019	-0.008	12.759	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	67	TYR	0	-0.058	-0.066	7.079	-0.127	-0.127	0.000	0.000	0.000	0.000
28	A	68	THR	0	0.011	0.008	11.041	0.029	0.029	0.000	0.000	0.000	0.000
29	A	69	GLU	-1	-0.807	-0.920	7.972	-0.657	-0.657	0.000	0.000	0.000	0.000
30	A	70	ARG	1	0.855	0.943	12.105	0.164	0.164	0.000	0.000	0.000	0.000
31	A	71	LEU	0	-0.041	-0.040	9.223	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	72	GLU	-1	-0.901	-0.947	13.319	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	73	VAL	0	-0.076	-0.024	13.063	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	74	ALA	0	0.047	0.014	13.922	0.016	0.016	0.000	0.000	0.000	0.000
35	A	75	ARG	1	0.788	0.893	10.401	0.422	0.422	0.000	0.000	0.000	0.000
36	A	76	SER	0	0.004	-0.022	14.256	0.000	0.000	0.000	0.000	0.000	0.000
37	A	77	HIS	0	0.001	-0.021	14.492	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	78	VAL	0	-0.025	0.004	10.956	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	79	THR	0	-0.017	-0.007	12.056	0.017	0.017	0.000	0.000	0.000	0.000
40	A	80	LEU	0	0.010	-0.008	9.208	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.894	0.936	10.799	0.329	0.329	0.000	0.000	0.000	0.000
42	A	82	GLY	0	0.013	-0.002	10.467	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.942	-0.961	12.041	-0.273	-0.273	0.000	0.000	0.000	0.000
44	A	84	ASN	0	-0.008	-0.014	13.620	0.059	0.059	0.000	0.000	0.000	0.000
45	A	85	ARG	1	0.904	0.962	16.084	0.125	0.125	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.865	-0.903	18.220	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	87	GLY	0	-0.039	-0.014	16.865	0.006	0.006	0.000	0.000	0.000	0.000
48	A	88	THR	0	-0.020	-0.016	11.107	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	89	VAL	0	0.004	0.001	13.351	0.032	0.032	0.000	0.000	0.000	0.000
50	A	90	ILE	0	0.003	0.010	10.827	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	91	GLY	0	0.019	-0.004	13.336	0.036	0.036	0.000	0.000	0.000	0.000
52	A	92	DAL	0	0.027	0.024	15.584	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	93	ASN	0	-0.006	0.008	17.359	0.010	0.010	0.000	0.000	0.000	0.000
54	A	94	THR	0	-0.012	-0.004	20.361	0.005	0.005	0.000	0.000	0.000	0.000
55	A	95	ALA	0	0.043	0.010	22.822	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.003	0.002	26.549	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	GLY	0	-0.037	-0.018	28.645	0.003	0.003	0.000	0.000	0.000	0.000
58	A	98	MET	0	0.009	0.020	25.502	0.003	0.003	0.000	0.000	0.000	0.000
59	A	99	LEU	0	0.002	0.004	27.871	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	100	ASN	0	0.084	0.054	23.451	0.005	0.005	0.000	0.000	0.000	0.000
61	A	101	PRO	0	-0.020	-0.024	21.079	0.006	0.006	0.000	0.000	0.000	0.000
62	A	102	GLN	0	-0.059	-0.006	24.319	0.006	0.006	0.000	0.000	0.000	0.000
63	A	103	GLY	0	0.023	0.003	26.804	0.005	0.005	0.000	0.000	0.000	0.000
64	A	104	GLU	-1	-0.974	-0.985	28.424	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	105	LYS	1	0.851	0.917	28.268	0.046	0.046	0.000	0.000	0.000	0.000
66	A	106	TRP	0	0.027	0.018	20.530	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	107	GLY	0	0.016	0.010	26.776	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	108	THR	0	0.030	-0.015	26.941	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	109	SER	0	-0.010	-0.010	26.057	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	110	GLY	0	0.032	0.033	23.542	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	111	SER	0	-0.083	-0.055	22.523	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	112	SER	0	0.030	0.017	19.851	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	113	THR	0	-0.013	0.008	15.515	0.002	0.002	0.000	0.000	0.000	0.000
74	A	114	VAL	0	0.021	0.011	14.061	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.021	0.001	16.410	0.016	0.016	0.000	0.000	0.000	0.000
76	A	116	VAL	0	0.007	0.006	16.895	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	117	ASN	0	0.016	-0.007	18.290	0.020	0.020	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.023	0.018	17.332	0.001	0.001	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.031	0.023	19.386	0.000	0.000	0.000	0.000	0.000	0.000
80	A	120	ASN	0	-0.014	-0.024	18.771	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	121	PHE	0	0.029	0.034	13.406	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.039	-0.032	16.382	0.011	0.011	0.000	0.000	0.000	0.000
83	A	123	ALA	0	0.017	0.016	15.204	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	124	GLU	-1	-0.874	-0.940	14.955	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	125	ASN	0	0.008	0.001	14.790	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	126	LEU	0	-0.004	0.005	12.276	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	127	THR	0	0.016	-0.024	15.712	0.037	0.037	0.000	0.000	0.000	0.000
88	A	128	ILE	0	-0.037	-0.002	15.271	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	129	ARG	1	0.901	0.922	17.283	0.182	0.182	0.000	0.000	0.000	0.000
90	A	130	ASN	0	0.007	-0.017	18.637	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	131	ASP	-1	-0.864	-0.920	18.618	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	132	PHE	0	-0.038	-0.016	21.847	0.014	0.014	0.000	0.000	0.000	0.000
93	A	133	ASP	-1	-0.842	-0.927	25.183	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	134	PHE	0	-0.049	-0.026	28.057	0.007	0.007	0.000	0.000	0.000	0.000
95	A	135	PRO	0	0.032	0.009	30.438	0.005	0.005	0.000	0.000	0.000	0.000
96	A	136	ALA	0	0.040	0.031	31.190	0.005	0.005	0.000	0.000	0.000	0.000
97	A	137	ASN	0	-0.013	-0.017	31.640	0.006	0.006	0.000	0.000	0.000	0.000
98	A	138	LYS	1	0.915	0.950	33.545	0.050	0.050	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.903	0.966	36.040	0.038	0.038	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.899	0.984	31.627	0.041	0.041	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.042	0.023	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	142	ASP	-1	-0.885	-0.962	40.423	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	143	THR	0	-0.055	-0.032	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	144	ASP	-1	-0.852	-0.938	37.189	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	145	PRO	0	0.009	0.001	37.716	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	146	THR	0	-0.056	-0.012	32.460	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	147	LYS	1	0.817	0.933	33.421	0.029	0.029	0.000	0.000	0.000	0.000
108	A	148	LEU	0	-0.025	-0.002	29.810	0.000	0.000	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.869	0.920	34.304	0.048	0.048	0.000	0.000	0.000	0.000
110	A	150	ASP	-1	-0.846	-0.927	32.265	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	151	THR	0	-0.038	-0.041	31.268	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	GLN	0	-0.028	-0.003	29.403	0.000	0.000	0.000	0.000	0.000	0.000
113	A	153	ALA	0	-0.013	-0.020	24.856	0.001	0.001	0.000	0.000	0.000	0.000
114	A	154	VAL	0	0.011	0.032	22.425	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	155	ALA	0	-0.026	0.013	20.600	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	156	LEU	0	-0.015	-0.016	18.291	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	157	LEU	0	-0.021	-0.005	20.554	0.014	0.014	0.000	0.000	0.000	0.000
118	A	158	LEU	0	-0.052	-0.030	20.865	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	159	ALA	0	0.043	0.005	22.564	0.011	0.011	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.860	-0.917	24.445	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	161	ASN	0	-0.004	-0.003	22.628	0.009	0.009	0.000	0.000	0.000	0.000
122	A	162	SER	0	-0.086	-0.052	21.870	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.749	-0.882	22.816	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	164	LYS	1	0.839	0.932	22.796	0.123	0.123	0.000	0.000	0.000	0.000
125	A	165	ALA	0	0.004	0.014	21.337	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	166	ARG	1	0.905	0.953	20.722	0.172	0.172	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.027	0.003	18.394	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	168	LYS	1	0.939	0.984	19.867	0.192	0.192	0.000	0.000	0.000	0.000
129	A	169	ALA	0	0.050	0.026	19.594	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	170	VAL	0	-0.008	-0.006	17.842	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	171	LYS	1	0.883	0.973	19.839	0.160	0.160	0.000	0.000	0.000	0.000
132	A	172	LEU	0	-0.010	-0.014	20.009	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	173	GLU	-1	-0.900	-0.965	21.529	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	174	GLY	0	0.040	0.001	22.842	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	175	TYR	0	0.008	-0.002	25.545	0.007	0.007	0.000	0.000	0.000	0.000
136	A	176	GLN	0	0.064	0.045	29.063	0.005	0.005	0.000	0.000	0.000	0.000
137	A	177	ASP	-1	-0.838	-0.933	28.392	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	178	THR	0	-0.009	-0.014	24.319	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	179	LEU	0	-0.005	-0.009	23.543	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	180	TYR	0	-0.014	0.001	24.977	0.009	0.009	0.000	0.000	0.000	0.000
141	A	181	SER	0	0.036	0.032	25.338	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	182	LYS	1	0.982	0.993	27.040	0.113	0.113	0.000	0.000	0.000	0.000
143	A	183	THR	0	0.051	-0.005	29.270	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	184	GLY	0	-0.013	0.006	29.354	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.067	0.000	25.108	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.814	0.885	26.748	0.120	0.120	0.000	0.000	0.000	0.000
147	A	187	SER	0	-0.018	-0.010	24.484	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	188	TYR	0	-0.002	-0.029	25.030	0.006	0.006	0.000	0.000	0.000	0.000
149	A	189	PHE	0	-0.013	-0.021	22.652	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	190	SER	0	0.051	0.008	24.697	0.006	0.006	0.000	0.000	0.000	0.000
151	A	191	ASP	-1	-0.897	-0.936	24.560	-0.130	-0.130	0.000	0.000	0.000	0.000
152	A	192	CYS	0	-0.124	-0.019	23.816	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	193	GLU	-1	-0.875	-0.966	24.067	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	194	ILE	0	0.021	0.015	24.390	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	195	SER	0	0.018	0.026	25.829	0.009	0.009	0.000	0.000	0.000	0.000
156	A	196	GLY	0	0.021	-0.014	27.531	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	197	HIS	0	0.013	0.005	29.987	0.003	0.003	0.000	0.000	0.000	0.000
158	A	198	VAL	0	0.034	0.007	33.237	0.002	0.002	0.000	0.000	0.000	0.000
159	A	199	ASP	-1	-0.809	-0.894	32.523	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	200	PHE	0	-0.016	0.008	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	201	ILE	0	0.040	0.036	28.460	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	202	PHE	0	-0.010	0.000	28.044	0.006	0.006	0.000	0.000	0.000	0.000
163	A	203	GLY	0	0.047	0.010	29.924	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	204	SER	0	-0.077	-0.025	31.475	0.003	0.003	0.000	0.000	0.000	0.000
165	A	205	GLY	0	0.024	0.008	29.998	0.003	0.003	0.000	0.000	0.000	0.000
166	A	206	ILE	0	-0.016	0.001	30.973	0.002	0.002	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.028	-0.025	27.336	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	208	VAL	0	0.013	0.007	29.251	0.006	0.006	0.000	0.000	0.000	0.000
169	A	209	PHE	0	-0.004	-0.012	27.046	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	210	ASP	-1	-0.848	-0.931	29.332	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	211	ASN	0	-0.018	-0.015	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	213	ASN	0	-0.031	-0.023	28.626	0.012	0.012	0.000	0.000	0.000	0.000
173	A	214	ILE	0	-0.013	-0.011	29.068	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	215	VAL	0	-0.016	-0.027	29.321	0.006	0.006	0.000	0.000	0.000	0.000
175	A	216	ALA	0	0.017	0.012	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	217	ARG	1	0.801	0.904	26.741	0.089	0.089	0.000	0.000	0.000	0.000
177	A	218	ASP	-1	-0.764	-0.919	33.197	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	219	ARG	1	0.698	0.838	34.927	0.049	0.049	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.034	0.011	37.383	0.002	0.002	0.000	0.000	0.000	0.000
180	A	221	ASP	-1	-0.898	-0.953	37.238	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	222	ILE	0	-0.055	-0.018	40.453	0.002	0.002	0.000	0.000	0.000	0.000
182	A	223	GLU	-1	-0.857	-0.916	42.865	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	224	PRO	0	-0.036	-0.020	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	225	PRO	0	-0.029	-0.014	42.229	0.002	0.002	0.000	0.000	0.000	0.000
185	A	226	TYR	0	-0.036	-0.021	38.401	0.000	0.000	0.000	0.000	0.000	0.000
186	A	227	GLY	0	-0.020	-0.022	36.931	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	228	TYR	0	-0.079	-0.048	36.415	0.003	0.003	0.000	0.000	0.000	0.000
188	A	229	ILE	0	0.012	0.019	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	230	THR	0	-0.032	-0.035	33.373	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	231	ALA	0	-0.002	-0.009	34.167	0.004	0.004	0.000	0.000	0.000	0.000
191	A	232	PRO	0	-0.017	0.012	34.767	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	233	SER	0	-0.023	-0.028	34.122	0.003	0.003	0.000	0.000	0.000	0.000
193	A	234	THR	0	-0.039	-0.007	35.376	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	LEU	0	0.039	0.021	36.240	0.003	0.003	0.000	0.000	0.000	0.000
195	A	236	THR	0	-0.031	-0.021	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.006	0.000	39.271	0.000	0.000	0.000	0.000	0.000	0.000
197	A	238	SER	0	-0.018	0.010	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	239	PRO	0	0.034	0.010	37.539	0.001	0.001	0.000	0.000	0.000	0.000
199	A	240	TYR	0	-0.036	-0.042	35.545	0.001	0.001	0.000	0.000	0.000	0.000
200	A	241	GLY	0	0.032	0.022	34.365	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.038	-0.002	31.415	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	243	ILE	0	-0.019	-0.004	33.122	0.006	0.006	0.000	0.000	0.000	0.000
203	A	244	PHE	0	0.029	0.011	31.519	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	245	ILE	0	0.028	0.003	33.849	0.006	0.006	0.000	0.000	0.000	0.000
205	A	246	ASN	0	0.017	0.012	34.017	0.000	0.000	0.000	0.000	0.000	0.000
206	A	247	SER	0	-0.006	0.024	32.666	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	248	ARG	1	0.931	0.966	31.730	0.083	0.083	0.000	0.000	0.000	0.000
208	A	249	LEU	0	-0.002	0.006	33.823	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	250	THR	0	0.021	0.015	32.790	0.006	0.006	0.000	0.000	0.000	0.000
210	A	251	LYS	1	0.815	0.906	35.125	0.044	0.044	0.000	0.000	0.000	0.000
211	A	252	GLU	-1	-0.793	-0.899	31.057	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	253	PRO	0	-0.046	-0.042	34.626	0.003	0.003	0.000	0.000	0.000	0.000
213	A	254	GLY	0	0.010	0.024	37.479	0.003	0.003	0.000	0.000	0.000	0.000
214	A	255	VAL	0	-0.046	0.003	36.859	0.002	0.002	0.000	0.000	0.000	0.000
215	A	256	PRO	0	0.050	0.024	39.880	0.001	0.001	0.000	0.000	0.000	0.000
216	A	257	ALA	0	0.011	0.003	42.776	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	258	ASN	0	-0.062	-0.039	45.159	0.000	0.000	0.000	0.000	0.000	0.000
218	A	259	SER	0	-0.023	-0.022	41.650	0.000	0.000	0.000	0.000	0.000	0.000
219	A	260	PHE	0	-0.007	0.006	35.757	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	261	ALA	0	0.012	0.018	40.391	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	LEU	0	0.012	-0.010	39.002	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	263	GLY	0	0.025	0.008	37.870	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	264	ARG	1	0.848	0.915	37.399	0.060	0.060	0.000	0.000	0.000	0.000
224	A	265	PRO	0	-0.023	0.014	38.975	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	266	TRP	0	0.035	-0.003	32.286	0.002	0.002	0.000	0.000	0.000	0.000
226	A	267	HIS	1	0.861	0.935	38.745	0.052	0.052	0.000	0.000	0.000	0.000
227	A	268	PRO	0	0.027	0.017	35.906	0.002	0.002	0.000	0.000	0.000	0.000
228	A	269	THR	0	-0.036	-0.018	37.965	0.002	0.002	0.000	0.000	0.000	0.000
229	A	270	THR	0	0.002	0.007	37.435	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	271	THR	0	-0.022	-0.023	38.636	0.003	0.003	0.000	0.000	0.000	0.000
231	A	272	PHE	0	0.012	0.010	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	273	ALA	0	0.005	-0.007	42.457	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	ASP	-1	-0.827	-0.902	44.748	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	275	GLY	0	0.041	0.022	45.554	0.002	0.002	0.000	0.000	0.000	0.000
235	A	276	ARG	1	0.888	0.948	36.961	0.052	0.052	0.000	0.000	0.000	0.000
236	A	277	TYR	0	-0.020	-0.024	43.199	0.002	0.002	0.000	0.000	0.000	0.000
237	A	278	ALA	0	-0.036	-0.015	41.922	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	279	ASP	-1	-0.804	-0.923	40.094	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	280	PRO	0	0.007	0.016	42.311	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	281	ALA	0	-0.026	-0.011	42.368	0.000	0.000	0.000	0.000	0.000	0.000
241	A	282	ALA	0	0.007	0.007	38.929	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	283	ILE	0	-0.019	0.002	40.662	0.001	0.001	0.000	0.000	0.000	0.000
243	A	284	GLY	0	0.031	0.011	38.610	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	GLN	0	0.011	-0.010	37.964	0.000	0.000	0.000	0.000	0.000	0.000
245	A	286	SER	0	0.010	0.015	36.938	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	287	VAL	0	-0.006	-0.011	37.444	0.004	0.004	0.000	0.000	0.000	0.000
247	A	288	PHE	0	0.014	0.008	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	289	ILE	0	0.012	-0.015	38.402	0.004	0.004	0.000	0.000	0.000	0.000
249	A	290	ASN	0	-0.008	0.010	38.629	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	291	THR	0	-0.015	-0.012	36.715	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	292	THR	0	-0.038	-0.011	38.100	0.003	0.003	0.000	0.000	0.000	0.000
252	A	293	MET	0	-0.032	-0.031	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	294	ASP	-1	-0.799	-0.894	39.328	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	295	ASP	-1	-0.835	-0.927	41.196	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	296	HIS	0	0.012	0.028	37.106	0.004	0.004	0.000	0.000	0.000	0.000
256	A	297	ILE	0	-0.023	0.001	38.759	0.000	0.000	0.000	0.000	0.000	0.000
257	A	298	TYR	0	0.016	0.011	42.626	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	GLY	0	-0.037	-0.019	44.109	0.002	0.002	0.000	0.000	0.000	0.000
259	A	300	TRP	0	-0.039	0.011	39.930	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	301	ASP	-1	-0.766	-0.890	43.202	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	302	LYS	1	0.876	0.941	43.880	0.036	0.036	0.000	0.000	0.000	0.000
262	A	303	MET	0	-0.009	0.006	38.061	0.000	0.000	0.000	0.000	0.000	0.000
263	A	304	SER	0	-0.049	-0.008	43.424	0.002	0.002	0.000	0.000	0.000	0.000
264	A	305	GLY	0	0.004	-0.007	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	306	LYS	1	0.792	0.897	43.545	0.040	0.040	0.000	0.000	0.000	0.000
266	A	307	ASP	-1	-0.828	-0.911	45.748	-0.037	-0.037	0.000	0.000	0.000	0.000
267	A	308	LYS	1	0.851	0.930	47.879	0.039	0.039	0.000	0.000	0.000	0.000
268	A	309	GLN	0	0.012	0.007	49.543	0.000	0.000	0.000	0.000	0.000	0.000
269	A	310	GLY	0	0.005	0.009	47.800	0.001	0.001	0.000	0.000	0.000	0.000
270	A	311	GLU	-1	-0.917	-0.966	48.781	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.919	0.964	47.434	0.033	0.033	0.000	0.000	0.000	0.000
272	A	313	ILE	0	0.076	0.046	47.069	0.001	0.001	0.000	0.000	0.000	0.000
273	A	314	TRP	0	-0.007	-0.019	45.824	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	315	PHE	0	0.027	0.012	44.546	0.001	0.001	0.000	0.000	0.000	0.000
275	A	316	TYR	0	0.047	-0.002	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	317	PRO	0	0.070	0.023	45.243	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	318	GLN	0	-0.037	-0.008	46.427	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.883	-0.933	48.286	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	320	SER	0	-0.071	-0.043	43.245	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	321	ARG	1	0.787	0.901	40.064	0.065	0.065	0.000	0.000	0.000	0.000
281	A	322	PHE	0	-0.032	-0.019	40.160	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	323	PHE	0	-0.012	-0.009	42.269	0.002	0.002	0.000	0.000	0.000	0.000
283	A	324	GLU	-1	-0.738	-0.839	42.193	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.047	0.013	43.084	0.002	0.002	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.011	-0.011	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	327	SER	0	-0.010	0.022	42.560	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	328	GLN	0	0.023	0.005	42.594	0.001	0.001	0.000	0.000	0.000	0.000
288	A	329	GLY	0	0.010	0.008	43.002	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	330	PRO	0	0.011	-0.002	43.339	0.001	0.001	0.000	0.000	0.000	0.000
290	A	331	GLY	0	0.015	0.019	43.700	0.002	0.002	0.000	0.000	0.000	0.000
291	A	332	ALA	0	-0.019	-0.002	44.436	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	333	ALA	0	-0.008	-0.016	46.059	0.002	0.002	0.000	0.000	0.000	0.000
293	A	334	ILE	0	0.002	-0.002	48.764	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	335	ASN	0	0.019	-0.013	50.857	0.001	0.001	0.000	0.000	0.000	0.000
295	A	336	GLU	-1	-0.887	-0.938	52.630	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	337	GLY	0	-0.031	-0.010	50.863	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	338	ARG	1	0.724	0.833	44.874	0.046	0.046	0.000	0.000	0.000	0.000
298	A	339	ARG	1	0.941	0.979	46.762	0.046	0.046	0.000	0.000	0.000	0.000
299	A	340	GLN	0	0.023	0.001	47.137	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	341	LEU	0	-0.049	-0.016	42.899	0.001	0.001	0.000	0.000	0.000	0.000
301	A	342	SER	0	0.026	0.005	47.539	0.001	0.001	0.000	0.000	0.000	0.000
302	A	343	ALA	0	0.040	-0.002	48.378	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	344	GLU	-1	-0.842	-0.913	48.190	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	345	GLN	0	0.025	0.023	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	346	LEU	0	0.012	0.007	42.664	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	347	LYS	1	0.865	0.925	42.946	0.046	0.046	0.000	0.000	0.000	0.000
307	A	348	ALA	0	0.024	0.009	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	349	PHE	0	-0.022	-0.005	38.301	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	350	THR	0	0.005	0.015	38.345	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	351	LEU	0	0.055	0.004	31.267	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	352	PRO	0	0.006	0.000	34.506	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	353	MET	0	-0.041	-0.009	36.070	0.001	0.001	0.000	0.000	0.000	0.000
313	A	354	ILE	0	-0.032	0.002	33.999	0.000	0.000	0.000	0.000	0.000	0.000
314	A	355	PHE	0	-0.065	-0.047	29.896	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	356	PRO	0	0.032	0.036	33.124	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	357	ASP	-1	-0.875	-0.936	30.347	-0.110	-0.110	0.000	0.000	0.000	0.000
317	A	358	TRP	0	-0.060	-0.041	23.648	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	359	ALA	0	0.022	0.013	26.793	0.003	0.003	0.000	0.000	0.000	0.000
319	A	360	VAL	0	-0.030	0.002	26.888	0.001	0.001	0.000	0.000	0.000	0.000

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