FMO DATABASE

FMODB ID: JQQV9

Calculation Name: 4Z92-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z92

Chain ID: C

ChEMBL ID:

UniProt ID: Q66578

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661619.266536
FMO2-HF: Nuclear repulsion	2562465.803326
FMO2-HF: Total energy	-99153.46321
FMO2-MP2: Total energy	-99444.416499

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(C:32:VAL)

Summations of interaction energy for fragment #1(C:32:VAL)

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.
-2.659	0.873	0.021	-1.734	-1.82	-0.004

Interaction energy analysis for fragmet #1(C:32:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.025

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	C	34	ASN	0	-0.049	-0.023	3.686	-2.020	0.066	-0.026	-1.035	-1.025	0.001
4	C	35	GLU	-1	-0.766	-0.868	3.273	0.394	1.675	0.048	-0.679	-0.651	-0.005
5	C	36	ILE	0	-0.030	-0.035	4.733	-0.396	-0.231	-0.001	-0.020	-0.144	0.000
6	C	37	GLY	0	-0.010	-0.006	7.431	-0.173	-0.173	0.000	0.000	0.000	0.000
7	C	38	GLY	0	0.031	0.019	10.613	-0.064	-0.064	0.000	0.000	0.000	0.000
8	C	39	ASN	0	0.044	-0.007	10.473	-0.181	-0.181	0.000	0.000	0.000	0.000
9	C	40	LEU	0	-0.004	0.007	7.823	-0.003	-0.003	0.000	0.000	0.000	0.000
10	C	41	LEU	0	-0.049	-0.022	12.128	-0.100	-0.100	0.000	0.000	0.000	0.000
11	C	42	THR	0	-0.001	-0.011	15.090	-0.057	-0.057	0.000	0.000	0.000	0.000
12	C	43	LYS	1	0.742	0.856	14.590	-0.334	-0.334	0.000	0.000	0.000	0.000
13	C	44	VAL	0	0.075	0.035	14.958	-0.037	-0.037	0.000	0.000	0.000	0.000
14	C	45	ALA	0	-0.005	0.004	17.562	-0.029	-0.029	0.000	0.000	0.000	0.000
15	C	46	ASP	-1	-0.899	-0.948	19.516	0.225	0.225	0.000	0.000	0.000	0.000
16	C	47	ASP	-1	-0.875	-0.917	17.673	0.300	0.300	0.000	0.000	0.000	0.000
17	C	48	ALA	0	-0.075	-0.029	21.173	-0.019	-0.019	0.000	0.000	0.000	0.000
18	C	49	SER	0	-0.036	0.002	23.638	-0.019	-0.019	0.000	0.000	0.000	0.000
19	C	50	ASN	0	0.024	0.002	25.936	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	51	ILE	0	0.033	0.005	29.679	0.003	0.003	0.000	0.000	0.000	0.000
21	C	52	LEU	0	-0.060	-0.029	31.616	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	53	GLY	0	-0.007	0.015	28.079	0.000	0.000	0.000	0.000	0.000	0.000
23	C	54	PRO	0	0.011	-0.018	23.049	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	55	ASN	0	-0.030	-0.006	24.857	-0.014	-0.014	0.000	0.000	0.000	0.000
25	C	56	CYS	0	-0.022	-0.025	19.873	-0.016	-0.016	0.000	0.000	0.000	0.000
26	C	57	PHE	0	0.004	0.015	18.903	0.019	0.019	0.000	0.000	0.000	0.000
27	C	58	ALA	0	-0.003	0.008	15.718	-0.028	-0.028	0.000	0.000	0.000	0.000
28	C	59	THR	0	-0.019	-0.004	14.981	0.072	0.072	0.000	0.000	0.000	0.000
29	C	60	THR	0	-0.047	-0.007	9.977	-0.093	-0.093	0.000	0.000	0.000	0.000
30	C	61	ALA	0	0.020	-0.007	12.460	0.059	0.059	0.000	0.000	0.000	0.000
31	C	62	GLU	-1	-0.913	-0.953	12.527	-0.114	-0.114	0.000	0.000	0.000	0.000
32	C	63	PRO	0	0.013	0.003	14.280	0.020	0.020	0.000	0.000	0.000	0.000
33	C	64	GLU	-1	-0.921	-0.954	17.496	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	65	ASN	0	-0.051	-0.022	20.728	0.000	0.000	0.000	0.000	0.000	0.000
35	C	66	LYS	1	0.894	0.950	16.223	0.006	0.006	0.000	0.000	0.000	0.000
36	C	67	ASN	0	-0.006	-0.007	16.848	0.004	0.004	0.000	0.000	0.000	0.000
37	C	68	VAL	0	-0.017	-0.009	18.754	-0.007	-0.007	0.000	0.000	0.000	0.000
38	C	69	VAL	0	0.006	-0.004	21.405	0.000	0.000	0.000	0.000	0.000	0.000
39	C	70	GLN	0	-0.023	0.002	24.785	0.004	0.004	0.000	0.000	0.000	0.000
40	C	71	ALA	0	0.008	-0.003	28.028	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	72	THR	0	-0.032	-0.022	31.136	0.004	0.004	0.000	0.000	0.000	0.000
42	C	73	THR	0	-0.034	-0.015	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	74	THR	0	0.060	0.039	37.714	0.003	0.003	0.000	0.000	0.000	0.000
44	C	75	VAL	0	0.023	-0.005	41.285	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	76	ASN	0	-0.021	-0.001	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	77	THR	0	0.022	0.012	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	78	THR	0	-0.011	-0.005	35.839	0.001	0.001	0.000	0.000	0.000	0.000
48	C	79	ASN	0	-0.020	-0.008	34.226	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	80	LEU	0	0.007	0.002	30.808	0.000	0.000	0.000	0.000	0.000	0.000
50	C	81	THR	0	0.001	-0.006	28.913	0.000	0.000	0.000	0.000	0.000	0.000
51	C	82	GLN	0	0.012	-0.007	25.073	-0.006	-0.006	0.000	0.000	0.000	0.000
52	C	83	HIS	0	0.013	0.016	24.595	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	84	PRO	0	-0.018	0.003	24.990	0.006	0.006	0.000	0.000	0.000	0.000
54	C	85	SER	0	0.039	0.017	26.387	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	86	ALA	0	-0.012	-0.013	27.246	0.002	0.002	0.000	0.000	0.000	0.000
56	C	87	PRO	0	-0.005	0.005	28.801	0.001	0.001	0.000	0.000	0.000	0.000
57	C	88	THR	0	0.012	0.005	32.346	0.004	0.004	0.000	0.000	0.000	0.000
58	C	89	MET	0	-0.013	-0.010	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	90	PRO	0	-0.007	0.000	38.156	0.001	0.001	0.000	0.000	0.000	0.000
60	C	91	PHE	0	0.016	-0.001	39.236	0.001	0.001	0.000	0.000	0.000	0.000
61	C	92	SER	0	-0.022	-0.002	40.058	0.000	0.000	0.000	0.000	0.000	0.000
62	C	93	PRO	0	-0.034	-0.010	39.822	0.000	0.000	0.000	0.000	0.000	0.000
63	C	94	ASP	-1	-0.802	-0.876	42.576	0.006	0.006	0.000	0.000	0.000	0.000
64	C	95	PHE	0	-0.045	-0.044	39.427	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	96	SER	0	-0.044	-0.037	44.598	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	97	ASN	0	-0.095	-0.050	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	98	VAL	0	0.051	0.033	49.489	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	99	ASP	-1	-0.789	-0.876	52.531	0.002	0.002	0.000	0.000	0.000	0.000
69	C	100	ASN	0	-0.035	-0.024	53.212	0.000	0.000	0.000	0.000	0.000	0.000
70	C	101	PHE	0	-0.019	-0.014	56.214	0.001	0.001	0.000	0.000	0.000	0.000
71	C	102	HIS	0	-0.051	-0.021	57.777	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	103	SER	0	-0.090	-0.056	59.641	0.000	0.000	0.000	0.000	0.000	0.000
73	C	104	MET	0	-0.049	-0.018	60.495	0.000	0.000	0.000	0.000	0.000	0.000
74	C	105	ALA	0	0.029	0.017	61.668	0.000	0.000	0.000	0.000	0.000	0.000
75	C	106	TYR	0	-0.027	-0.032	58.167	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	107	ASP	-1	-0.829	-0.874	59.544	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	108	ILE	0	0.058	0.036	54.144	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	109	THR	0	-0.059	-0.042	55.424	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	110	THR	0	-0.032	-0.049	57.667	0.000	0.000	0.000	0.000	0.000	0.000
80	C	111	GLY	0	-0.010	-0.014	58.603	0.000	0.000	0.000	0.000	0.000	0.000
81	C	112	ASP	-1	-0.883	-0.946	54.522	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	113	LYS	1	0.964	0.979	57.770	0.004	0.004	0.000	0.000	0.000	0.000
83	C	114	ASN	0	-0.010	0.024	61.000	0.000	0.000	0.000	0.000	0.000	0.000
84	C	115	PRO	0	-0.011	-0.011	60.045	0.000	0.000	0.000	0.000	0.000	0.000
85	C	116	SER	0	-0.047	-0.034	63.139	0.000	0.000	0.000	0.000	0.000	0.000
86	C	117	LYS	1	0.953	0.970	64.851	0.005	0.005	0.000	0.000	0.000	0.000
87	C	118	LEU	0	-0.003	0.004	67.596	0.000	0.000	0.000	0.000	0.000	0.000
88	C	119	VAL	0	-0.027	-0.020	70.062	0.000	0.000	0.000	0.000	0.000	0.000
89	C	120	ARG	1	0.943	0.963	72.879	0.006	0.006	0.000	0.000	0.000	0.000
90	C	121	LEU	0	-0.060	-0.038	72.182	0.000	0.000	0.000	0.000	0.000	0.000
91	C	122	GLU	-1	-0.740	-0.852	75.892	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	123	THR	0	-0.081	-0.058	79.535	0.000	0.000	0.000	0.000	0.000	0.000
93	C	124	HIS	0	0.018	0.049	83.079	0.000	0.000	0.000	0.000	0.000	0.000
94	C	125	GLU	-1	-0.804	-0.891	86.029	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	126	TRP	0	-0.060	-0.043	89.750	0.000	0.000	0.000	0.000	0.000	0.000
96	C	127	THR	0	0.004	-0.001	91.757	0.000	0.000	0.000	0.000	0.000	0.000
97	C	128	PRO	0	0.013	0.000	94.557	0.000	0.000	0.000	0.000	0.000	0.000
98	C	129	SER	0	-0.081	-0.039	97.744	0.000	0.000	0.000	0.000	0.000	0.000
99	C	130	TRP	0	0.075	0.040	90.675	0.000	0.000	0.000	0.000	0.000	0.000
100	C	131	ALA	0	0.002	-0.009	96.235	0.000	0.000	0.000	0.000	0.000	0.000
101	C	132	ARG	1	0.950	0.960	93.518	0.004	0.004	0.000	0.000	0.000	0.000
102	C	133	GLY	0	-0.053	-0.022	91.221	0.000	0.000	0.000	0.000	0.000	0.000
103	C	134	TYR	0	-0.011	0.000	90.282	0.000	0.000	0.000	0.000	0.000	0.000
104	C	135	GLN	0	0.029	0.000	83.435	0.000	0.000	0.000	0.000	0.000	0.000
105	C	136	ILE	0	-0.059	-0.024	86.877	0.000	0.000	0.000	0.000	0.000	0.000
106	C	137	THR	0	-0.034	-0.056	82.612	0.000	0.000	0.000	0.000	0.000	0.000
107	C	138	HIS	0	-0.013	0.004	78.773	0.000	0.000	0.000	0.000	0.000	0.000
108	C	139	VAL	0	0.022	0.005	75.425	0.000	0.000	0.000	0.000	0.000	0.000
109	C	140	GLU	-1	-0.817	-0.896	73.184	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	141	LEU	0	-0.036	0.024	70.450	0.000	0.000	0.000	0.000	0.000	0.000
111	C	142	PRO	0	0.055	0.017	66.298	0.000	0.000	0.000	0.000	0.000	0.000
112	C	143	LYS	1	0.872	0.915	67.817	0.010	0.010	0.000	0.000	0.000	0.000
113	C	144	VAL	0	0.054	0.043	68.822	0.000	0.000	0.000	0.000	0.000	0.000
114	C	145	PHE	0	0.003	-0.013	67.558	0.000	0.000	0.000	0.000	0.000	0.000
115	C	146	TRP	0	-0.019	-0.024	64.279	0.000	0.000	0.000	0.000	0.000	0.000
116	C	147	ASP	-1	-0.868	-0.928	67.824	-0.008	-0.008	0.000	0.000	0.000	0.000
117	C	148	HIS	0	0.030	0.041	70.589	0.000	0.000	0.000	0.000	0.000	0.000
118	C	149	GLN	0	-0.036	-0.042	67.172	0.000	0.000	0.000	0.000	0.000	0.000
119	C	150	ASP	-1	-0.905	-0.957	67.506	-0.008	-0.008	0.000	0.000	0.000	0.000
120	C	151	LYS	1	0.834	0.919	68.161	0.008	0.008	0.000	0.000	0.000	0.000
121	C	152	PRO	0	-0.009	-0.007	65.651	0.000	0.000	0.000	0.000	0.000	0.000
122	C	153	ALA	0	0.019	0.006	63.218	0.000	0.000	0.000	0.000	0.000	0.000
123	C	154	TYR	0	-0.024	0.002	62.936	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	155	GLY	0	-0.016	0.002	61.172	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	156	GLN	0	0.068	0.016	54.754	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	157	SER	0	-0.034	0.003	58.367	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	158	ARG	1	0.867	0.927	60.027	0.011	0.011	0.000	0.000	0.000	0.000
128	C	159	TYR	0	-0.013	-0.010	54.416	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	160	PHE	0	0.012	-0.014	51.993	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	161	ALA	0	-0.010	0.022	56.342	0.001	0.001	0.000	0.000	0.000	0.000
131	C	162	ALA	0	-0.007	0.014	56.533	0.000	0.000	0.000	0.000	0.000	0.000
132	C	163	VAL	0	0.012	0.002	58.344	0.000	0.000	0.000	0.000	0.000	0.000
133	C	164	ARG	1	0.836	0.928	59.365	0.011	0.011	0.000	0.000	0.000	0.000
134	C	165	CYS	0	-0.055	-0.031	61.042	0.000	0.000	0.000	0.000	0.000	0.000
135	C	166	GLY	0	-0.008	0.006	63.720	0.000	0.000	0.000	0.000	0.000	0.000
136	C	167	PHE	0	0.013	-0.031	66.652	0.000	0.000	0.000	0.000	0.000	0.000
137	C	168	HIS	0	0.027	0.012	69.862	0.000	0.000	0.000	0.000	0.000	0.000
138	C	169	PHE	0	-0.016	-0.018	72.431	0.000	0.000	0.000	0.000	0.000	0.000
139	C	170	GLN	0	-0.039	-0.039	75.585	0.000	0.000	0.000	0.000	0.000	0.000
140	C	171	VAL	0	-0.007	0.005	78.537	0.000	0.000	0.000	0.000	0.000	0.000
141	C	172	GLN	0	-0.043	-0.024	80.525	0.000	0.000	0.000	0.000	0.000	0.000
142	C	173	VAL	0	-0.010	-0.011	84.084	0.000	0.000	0.000	0.000	0.000	0.000
143	C	174	ASN	0	-0.005	-0.002	86.588	0.000	0.000	0.000	0.000	0.000	0.000
144	C	175	VAL	0	0.027	0.006	90.345	0.000	0.000	0.000	0.000	0.000	0.000
145	C	176	ASN	0	-0.036	-0.010	94.101	0.000	0.000	0.000	0.000	0.000	0.000
146	C	177	GLN	0	0.063	0.009	96.745	0.000	0.000	0.000	0.000	0.000	0.000
147	C	178	GLY	0	-0.034	0.001	98.817	0.000	0.000	0.000	0.000	0.000	0.000
148	C	179	THR	0	-0.023	-0.029	97.840	0.000	0.000	0.000	0.000	0.000	0.000
149	C	180	ALA	0	0.040	0.032	97.786	0.000	0.000	0.000	0.000	0.000	0.000
150	C	181	GLY	0	0.066	0.021	96.087	0.000	0.000	0.000	0.000	0.000	0.000
151	C	182	SER	0	-0.024	-0.026	92.543	0.000	0.000	0.000	0.000	0.000	0.000
152	C	183	ALA	0	0.018	0.023	88.624	0.000	0.000	0.000	0.000	0.000	0.000
153	C	184	LEU	0	-0.026	-0.017	85.623	0.000	0.000	0.000	0.000	0.000	0.000
154	C	185	VAL	0	0.028	0.029	81.193	0.000	0.000	0.000	0.000	0.000	0.000
155	C	186	VAL	0	0.018	0.002	81.173	0.000	0.000	0.000	0.000	0.000	0.000
156	C	187	TYR	0	-0.034	-0.031	71.858	0.000	0.000	0.000	0.000	0.000	0.000
157	C	188	GLU	-1	-0.706	-0.839	77.622	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	189	PRO	0	0.030	0.022	73.104	0.000	0.000	0.000	0.000	0.000	0.000
159	C	190	LYS	1	0.955	0.970	69.471	0.011	0.011	0.000	0.000	0.000	0.000
160	C	191	PRO	0	-0.027	-0.010	72.729	0.000	0.000	0.000	0.000	0.000	0.000
161	C	192	VAL	0	0.003	0.005	75.733	0.000	0.000	0.000	0.000	0.000	0.000
162	C	193	VAL	0	0.028	0.016	76.545	0.000	0.000	0.000	0.000	0.000	0.000
163	C	194	THR	0	-0.079	-0.048	75.966	0.000	0.000	0.000	0.000	0.000	0.000
164	C	195	TYR	0	-0.082	-0.051	77.062	0.000	0.000	0.000	0.000	0.000	0.000
165	C	196	ASP	-1	-0.763	-0.884	81.403	-0.007	-0.007	0.000	0.000	0.000	0.000
166	C	197	SER	0	0.003	-0.013	83.470	0.000	0.000	0.000	0.000	0.000	0.000
167	C	198	LYS	1	0.839	0.928	81.827	0.008	0.008	0.000	0.000	0.000	0.000
168	C	199	LEU	0	-0.039	-0.002	81.746	0.000	0.000	0.000	0.000	0.000	0.000
169	C	200	GLU	-1	-0.897	-0.940	86.404	-0.005	-0.005	0.000	0.000	0.000	0.000
170	C	201	PHE	0	0.054	0.025	88.074	0.000	0.000	0.000	0.000	0.000	0.000
171	C	202	GLY	0	-0.053	-0.037	89.472	0.000	0.000	0.000	0.000	0.000	0.000
172	C	203	ALA	0	0.018	0.009	87.742	0.000	0.000	0.000	0.000	0.000	0.000
173	C	204	PHE	0	-0.012	-0.005	83.858	0.000	0.000	0.000	0.000	0.000	0.000
174	C	205	THR	0	0.012	0.010	83.995	0.000	0.000	0.000	0.000	0.000	0.000
175	C	206	ASN	0	-0.074	-0.043	82.712	0.000	0.000	0.000	0.000	0.000	0.000
176	C	207	LEU	0	-0.036	-0.001	78.667	0.000	0.000	0.000	0.000	0.000	0.000
177	C	208	PRO	0	0.006	-0.006	75.988	0.000	0.000	0.000	0.000	0.000	0.000
178	C	209	HIS	0	-0.025	-0.017	79.155	0.000	0.000	0.000	0.000	0.000	0.000
179	C	210	VAL	0	0.029	0.002	81.669	0.000	0.000	0.000	0.000	0.000	0.000
180	C	211	LEU	0	-0.029	0.006	84.399	0.000	0.000	0.000	0.000	0.000	0.000
181	C	212	MET	0	-0.007	0.009	86.359	0.000	0.000	0.000	0.000	0.000	0.000
182	C	213	ASN	0	-0.042	-0.037	88.807	0.000	0.000	0.000	0.000	0.000	0.000
183	C	214	LEU	0	0.036	0.003	90.650	0.000	0.000	0.000	0.000	0.000	0.000
184	C	215	ALA	0	-0.040	-0.021	93.192	0.000	0.000	0.000	0.000	0.000	0.000
185	C	216	GLU	-1	-0.953	-0.966	92.686	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	217	THR	0	-0.043	-0.011	86.710	0.000	0.000	0.000	0.000	0.000	0.000
187	C	218	THR	0	0.006	0.000	87.564	0.000	0.000	0.000	0.000	0.000	0.000
188	C	219	GLN	0	-0.036	-0.033	79.535	0.000	0.000	0.000	0.000	0.000	0.000
189	C	220	ALA	0	-0.026	0.007	82.728	0.000	0.000	0.000	0.000	0.000	0.000
190	C	221	ASP	-1	-0.789	-0.887	77.773	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	222	LEU	0	-0.021	-0.008	76.805	0.000	0.000	0.000	0.000	0.000	0.000
192	C	223	CYS	0	-0.047	-0.011	72.196	0.000	0.000	0.000	0.000	0.000	0.000
193	C	224	ILE	0	-0.023	-0.008	71.368	0.000	0.000	0.000	0.000	0.000	0.000
194	C	225	PRO	0	0.022	0.026	67.697	0.000	0.000	0.000	0.000	0.000	0.000
195	C	226	TYR	0	-0.018	-0.030	63.709	0.000	0.000	0.000	0.000	0.000	0.000
196	C	227	VAL	0	-0.024	-0.013	66.629	0.000	0.000	0.000	0.000	0.000	0.000
197	C	228	ALA	0	0.006	-0.008	66.028	0.000	0.000	0.000	0.000	0.000	0.000
198	C	229	ASP	-1	-0.952	-0.960	67.235	-0.011	-0.011	0.000	0.000	0.000	0.000
199	C	230	THR	0	0.032	0.009	62.665	0.000	0.000	0.000	0.000	0.000	0.000
200	C	231	ASN	0	-0.009	-0.007	58.848	0.001	0.001	0.000	0.000	0.000	0.000
201	C	232	TYR	0	-0.022	-0.026	56.083	0.000	0.000	0.000	0.000	0.000	0.000
202	C	233	VAL	0	0.030	0.022	60.768	0.000	0.000	0.000	0.000	0.000	0.000
203	C	234	LYS	1	0.841	0.886	61.708	0.014	0.014	0.000	0.000	0.000	0.000
204	C	235	THR	0	-0.037	-0.040	60.054	0.001	0.001	0.000	0.000	0.000	0.000
205	C	236	ASP	-1	-0.847	-0.912	62.933	-0.013	-0.013	0.000	0.000	0.000	0.000
206	C	237	SER	0	-0.025	-0.033	65.986	0.000	0.000	0.000	0.000	0.000	0.000
207	C	238	SER	0	-0.057	-0.066	67.978	0.000	0.000	0.000	0.000	0.000	0.000
208	C	239	ASP	-1	-0.769	-0.832	67.568	-0.012	-0.012	0.000	0.000	0.000	0.000
209	C	240	LEU	0	0.034	0.016	66.272	0.000	0.000	0.000	0.000	0.000	0.000
210	C	241	GLY	0	0.003	0.002	69.730	0.000	0.000	0.000	0.000	0.000	0.000
211	C	242	GLN	0	-0.012	-0.011	73.204	0.000	0.000	0.000	0.000	0.000	0.000
212	C	243	LEU	0	-0.050	-0.006	75.538	0.000	0.000	0.000	0.000	0.000	0.000
213	C	244	LYS	1	0.816	0.909	77.839	0.007	0.007	0.000	0.000	0.000	0.000
214	C	245	VAL	0	0.002	-0.003	81.555	0.000	0.000	0.000	0.000	0.000	0.000
215	C	246	TYR	0	-0.036	-0.034	83.798	0.000	0.000	0.000	0.000	0.000	0.000
216	C	247	VAL	0	0.010	0.022	88.060	0.000	0.000	0.000	0.000	0.000	0.000
217	C	248	TRP	0	0.005	0.015	90.264	0.000	0.000	0.000	0.000	0.000	0.000
218	C	249	THR	0	-0.004	-0.007	92.663	0.000	0.000	0.000	0.000	0.000	0.000
219	C	250	PRO	0	-0.026	-0.016	95.799	0.000	0.000	0.000	0.000	0.000	0.000
220	C	251	LEU	0	0.010	0.015	93.969	0.000	0.000	0.000	0.000	0.000	0.000
221	C	252	SER	0	-0.038	-0.011	97.853	0.000	0.000	0.000	0.000	0.000	0.000
222	C	253	ILE	0	-0.005	-0.004	98.009	0.000	0.000	0.000	0.000	0.000	0.000
223	C	254	PRO	0	-0.034	-0.008	101.826	0.000	0.000	0.000	0.000	0.000	0.000
224	C	255	THR	0	-0.020	-0.012	104.693	0.000	0.000	0.000	0.000	0.000	0.000
225	C	256	GLY	0	0.017	0.004	106.023	0.000	0.000	0.000	0.000	0.000	0.000
226	C	257	SER	0	-0.022	-0.005	101.245	0.000	0.000	0.000	0.000	0.000	0.000
227	C	258	ALA	0	0.029	0.029	98.034	0.000	0.000	0.000	0.000	0.000	0.000
228	C	259	ASN	0	0.005	-0.021	98.636	0.000	0.000	0.000	0.000	0.000	0.000
229	C	260	GLN	0	-0.075	-0.040	94.100	0.000	0.000	0.000	0.000	0.000	0.000
230	C	261	VAL	0	-0.010	0.008	91.271	0.000	0.000	0.000	0.000	0.000	0.000
231	C	262	ASP	-1	-0.843	-0.908	87.425	-0.005	-0.005	0.000	0.000	0.000	0.000
232	C	263	VAL	0	-0.073	-0.053	84.563	0.000	0.000	0.000	0.000	0.000	0.000
233	C	264	THR	0	-0.001	0.007	80.841	0.000	0.000	0.000	0.000	0.000	0.000
234	C	265	ILE	0	-0.014	-0.004	77.320	0.000	0.000	0.000	0.000	0.000	0.000
235	C	266	LEU	0	0.021	0.017	76.151	0.000	0.000	0.000	0.000	0.000	0.000
236	C	267	GLY	0	0.019	-0.001	72.979	0.000	0.000	0.000	0.000	0.000	0.000
237	C	268	SER	0	-0.026	-0.003	68.879	0.000	0.000	0.000	0.000	0.000	0.000
238	C	269	LEU	0	-0.035	-0.014	64.652	0.000	0.000	0.000	0.000	0.000	0.000
239	C	270	LEU	0	-0.002	0.009	65.628	0.000	0.000	0.000	0.000	0.000	0.000
240	C	271	GLN	0	-0.022	-0.018	58.859	0.001	0.001	0.000	0.000	0.000	0.000
241	C	272	LEU	0	-0.014	0.001	60.183	0.000	0.000	0.000	0.000	0.000	0.000
242	C	273	ASP	-1	-0.784	-0.866	55.573	-0.012	-0.012	0.000	0.000	0.000	0.000
243	C	274	PHE	0	0.008	0.015	56.472	0.000	0.000	0.000	0.000	0.000	0.000
244	C	275	GLN	0	-0.019	-0.024	51.745	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	276	ASN	0	-0.016	-0.014	52.420	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	277	PRO	0	0.068	0.045	49.206	0.001	0.001	0.000	0.000	0.000	0.000
247	C	278	ARG	1	0.761	0.880	52.415	0.015	0.015	0.000	0.000	0.000	0.000
248	C	279	VAL	0	0.009	0.003	53.756	0.000	0.000	0.000	0.000	0.000	0.000
249	C	280	PHE	0	0.014	-0.003	55.436	0.001	0.001	0.000	0.000	0.000	0.000
250	C	281	ALA	0	-0.024	-0.008	58.202	0.000	0.000	0.000	0.000	0.000	0.000
251	C	282	GLN	0	0.014	0.018	57.409	0.000	0.000	0.000	0.000	0.000	0.000
252	C	283	ASP	-1	-0.847	-0.908	60.098	-0.015	-0.015	0.000	0.000	0.000	0.000
253	C	284	VAL	0	0.009	0.005	56.582	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	285	ASN	0	-0.038	-0.023	59.601	0.001	0.001	0.000	0.000	0.000	0.000
255	C	286	ILE	0	0.014	0.025	57.112	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	287	TYR	0	-0.099	-0.065	59.249	0.000	0.000	0.000	0.000	0.000	0.000
257	C	288	ASP	-1	-0.938	-0.958	59.372	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:32:VAL)