FMO DATABASE

FMODB ID: 3JZ1L

Calculation Name: 1VF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VF7

Chain ID: A

ChEMBL ID:

UniProt ID: P52477

Base Structure: X-ray

Registration Date: 2023-09-23

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2355598.19265
FMO2-HF: Nuclear repulsion	2266231.359744
FMO2-HF: Total energy	-89366.832906
FMO2-MP2: Total energy	-89632.246694

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:26:THR)

Summations of interaction energy for fragment #1(A:26:THR)

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.
-3.217	1.773	0.325	-2.268	-3.048	-0.009

Interaction energy analysis for fragmet #1(A:26:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.006

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	28	ASN	0	-0.020	-0.004	2.710	-0.341	2.256	0.163	-1.139	-1.621	-0.003
4	A	29	THR	0	-0.021	-0.020	5.310	0.330	0.402	-0.001	-0.004	-0.067	0.000
5	A	30	GLU	-1	-0.761	-0.864	8.892	-0.832	-0.832	0.000	0.000	0.000	0.000
6	A	31	LEU	0	-0.054	-0.028	11.929	0.079	0.079	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.025	0.029	15.157	0.010	0.010	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.021	0.010	18.509	0.025	0.025	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.916	0.962	20.972	0.176	0.176	0.000	0.000	0.000	0.000
10	A	35	THR	0	0.027	-0.002	23.457	0.004	0.004	0.000	0.000	0.000	0.000
11	A	36	ASN	0	-0.080	-0.056	25.185	0.024	0.024	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.028	0.017	27.962	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	38	PHE	0	-0.007	0.019	28.100	0.006	0.006	0.000	0.000	0.000	0.000
14	A	39	ARG	1	0.898	0.924	30.534	0.098	0.098	0.000	0.000	0.000	0.000
15	A	40	ILE	0	0.007	0.003	34.212	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	41	ALA	0	-0.009	0.004	37.119	0.003	0.003	0.000	0.000	0.000	0.000
17	A	42	GLU	-1	-0.830	-0.895	40.819	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	43	VAL	0	-0.014	-0.003	43.893	0.002	0.002	0.000	0.000	0.000	0.000
19	A	44	ARG	1	0.798	0.867	46.701	0.059	0.059	0.000	0.000	0.000	0.000
20	A	45	PRO	0	0.025	0.025	50.083	0.000	0.000	0.000	0.000	0.000	0.000
21	A	46	GLN	0	0.016	-0.009	51.187	0.001	0.001	0.000	0.000	0.000	0.000
22	A	47	VAL	0	-0.030	-0.009	55.122	0.001	0.001	0.000	0.000	0.000	0.000
23	A	48	ASN	0	0.058	0.029	58.172	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.044	0.030	60.731	0.001	0.001	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.062	0.055	60.545	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	51	ILE	0	-0.040	-0.007	54.182	0.000	0.000	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.050	0.046	58.148	0.000	0.000	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.798	0.865	55.444	0.041	0.041	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.869	0.932	48.567	0.056	0.056	0.000	0.000	0.000	0.000
30	A	55	LEU	0	-0.016	-0.008	50.711	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	56	PHE	0	0.041	0.037	45.073	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	57	LYS	1	0.927	0.962	42.283	0.072	0.072	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.787	-0.869	44.002	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	59	GLY	0	-0.027	-0.009	39.835	0.000	0.000	0.000	0.000	0.000	0.000
35	A	60	SER	0	-0.124	-0.084	39.365	0.000	0.000	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.780	-0.884	35.745	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	62	VAL	0	-0.029	-0.001	38.876	0.005	0.005	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.967	0.973	39.467	0.063	0.063	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.015	0.000	40.360	0.003	0.003	0.000	0.000	0.000	0.000
40	A	65	GLY	0	-0.009	-0.018	42.186	0.002	0.002	0.000	0.000	0.000	0.000
41	A	66	GLN	0	0.006	0.013	43.599	0.001	0.001	0.000	0.000	0.000	0.000
42	A	67	GLN	0	-0.066	-0.065	46.755	0.000	0.000	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.059	-0.035	44.890	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	69	TYR	0	0.098	0.019	48.732	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	70	GLN	0	-0.039	0.005	52.533	0.000	0.000	0.000	0.000	0.000	0.000
46	A	71	ILE	0	-0.006	0.000	55.772	0.000	0.000	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.860	-0.942	58.429	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	73	PRO	0	-0.004	-0.001	61.259	0.000	0.000	0.000	0.000	0.000	0.000
49	A	74	ALA	0	0.000	0.006	62.968	0.001	0.001	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.037	-0.001	66.765	0.001	0.001	0.000	0.000	0.000	0.000
51	A	76	TYR	0	-0.022	-0.015	62.534	0.001	0.001	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.868	-0.931	65.080	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.005	-0.004	66.506	0.001	0.001	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.902	-0.971	67.923	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.058	-0.039	65.112	0.000	0.000	0.000	0.000	0.000	0.000
56	A	81	GLN	0	-0.062	-0.025	67.956	0.001	0.001	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.007	-0.001	70.688	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	ALA	0	0.009	0.013	69.549	0.001	0.001	0.000	0.000	0.000	0.000
59	A	84	GLN	0	0.024	-0.008	67.895	0.000	0.000	0.000	0.000	0.000	0.000
60	A	85	ALA	0	-0.011	0.012	71.368	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.003	0.000	74.430	0.001	0.001	0.000	0.000	0.000	0.000
62	A	87	LEU	0	0.011	0.019	70.025	0.001	0.001	0.000	0.000	0.000	0.000
63	A	88	ALA	0	0.001	-0.007	74.075	0.001	0.001	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.025	0.009	75.841	0.001	0.001	0.000	0.000	0.000	0.000
65	A	90	THR	0	0.009	-0.020	76.237	0.001	0.001	0.000	0.000	0.000	0.000
66	A	91	GLN	0	0.014	0.013	73.046	0.000	0.000	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.841	-0.901	76.938	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.043	0.030	80.055	0.001	0.001	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.011	-0.004	78.336	0.000	0.000	0.000	0.000	0.000	0.000
70	A	95	GLN	0	-0.010	-0.013	76.871	0.000	0.000	0.000	0.000	0.000	0.000
71	A	96	ARG	1	0.867	0.915	80.663	0.016	0.016	0.000	0.000	0.000	0.000
72	A	97	TYR	0	-0.011	-0.027	83.586	0.000	0.000	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.907	0.963	78.141	0.017	0.017	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.010	0.004	83.282	0.000	0.000	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.035	0.018	85.809	0.000	0.000	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.070	-0.019	84.774	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.058	-0.020	86.160	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.902	-0.937	87.957	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	104	GLN	0	-0.136	-0.078	90.693	0.000	0.000	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.044	0.028	91.562	0.000	0.000	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.068	-0.027	87.434	0.000	0.000	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.026	-0.015	89.917	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	LYS	1	0.997	0.967	86.103	0.014	0.014	0.000	0.000	0.000	0.000
84	A	109	GLN	0	-0.046	-0.015	83.741	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	GLN	0	0.129	0.088	84.990	0.000	0.000	0.000	0.000	0.000	0.000
86	A	111	TYR	0	0.007	0.002	78.608	0.000	0.000	0.000	0.000	0.000	0.000
87	A	112	ALA	0	-0.017	-0.009	80.968	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.832	-0.910	80.198	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	114	ALA	0	-0.012	-0.008	80.440	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	ASN	0	-0.026	-0.017	75.570	0.000	0.000	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.001	-0.004	76.083	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.009	0.008	75.511	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	118	TYR	0	0.017	-0.002	72.155	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	119	LEU	0	-0.022	-0.013	70.948	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	120	GLN	0	0.019	0.008	70.762	0.000	0.000	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.007	-0.002	70.850	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.907	0.943	67.682	0.023	0.023	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.021	-0.008	66.667	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.010	-0.005	66.355	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.009	0.009	66.506	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	126	GLU	-1	-0.790	-0.847	60.289	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	127	GLN	0	-0.028	-0.026	60.860	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.011	0.002	62.706	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.839	0.886	58.013	0.032	0.032	0.000	0.000	0.000	0.000
105	A	130	ILE	0	-0.072	-0.025	57.187	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	131	ASN	0	0.014	0.003	58.528	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	132	LEU	0	0.055	0.042	59.866	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	133	ARG	1	0.866	0.957	54.495	0.039	0.039	0.000	0.000	0.000	0.000
109	A	134	TYR	0	-0.005	-0.033	53.024	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	THR	0	-0.029	-0.010	55.706	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.868	0.948	53.622	0.038	0.038	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.040	0.024	49.737	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.024	-0.007	48.062	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	139	SER	0	-0.012	-0.013	41.999	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	PRO	0	0.033	0.041	42.501	0.001	0.001	0.000	0.000	0.000	0.000
116	A	141	ILE	0	0.002	-0.007	36.769	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	SER	0	0.002	-0.007	36.727	0.004	0.004	0.000	0.000	0.000	0.000
118	A	143	GLY	0	-0.006	-0.010	35.609	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	144	ARG	1	0.898	0.963	34.212	0.103	0.103	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.018	0.006	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.034	0.016	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.966	0.959	41.433	0.076	0.076	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.057	-0.018	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.053	-0.027	47.821	0.001	0.001	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.020	0.000	49.361	0.002	0.002	0.000	0.000	0.000	0.000
126	A	151	THR	0	0.025	0.012	52.432	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.772	-0.898	54.806	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	153	GLY	0	-0.010	-0.012	56.775	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	ALA	0	-0.030	0.004	56.825	0.001	0.001	0.000	0.000	0.000	0.000
130	A	155	LEU	0	-0.005	-0.007	58.891	0.000	0.000	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.011	-0.013	55.195	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.038	-0.024	57.357	0.002	0.002	0.000	0.000	0.000	0.000
133	A	158	ASN	0	0.013	-0.005	56.199	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.023	0.015	54.150	0.001	0.001	0.000	0.000	0.000	0.000
135	A	160	GLN	0	-0.012	0.010	52.788	0.002	0.002	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.044	0.004	52.411	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	162	ASN	0	-0.003	0.011	49.849	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.040	0.027	46.496	0.002	0.002	0.000	0.000	0.000	0.000
139	A	164	MET	0	-0.032	-0.012	48.558	0.001	0.001	0.000	0.000	0.000	0.000
140	A	165	ALA	0	0.045	0.027	44.864	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	THR	0	-0.002	-0.004	39.643	0.002	0.002	0.000	0.000	0.000	0.000
142	A	167	VAL	0	0.006	0.014	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	168	GLN	0	0.014	-0.004	34.389	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	169	GLN	0	0.057	0.030	32.098	0.004	0.004	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.003	-0.025	30.004	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.827	-0.893	28.766	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	172	PRO	0	-0.029	0.008	26.451	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	173	ILE	0	-0.053	-0.031	24.201	0.011	0.011	0.000	0.000	0.000	0.000
149	A	174	TYR	0	-0.012	-0.017	24.509	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.006	-0.014	19.069	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.876	-0.923	21.952	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.029	0.010	17.492	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	178	THR	0	0.002	0.000	20.832	0.022	0.022	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.013	-0.013	16.717	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.075	0.030	19.539	0.021	0.021	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.098	0.042	20.970	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	182	THR	0	0.003	0.004	19.067	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.032	-0.015	16.762	0.002	0.002	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.048	0.044	17.139	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.014	-0.022	18.786	0.004	0.004	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.823	0.911	11.869	0.418	0.418	0.000	0.000	0.000	0.000
162	A	187	LEU	0	0.016	0.014	12.641	0.024	0.024	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.933	0.956	15.582	0.136	0.136	0.000	0.000	0.000	0.000
164	A	189	ARG	1	0.934	0.971	14.198	0.066	0.066	0.000	0.000	0.000	0.000
165	A	190	GLH	0	-0.063	-0.081	10.812	0.039	0.039	0.000	0.000	0.000	0.000
166	A	191	LEU	0	0.020	0.036	13.971	0.021	0.021	0.000	0.000	0.000	0.000
167	A	192	ALA	0	-0.095	-0.053	15.839	0.017	0.017	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.051	-0.029	15.054	0.004	0.004	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.025	0.018	15.038	0.021	0.021	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.054	-0.022	10.408	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.012	-0.006	9.870	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.847	-0.928	10.954	-0.307	-0.307	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.872	0.920	12.945	0.054	0.054	0.000	0.000	0.000	0.000
174	A	199	ALA	0	-0.008	-0.003	16.546	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	200	GLY	0	-0.001	-0.011	18.511	0.016	0.016	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.889	-0.956	21.156	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	202	ASN	0	-0.075	-0.041	22.106	0.003	0.003	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.023	0.026	19.620	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.024	0.029	13.999	0.017	0.017	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.840	0.925	13.276	0.270	0.270	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.067	-0.017	12.832	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	207	SER	0	0.057	0.019	11.682	0.040	0.040	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.014	-0.011	13.802	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	209	LYS	1	0.851	0.935	12.341	0.723	0.723	0.000	0.000	0.000	0.000
185	A	210	LEU	0	0.020	0.005	15.944	0.021	0.021	0.000	0.000	0.000	0.000
186	A	211	GLU	-1	-0.851	-0.920	19.264	-0.235	-0.235	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.855	-0.897	21.247	-0.262	-0.262	0.000	0.000	0.000	0.000
188	A	213	GLY	0	-0.070	-0.036	17.418	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	SER	0	-0.090	-0.064	16.617	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	215	GLN	0	-0.042	-0.050	12.450	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.006	-0.042	16.254	0.044	0.044	0.000	0.000	0.000	0.000
192	A	217	PRO	0	-0.020	0.000	16.811	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.047	-0.042	18.035	0.030	0.030	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.869	-0.914	13.945	-0.349	-0.349	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.015	0.014	16.886	0.040	0.040	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.811	0.862	17.488	0.155	0.155	0.000	0.000	0.000	0.000
197	A	222	LEU	0	-0.005	0.001	15.740	0.010	0.010	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.764	-0.869	18.559	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	224	PHE	0	0.020	0.001	15.925	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.092	-0.037	22.183	0.010	0.010	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.901	-0.960	23.945	-0.152	-0.152	0.000	0.000	0.000	0.000
202	A	227	VAL	0	0.019	0.008	26.733	0.002	0.002	0.000	0.000	0.000	0.000
203	A	228	SER	0	-0.034	0.010	27.572	0.010	0.010	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.015	-0.018	27.882	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	230	ASP	-1	-0.881	-0.938	28.853	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	231	GLU	-1	-0.943	-0.951	30.598	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	232	GLY	0	-0.023	-0.001	33.512	0.004	0.004	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.060	-0.034	28.508	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.034	0.010	27.730	0.001	0.001	0.000	0.000	0.000	0.000
210	A	235	SER	0	-0.105	-0.053	25.015	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	236	VAL	0	0.010	0.005	23.689	0.012	0.012	0.000	0.000	0.000	0.000
212	A	237	THR	0	0.001	0.000	23.710	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.010	-0.008	18.452	0.015	0.015	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.906	0.949	22.526	0.139	0.139	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.014	0.009	18.777	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	-0.023	-0.017	20.804	0.013	0.013	0.000	0.000	0.000	0.000
217	A	242	PHE	0	0.023	0.013	16.237	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	243	PRO	0	0.032	0.022	21.376	0.018	0.018	0.000	0.000	0.000	0.000
219	A	244	ASN	0	-0.013	0.015	23.637	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	245	PRO	0	0.055	0.044	25.833	0.011	0.011	0.000	0.000	0.000	0.000
221	A	246	ASN	0	-0.052	-0.033	27.237	0.022	0.022	0.000	0.000	0.000	0.000
222	A	247	ASN	0	-0.038	-0.024	28.396	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	248	GLU	-1	-0.886	-0.945	24.266	-0.182	-0.182	0.000	0.000	0.000	0.000
224	A	249	LEU	0	-0.029	-0.004	21.853	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	250	LEU	0	-0.001	-0.013	26.333	0.015	0.015	0.000	0.000	0.000	0.000
226	A	251	PRO	0	0.010	0.004	27.614	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	252	GLY	0	-0.059	-0.019	28.584	0.004	0.004	0.000	0.000	0.000	0.000
228	A	253	MET	0	0.021	0.035	23.775	0.003	0.003	0.000	0.000	0.000	0.000
229	A	254	PHE	0	-0.082	-0.046	22.894	0.002	0.002	0.000	0.000	0.000	0.000
230	A	255	VAL	0	0.010	-0.001	19.115	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	256	HIS	0	0.035	-0.001	14.346	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	257	ALA	0	0.003	0.013	14.753	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	258	GLN	0	-0.054	-0.027	9.849	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	259	LEU	0	0.008	-0.005	9.230	0.094	0.094	0.000	0.000	0.000	0.000
235	A	260	GLN	0	-0.003	-0.005	3.096	-1.658	-0.720	0.064	-0.495	-0.508	-0.005
236	A	261	GLU	-1	-0.719	-0.803	5.867	-0.085	-0.085	0.000	0.000	0.000	0.000
237	A	262	GLY	0	-0.061	-0.024	3.218	-1.172	0.211	0.099	-0.630	-0.852	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)