FMO DATABASE

FMODB ID: 522YZ

Calculation Name: 4OD4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OD4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YBM8

Base Structure: X-ray

Registration Date: 2023-06-21

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3378518.380533
FMO2-HF: Nuclear repulsion	3279503.445389
FMO2-HF: Total energy	-99014.935144
FMO2-MP2: Total energy	-99307.938881

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.17	-0.149	5.206	-4.303	-7.923	0

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / 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	5	ARG	1	0.825	0.898	2.959	-0.962	2.301	0.601	-1.891	-1.973	-0.004
4	A	6	ILE	0	0.072	0.032	5.024	0.005	0.058	-0.001	-0.003	-0.049	0.000
5	A	7	GLU	-1	-0.758	-0.864	8.161	-0.691	-0.691	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.002	0.001	8.314	0.189	0.189	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.032	-0.027	10.198	0.081	0.081	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.067	0.033	12.667	0.068	0.068	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.024	-0.016	13.532	0.047	0.047	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.014	-0.023	15.545	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.004	0.013	16.977	0.030	0.030	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.008	0.004	19.413	0.025	0.025	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.023	0.009	20.101	0.021	0.021	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.040	0.031	21.437	0.018	0.018	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.021	-0.027	21.920	0.012	0.012	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.016	0.007	25.834	0.014	0.014	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.007	-0.009	26.671	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.003	-0.009	27.256	0.011	0.011	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.023	-0.001	29.105	0.010	0.010	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.051	-0.025	31.216	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.006	0.018	31.839	0.005	0.005	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.836	0.919	33.776	0.088	0.088	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.009	-0.007	34.274	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.032	-0.009	34.477	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.033	0.010	28.214	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.034	-0.048	30.322	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.028	-0.003	26.269	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.016	0.008	26.091	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.717	-0.834	25.085	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.038	0.011	24.669	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.021	-0.001	20.778	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.009	0.006	20.388	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.007	0.007	20.548	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.010	0.000	18.053	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.021	-0.014	16.178	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.046	0.029	15.765	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.030	-0.019	15.355	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.014	-0.016	10.973	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.024	0.008	11.466	-0.115	-0.115	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.012	0.011	12.133	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.886	0.950	11.552	0.569	0.569	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.024	-0.001	7.044	-0.238	-0.238	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.025	0.012	7.326	-0.364	-0.364	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.048	0.031	8.510	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.035	-0.014	6.181	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.032	-0.005	3.596	-0.893	-0.731	0.001	-0.047	-0.115	0.000
47	A	49	TYR	0	0.018	-0.025	4.666	0.212	0.313	-0.001	-0.003	-0.097	0.000
48	A	50	ASN	0	-0.028	-0.033	7.612	0.307	0.307	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.039	-0.020	3.389	-0.110	0.607	0.078	-0.318	-0.477	-0.002
50	A	52	ILE	0	-0.024	-0.006	5.624	0.615	0.615	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.005	-0.001	7.605	0.117	0.117	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.756	-0.854	9.539	-0.390	-0.390	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.047	-0.014	8.177	0.074	0.074	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.811	-0.877	10.479	0.114	0.114	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.036	0.016	13.537	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.783	-0.867	8.294	-0.240	-0.240	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.878	0.941	10.425	-0.705	-0.705	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.031	0.007	13.127	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.015	0.019	14.446	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.039	0.001	14.694	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.759	0.850	13.098	0.332	0.332	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.013	-0.012	10.200	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.023	0.025	10.061	0.077	0.077	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.799	0.883	10.398	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.800	0.881	5.445	0.994	0.994	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.025	0.006	2.299	-1.256	-0.889	4.219	-1.399	-3.188	0.005
67	A	69	LEU	0	-0.013	-0.004	4.133	-0.824	-0.515	0.001	-0.071	-0.239	0.000
68	A	70	VAL	0	-0.043	-0.005	6.519	-0.522	-0.522	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.009	-0.010	7.802	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.013	0.013	8.497	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.052	-0.029	4.452	0.018	0.096	-0.001	-0.007	-0.070	0.000
72	A	74	VAL	0	0.002	0.005	2.797	-1.176	0.286	0.296	-0.452	-1.306	0.001
73	A	75	SER	0	-0.015	-0.023	6.055	-0.294	-0.294	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.037	0.000	6.765	0.567	0.567	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.891	0.943	8.000	-1.059	-1.059	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.739	-0.846	6.150	1.381	1.381	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.025	0.018	3.762	-0.324	-0.133	0.001	-0.038	-0.153	0.000
78	A	80	TRP	0	0.062	0.009	4.889	-0.802	-0.805	-0.001	-0.001	0.005	0.000
79	A	81	ALA	0	-0.018	0.002	8.432	-0.208	-0.208	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.006	0.003	3.453	-0.513	-0.192	0.013	-0.073	-0.261	0.000
81	A	83	VAL	0	-0.009	0.003	7.113	-0.215	-0.215	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.007	0.012	9.097	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.013	0.003	10.063	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.019	0.000	10.450	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.003	-0.022	11.652	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.035	-0.006	14.473	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.010	0.001	12.231	0.007	0.007	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.016	0.021	15.834	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.015	-0.003	17.449	0.013	0.013	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.015	-0.001	19.391	0.013	0.013	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.022	-0.037	18.754	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.031	0.009	21.302	0.008	0.008	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.049	-0.035	23.400	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.067	-0.034	22.862	0.010	0.010	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.056	0.008	23.744	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.037	-0.005	27.214	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.013	-0.001	28.594	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.024	-0.017	29.922	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.061	0.042	25.241	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.000	0.017	24.956	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.030	-0.023	25.332	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.000	-0.003	25.855	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.034	-0.023	21.189	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.001	-0.007	20.662	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.000	0.010	20.870	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.037	0.010	19.027	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.010	0.006	14.189	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.010	0.006	16.340	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.008	0.015	17.951	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.025	-0.021	13.985	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.031	-0.011	11.543	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.010	-0.035	13.999	0.020	0.020	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.019	0.009	13.088	0.014	0.014	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.019	-0.023	11.650	0.026	0.026	0.000	0.000	0.000	0.000
115	A	117	HIS	0	0.045	0.030	14.118	0.028	0.028	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.024	0.032	17.346	0.027	0.027	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.856	0.914	12.946	0.394	0.394	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.757	0.844	14.107	0.074	0.074	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.036	-0.008	20.427	0.019	0.019	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.021	-0.022	23.091	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.052	0.027	23.180	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.037	-0.012	23.956	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.031	0.034	18.868	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	HIS	0	0.054	0.002	19.561	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.034	0.012	20.965	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.040	0.001	18.664	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.014	0.002	14.907	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.030	-0.006	18.419	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.022	0.011	21.605	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.022	-0.002	15.116	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.010	0.014	18.055	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.029	0.009	19.808	0.017	0.017	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.063	-0.062	19.388	0.014	0.014	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.025	-0.006	18.272	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.012	0.002	21.302	0.015	0.015	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.005	0.002	24.672	0.017	0.017	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.012	-0.001	23.079	0.014	0.014	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.003	-0.003	24.154	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.029	0.022	25.417	0.013	0.013	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.055	-0.021	26.493	0.012	0.012	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.027	0.002	25.412	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.038	0.034	27.566	0.008	0.008	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.040	-0.033	30.430	0.009	0.009	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.029	-0.025	32.141	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.871	-0.904	31.996	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.946	-0.979	34.292	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.029	-0.031	35.967	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.018	-0.018	37.938	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.075	-0.068	38.120	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.044	0.002	32.145	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.003	-0.001	35.350	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.809	-0.854	37.814	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.055	0.040	31.333	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.010	-0.006	30.858	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.877	0.932	33.675	0.067	0.067	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.014	-0.010	33.763	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.015	0.023	29.497	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.033	0.036	30.180	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	TRP	0	-0.008	-0.042	28.873	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.005	0.011	31.233	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.052	0.015	29.146	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.031	0.002	26.110	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.015	0.020	26.599	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.012	0.010	27.965	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.015	-0.002	22.966	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.053	-0.030	23.309	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.010	-0.017	23.778	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	170	TRP	0	0.004	-0.001	20.739	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.017	0.020	19.392	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.012	0.028	20.912	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.037	0.012	22.657	0.009	0.009	0.000	0.000	0.000	0.000
172	A	174	PHE	0	-0.004	0.013	17.584	0.012	0.012	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.792	-0.905	17.170	-0.355	-0.355	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.066	-0.037	19.554	0.018	0.018	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.017	-0.015	22.687	0.017	0.017	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.044	-0.013	13.365	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.038	0.015	19.059	0.020	0.020	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.013	-0.008	19.941	0.027	0.027	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.093	-0.043	17.995	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.740	-0.825	17.093	-0.208	-0.208	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.031	-0.007	20.025	0.015	0.015	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.950	-0.986	23.561	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.022	0.023	16.707	0.008	0.008	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.787	-0.883	18.932	-0.147	-0.147	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.838	0.912	21.337	0.074	0.074	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.040	-0.013	23.796	0.010	0.010	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.022	-0.028	20.499	0.026	0.026	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.044	-0.009	22.236	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.022	0.001	17.524	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.031	-0.012	21.210	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.017	-0.058	20.183	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.027	-0.022	22.635	0.018	0.018	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.021	0.006	23.068	0.015	0.015	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.030	0.026	23.592	0.012	0.012	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.019	0.002	25.626	0.013	0.013	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.032	-0.021	28.661	0.008	0.008	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.031	0.032	28.902	0.005	0.005	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.065	0.009	27.937	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.798	0.911	29.159	0.088	0.088	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.066	0.036	31.081	0.007	0.007	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.000	0.010	26.522	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.019	-0.003	27.871	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.011	0.005	29.839	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.017	0.006	29.085	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.023	-0.023	25.979	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.008	0.012	28.262	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.009	0.007	31.443	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.038	-0.018	26.283	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	211	HIS	0	-0.004	-0.006	24.883	0.009	0.009	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.012	0.003	29.864	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.008	0.004	32.034	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.007	-0.005	28.882	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.010	0.003	30.813	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.004	0.000	33.203	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.036	-0.015	32.002	0.004	0.004	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.013	-0.018	26.943	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.024	-0.008	33.163	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.051	0.035	36.683	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.009	-0.013	35.390	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.001	-0.006	36.463	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.904	-0.960	38.412	-0.087	-0.087	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.067	-0.016	38.596	0.004	0.004	0.000	0.000	0.000	0.000
223	A	225	TYR	0	0.003	-0.017	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.024	0.006	38.878	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.018	-0.007	34.216	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLY	0	0.114	0.054	37.599	0.005	0.005	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.011	0.003	38.049	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.040	0.036	33.135	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.065	0.047	33.152	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.016	0.008	33.929	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.009	-0.009	34.298	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.010	-0.026	30.194	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.022	-0.005	31.047	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.011	-0.002	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.006	-0.006	30.776	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.029	-0.027	27.133	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.039	0.021	29.388	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.013	-0.004	32.058	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	VAL	0	-0.006	-0.008	25.661	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ILE	0	0.003	0.003	27.333	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.004	0.003	29.000	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.004	0.003	29.296	0.005	0.005	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.046	-0.014	24.564	0.004	0.004	0.000	0.000	0.000	0.000
244	A	246	GLN	0	0.041	0.015	27.266	0.011	0.011	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.002	0.003	29.783	0.006	0.006	0.000	0.000	0.000	0.000
246	A	248	MET	0	-0.030	-0.021	27.563	0.011	0.011	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.016	0.010	26.459	0.004	0.004	0.000	0.000	0.000	0.000
248	A	250	TRP	0	0.010	-0.006	28.105	0.014	0.014	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.049	-0.015	31.581	0.009	0.009	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.002	0.006	29.138	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.852	0.925	26.956	0.118	0.118	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.062	-0.007	22.877	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.926	0.981	20.531	0.123	0.123	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.779	-0.895	20.557	-0.180	-0.180	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.063	-0.031	22.749	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	258	PHE	0	0.026	0.006	15.193	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.009	-0.005	17.578	-0.047	-0.047	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.008	0.007	19.428	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	261	ASN	0	0.029	0.011	20.506	0.021	0.021	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.001	0.003	15.770	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.006	0.004	19.796	0.003	0.003	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.005	0.013	23.098	0.013	0.013	0.000	0.000	0.000	0.000
263	A	265	PRO	0	-0.004	-0.010	19.104	0.011	0.011	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.008	0.005	19.827	0.011	0.011	0.000	0.000	0.000	0.000
265	A	267	ILE	0	-0.025	-0.005	22.829	0.015	0.015	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.024	0.014	24.721	0.012	0.012	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.001	0.002	23.717	0.009	0.009	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.008	-0.009	24.722	0.011	0.011	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.021	0.011	27.076	0.012	0.012	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.006	-0.011	26.355	0.009	0.009	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.015	-0.013	24.563	0.008	0.008	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.025	-0.015	29.117	0.008	0.008	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.943	-0.976	32.399	-0.103	-0.103	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.045	-0.016	29.458	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.079	-0.021	31.829	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)