FMO DATABASE

FMODB ID: NNNLQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2663377.107636
FMO2-HF: Nuclear repulsion	2564225.15363
FMO2-HF: Total energy	-99151.954006
FMO2-MP2: Total energy	-99443.133852

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.
-1.928	1.068	-0.013	-1.37	-1.614	0

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 : -0.012 / q_NPA : -0.012

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	-0.041	-0.021	3.746	-2.004	0.110	-0.028	-1.050	-1.036	0.002
4	C	35	GLU	-1	-0.833	-0.900	3.654	1.080	1.810	0.016	-0.303	-0.443	-0.002
5	C	36	ILE	0	-0.018	-0.015	4.810	-0.305	-0.153	-0.001	-0.017	-0.135	0.000
6	C	37	GLY	0	0.009	-0.004	7.501	-0.200	-0.200	0.000	0.000	0.000	0.000
7	C	38	GLY	0	0.060	0.033	10.690	-0.077	-0.077	0.000	0.000	0.000	0.000
8	C	39	ASN	0	0.038	0.019	10.467	-0.212	-0.212	0.000	0.000	0.000	0.000
9	C	40	LEU	0	-0.011	0.007	7.853	-0.004	-0.004	0.000	0.000	0.000	0.000
10	C	41	LEU	0	-0.055	-0.025	12.127	-0.104	-0.104	0.000	0.000	0.000	0.000
11	C	42	THR	0	-0.024	-0.050	15.104	-0.059	-0.059	0.000	0.000	0.000	0.000
12	C	43	LYS	1	0.774	0.868	14.312	-0.356	-0.356	0.000	0.000	0.000	0.000
13	C	44	VAL	0	0.057	0.032	15.079	-0.038	-0.038	0.000	0.000	0.000	0.000
14	C	45	ALA	0	-0.009	0.000	17.560	-0.031	-0.031	0.000	0.000	0.000	0.000
15	C	46	ASP	-1	-0.891	-0.938	19.464	0.229	0.229	0.000	0.000	0.000	0.000
16	C	47	ASP	-1	-0.885	-0.924	17.563	0.308	0.308	0.000	0.000	0.000	0.000
17	C	48	ALA	0	-0.077	-0.031	21.173	-0.020	-0.020	0.000	0.000	0.000	0.000
18	C	49	SER	0	-0.033	0.002	23.635	-0.018	-0.018	0.000	0.000	0.000	0.000
19	C	50	ASN	0	0.020	0.000	25.936	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	51	ILE	0	0.031	0.006	29.680	0.004	0.004	0.000	0.000	0.000	0.000
21	C	52	LEU	0	-0.064	-0.033	31.573	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	53	GLY	0	-0.008	0.015	28.081	0.000	0.000	0.000	0.000	0.000	0.000
23	C	54	PRO	0	0.010	-0.017	23.066	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	55	ASN	0	-0.019	0.001	24.875	-0.013	-0.013	0.000	0.000	0.000	0.000
25	C	56	CYS	0	-0.048	-0.039	20.528	-0.007	-0.007	0.000	0.000	0.000	0.000
26	C	57	PHE	0	0.030	0.025	18.803	0.018	0.018	0.000	0.000	0.000	0.000
27	C	58	ALA	0	0.004	0.009	15.615	-0.028	-0.028	0.000	0.000	0.000	0.000
28	C	59	THR	0	-0.015	-0.001	15.085	0.067	0.067	0.000	0.000	0.000	0.000
29	C	60	THR	0	-0.042	-0.010	10.000	-0.079	-0.079	0.000	0.000	0.000	0.000
30	C	61	ALA	0	0.016	-0.006	12.490	0.053	0.053	0.000	0.000	0.000	0.000
31	C	62	GLU	-1	-0.946	-0.964	12.426	-0.107	-0.107	0.000	0.000	0.000	0.000
32	C	63	PRO	0	0.007	0.000	14.315	0.016	0.016	0.000	0.000	0.000	0.000
33	C	64	GLU	-1	-0.914	-0.961	17.534	0.008	0.008	0.000	0.000	0.000	0.000
34	C	65	ASN	0	-0.053	-0.021	20.766	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	66	LYS	1	0.919	0.964	16.736	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	67	ASN	0	0.008	0.002	16.890	0.012	0.012	0.000	0.000	0.000	0.000
37	C	68	VAL	0	-0.016	-0.006	18.795	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	69	VAL	0	0.015	-0.003	21.448	0.001	0.001	0.000	0.000	0.000	0.000
39	C	70	GLN	0	-0.031	-0.004	24.827	0.005	0.005	0.000	0.000	0.000	0.000
40	C	71	ALA	0	0.006	-0.003	28.074	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	72	THR	0	-0.014	-0.010	31.182	0.003	0.003	0.000	0.000	0.000	0.000
42	C	73	THR	0	-0.042	-0.014	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	74	THR	0	0.011	0.016	37.762	0.003	0.003	0.000	0.000	0.000	0.000
44	C	75	VAL	0	0.040	-0.002	41.334	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	76	ASN	0	-0.014	0.005	43.546	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	77	THR	0	0.026	0.016	41.205	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	78	THR	0	-0.003	-0.010	35.891	0.001	0.001	0.000	0.000	0.000	0.000
48	C	79	ASN	0	-0.018	-0.004	34.167	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	80	LEU	0	0.006	-0.001	30.874	0.000	0.000	0.000	0.000	0.000	0.000
50	C	81	THR	0	-0.007	-0.010	28.879	0.001	0.001	0.000	0.000	0.000	0.000
51	C	82	GLN	0	0.019	-0.003	25.104	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	83	HIS	0	0.018	0.023	24.651	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	84	PRO	0	-0.031	-0.008	25.071	0.006	0.006	0.000	0.000	0.000	0.000
54	C	85	SER	0	0.016	0.008	26.399	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	86	ALA	0	0.014	-0.001	27.302	0.001	0.001	0.000	0.000	0.000	0.000
56	C	87	PRO	0	0.003	0.008	28.820	0.001	0.001	0.000	0.000	0.000	0.000
57	C	88	THR	0	0.016	0.012	32.361	0.004	0.004	0.000	0.000	0.000	0.000
58	C	89	MET	0	-0.016	-0.019	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	90	PRO	0	-0.007	0.002	38.177	0.002	0.002	0.000	0.000	0.000	0.000
60	C	91	PHE	0	0.043	0.011	39.815	0.001	0.001	0.000	0.000	0.000	0.000
61	C	92	SER	0	-0.051	-0.015	40.087	0.000	0.000	0.000	0.000	0.000	0.000
62	C	93	PRO	0	-0.044	-0.013	39.838	0.000	0.000	0.000	0.000	0.000	0.000
63	C	94	ASP	-1	-0.799	-0.877	42.592	0.006	0.006	0.000	0.000	0.000	0.000
64	C	95	PHE	0	-0.045	-0.042	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	96	SER	0	-0.048	-0.037	44.605	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	97	ASN	0	-0.089	-0.049	47.299	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	98	VAL	0	0.055	0.039	49.494	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	99	ASP	-1	-0.816	-0.912	52.535	0.002	0.002	0.000	0.000	0.000	0.000
69	C	100	ASN	0	-0.037	-0.022	53.348	0.000	0.000	0.000	0.000	0.000	0.000
70	C	101	PHE	0	-0.012	-0.007	56.223	0.001	0.001	0.000	0.000	0.000	0.000
71	C	102	HIS	0	-0.023	-0.005	57.630	0.000	0.000	0.000	0.000	0.000	0.000
72	C	103	SER	0	-0.100	-0.049	59.695	0.000	0.000	0.000	0.000	0.000	0.000
73	C	104	MET	0	-0.044	-0.015	60.488	0.000	0.000	0.000	0.000	0.000	0.000
74	C	105	ALA	0	0.026	0.016	61.670	0.000	0.000	0.000	0.000	0.000	0.000
75	C	106	TYR	0	-0.036	-0.037	59.040	0.000	0.000	0.000	0.000	0.000	0.000
76	C	107	ASP	-1	-0.821	-0.893	59.362	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	108	ILE	0	0.066	0.060	54.064	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	109	THR	0	-0.070	-0.031	55.452	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	110	THR	0	-0.038	-0.062	57.656	0.000	0.000	0.000	0.000	0.000	0.000
80	C	111	GLY	0	-0.015	-0.017	58.595	0.000	0.000	0.000	0.000	0.000	0.000
81	C	112	ASP	-1	-0.886	-0.944	54.465	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	113	LYS	1	0.987	0.985	57.756	0.004	0.004	0.000	0.000	0.000	0.000
83	C	114	ASN	0	-0.015	0.030	60.983	0.000	0.000	0.000	0.000	0.000	0.000
84	C	115	PRO	0	-0.020	-0.017	60.109	0.000	0.000	0.000	0.000	0.000	0.000
85	C	116	SER	0	-0.047	-0.040	63.126	0.000	0.000	0.000	0.000	0.000	0.000
86	C	117	LYS	1	0.957	0.971	64.855	0.005	0.005	0.000	0.000	0.000	0.000
87	C	118	LEU	0	-0.017	0.004	67.579	0.000	0.000	0.000	0.000	0.000	0.000
88	C	119	VAL	0	-0.043	-0.029	70.069	0.000	0.000	0.000	0.000	0.000	0.000
89	C	120	ARG	1	0.961	0.974	72.909	0.006	0.006	0.000	0.000	0.000	0.000
90	C	121	LEU	0	-0.083	-0.049	72.249	0.000	0.000	0.000	0.000	0.000	0.000
91	C	122	GLU	-1	-0.776	-0.878	75.942	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	123	THR	0	-0.086	-0.062	79.584	0.000	0.000	0.000	0.000	0.000	0.000
93	C	124	HIS	0	0.025	0.044	83.128	0.000	0.000	0.000	0.000	0.000	0.000
94	C	125	GLU	-1	-0.845	-0.925	86.077	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	126	TRP	0	-0.061	-0.042	89.799	0.000	0.000	0.000	0.000	0.000	0.000
96	C	127	THR	0	-0.001	-0.003	91.806	0.000	0.000	0.000	0.000	0.000	0.000
97	C	128	PRO	0	0.018	0.006	94.605	0.000	0.000	0.000	0.000	0.000	0.000
98	C	129	SER	0	-0.086	-0.047	97.793	0.000	0.000	0.000	0.000	0.000	0.000
99	C	130	TRP	0	0.091	0.052	90.714	0.000	0.000	0.000	0.000	0.000	0.000
100	C	131	ALA	0	-0.002	-0.015	96.284	0.000	0.000	0.000	0.000	0.000	0.000
101	C	132	ARG	1	0.957	0.964	93.449	0.005	0.005	0.000	0.000	0.000	0.000
102	C	133	GLY	0	-0.040	-0.027	91.257	0.000	0.000	0.000	0.000	0.000	0.000
103	C	134	TYR	0	-0.017	-0.001	90.329	0.000	0.000	0.000	0.000	0.000	0.000
104	C	135	GLN	0	0.026	-0.002	83.226	0.000	0.000	0.000	0.000	0.000	0.000
105	C	136	ILE	0	-0.066	-0.026	86.985	0.000	0.000	0.000	0.000	0.000	0.000
106	C	137	THR	0	0.001	-0.013	82.930	0.000	0.000	0.000	0.000	0.000	0.000
107	C	138	HIS	0	-0.010	0.005	78.952	0.000	0.000	0.000	0.000	0.000	0.000
108	C	139	VAL	0	0.031	0.015	75.094	0.000	0.000	0.000	0.000	0.000	0.000
109	C	140	GLU	-1	-0.856	-0.934	73.191	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	141	LEU	0	-0.028	0.027	70.725	0.000	0.000	0.000	0.000	0.000	0.000
111	C	142	PRO	0	0.039	0.008	66.391	0.000	0.000	0.000	0.000	0.000	0.000
112	C	143	LYS	1	0.940	0.941	67.888	0.011	0.011	0.000	0.000	0.000	0.000
113	C	144	VAL	0	0.051	0.050	68.867	0.000	0.000	0.000	0.000	0.000	0.000
114	C	145	PHE	0	-0.015	-0.023	67.683	0.000	0.000	0.000	0.000	0.000	0.000
115	C	146	TRP	0	-0.013	0.003	64.164	0.000	0.000	0.000	0.000	0.000	0.000
116	C	147	ASP	-1	-0.953	-0.984	67.870	-0.008	-0.008	0.000	0.000	0.000	0.000
117	C	148	HIS	0	0.059	0.055	70.598	0.000	0.000	0.000	0.000	0.000	0.000
118	C	149	GLN	0	-0.026	-0.046	67.297	0.000	0.000	0.000	0.000	0.000	0.000
119	C	150	ASP	-1	-0.945	-0.967	67.551	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	151	LYS	1	0.903	0.970	68.167	0.008	0.008	0.000	0.000	0.000	0.000
121	C	152	PRO	0	0.003	-0.005	65.686	0.000	0.000	0.000	0.000	0.000	0.000
122	C	153	ALA	0	0.018	0.002	63.265	0.000	0.000	0.000	0.000	0.000	0.000
123	C	154	TYR	0	0.000	0.015	62.983	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	155	GLY	0	-0.027	0.000	61.220	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	156	GLN	0	0.074	0.021	54.626	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	157	SER	0	-0.048	-0.003	58.412	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	158	ARG	1	0.950	0.973	60.030	0.011	0.011	0.000	0.000	0.000	0.000
128	C	159	TYR	0	-0.005	-0.006	54.433	0.000	0.000	0.000	0.000	0.000	0.000
129	C	160	PHE	0	0.027	-0.007	52.008	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	161	ALA	0	-0.010	0.015	56.384	0.001	0.001	0.000	0.000	0.000	0.000
131	C	162	ALA	0	-0.011	0.009	56.654	0.000	0.000	0.000	0.000	0.000	0.000
132	C	163	VAL	0	0.004	-0.005	58.390	0.000	0.000	0.000	0.000	0.000	0.000
133	C	164	ARG	1	0.875	0.958	59.433	0.011	0.011	0.000	0.000	0.000	0.000
134	C	165	CYS	0	-0.042	-0.030	61.094	0.000	0.000	0.000	0.000	0.000	0.000
135	C	166	GLY	0	-0.017	0.003	63.772	0.000	0.000	0.000	0.000	0.000	0.000
136	C	167	PHE	0	-0.008	-0.038	66.706	0.000	0.000	0.000	0.000	0.000	0.000
137	C	168	HIS	0	0.036	0.006	69.916	0.000	0.000	0.000	0.000	0.000	0.000
138	C	169	PHE	0	-0.021	-0.018	72.486	0.000	0.000	0.000	0.000	0.000	0.000
139	C	170	GLN	0	0.009	-0.007	75.640	0.000	0.000	0.000	0.000	0.000	0.000
140	C	171	VAL	0	-0.026	0.001	78.570	0.000	0.000	0.000	0.000	0.000	0.000
141	C	172	GLN	0	-0.042	-0.018	80.354	0.000	0.000	0.000	0.000	0.000	0.000
142	C	173	VAL	0	-0.006	-0.007	84.112	0.000	0.000	0.000	0.000	0.000	0.000
143	C	174	ASN	0	0.002	0.001	86.716	0.000	0.000	0.000	0.000	0.000	0.000
144	C	175	VAL	0	0.034	0.010	90.331	0.000	0.000	0.000	0.000	0.000	0.000
145	C	176	ASN	0	-0.034	-0.010	94.097	0.000	0.000	0.000	0.000	0.000	0.000
146	C	177	GLN	0	0.069	0.006	96.982	0.000	0.000	0.000	0.000	0.000	0.000
147	C	178	GLY	0	-0.042	-0.004	98.796	0.000	0.000	0.000	0.000	0.000	0.000
148	C	179	THR	0	-0.012	-0.011	98.253	0.000	0.000	0.000	0.000	0.000	0.000
149	C	180	ALA	0	0.042	0.033	97.872	0.000	0.000	0.000	0.000	0.000	0.000
150	C	181	GLY	0	0.068	0.017	96.162	0.000	0.000	0.000	0.000	0.000	0.000
151	C	182	SER	0	-0.017	-0.041	92.653	0.000	0.000	0.000	0.000	0.000	0.000
152	C	183	ALA	0	0.027	0.025	88.636	0.000	0.000	0.000	0.000	0.000	0.000
153	C	184	LEU	0	-0.030	-0.015	85.553	0.000	0.000	0.000	0.000	0.000	0.000
154	C	185	VAL	0	0.024	0.029	81.251	0.000	0.000	0.000	0.000	0.000	0.000
155	C	186	VAL	0	0.021	0.000	81.014	0.000	0.000	0.000	0.000	0.000	0.000
156	C	187	TYR	0	-0.037	-0.029	71.852	0.000	0.000	0.000	0.000	0.000	0.000
157	C	188	GLU	-1	-0.740	-0.900	77.694	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	189	PRO	0	0.031	0.024	73.147	0.000	0.000	0.000	0.000	0.000	0.000
159	C	190	LYS	1	0.978	0.997	69.925	0.012	0.012	0.000	0.000	0.000	0.000
160	C	191	PRO	0	-0.031	-0.007	72.798	0.000	0.000	0.000	0.000	0.000	0.000
161	C	192	VAL	0	0.018	0.008	75.777	0.000	0.000	0.000	0.000	0.000	0.000
162	C	193	VAL	0	0.025	0.014	76.484	0.000	0.000	0.000	0.000	0.000	0.000
163	C	194	THR	0	-0.089	-0.057	76.027	0.000	0.000	0.000	0.000	0.000	0.000
164	C	195	TYR	0	-0.078	-0.050	76.659	0.000	0.000	0.000	0.000	0.000	0.000
165	C	196	ASP	-1	-0.798	-0.897	81.445	-0.007	-0.007	0.000	0.000	0.000	0.000
166	C	197	SER	0	-0.004	-0.017	83.514	0.000	0.000	0.000	0.000	0.000	0.000
167	C	198	LYS	1	0.827	0.923	81.986	0.009	0.009	0.000	0.000	0.000	0.000
168	C	199	LEU	0	-0.033	0.003	81.811	0.000	0.000	0.000	0.000	0.000	0.000
169	C	200	GLU	-1	-0.910	-0.942	86.450	-0.006	-0.006	0.000	0.000	0.000	0.000
170	C	201	PHE	0	0.042	0.017	87.980	0.000	0.000	0.000	0.000	0.000	0.000
171	C	202	GLY	0	-0.051	-0.035	89.533	0.000	0.000	0.000	0.000	0.000	0.000
172	C	203	ALA	0	0.026	0.015	87.679	0.000	0.000	0.000	0.000	0.000	0.000
173	C	204	PHE	0	0.012	0.000	83.952	0.000	0.000	0.000	0.000	0.000	0.000
174	C	205	THR	0	0.013	0.010	84.046	0.000	0.000	0.000	0.000	0.000	0.000
175	C	206	ASN	0	-0.087	-0.040	82.771	0.000	0.000	0.000	0.000	0.000	0.000
176	C	207	LEU	0	-0.039	-0.003	78.621	0.000	0.000	0.000	0.000	0.000	0.000
177	C	208	PRO	0	0.003	-0.006	76.053	0.000	0.000	0.000	0.000	0.000	0.000
178	C	209	HIS	0	-0.022	-0.015	79.209	0.000	0.000	0.000	0.000	0.000	0.000
179	C	210	VAL	0	0.031	0.001	81.778	0.000	0.000	0.000	0.000	0.000	0.000
180	C	211	LEU	0	-0.033	0.003	84.454	0.000	0.000	0.000	0.000	0.000	0.000
181	C	212	MET	0	-0.001	0.007	86.405	0.000	0.000	0.000	0.000	0.000	0.000
182	C	213	ASN	0	-0.037	-0.036	88.863	0.000	0.000	0.000	0.000	0.000	0.000
183	C	214	LEU	0	0.048	0.017	91.076	0.000	0.000	0.000	0.000	0.000	0.000
184	C	215	ALA	0	-0.045	-0.027	93.237	0.000	0.000	0.000	0.000	0.000	0.000
185	C	216	GLU	-1	-0.956	-0.957	92.547	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	217	THR	0	-0.055	-0.018	86.703	0.000	0.000	0.000	0.000	0.000	0.000
187	C	218	THR	0	-0.010	-0.008	87.197	0.000	0.000	0.000	0.000	0.000	0.000
188	C	219	GLN	0	0.004	-0.015	79.770	0.000	0.000	0.000	0.000	0.000	0.000
189	C	220	ALA	0	-0.021	0.010	82.719	0.000	0.000	0.000	0.000	0.000	0.000
190	C	221	ASP	-1	-0.867	-0.939	77.878	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	222	LEU	0	-0.026	-0.016	76.943	0.000	0.000	0.000	0.000	0.000	0.000
192	C	223	CYS	0	-0.031	-0.001	72.244	0.000	0.000	0.000	0.000	0.000	0.000
193	C	224	ILE	0	-0.013	-0.003	71.373	0.000	0.000	0.000	0.000	0.000	0.000
194	C	225	PRO	0	0.013	0.019	67.789	0.000	0.000	0.000	0.000	0.000	0.000
195	C	226	TYR	0	-0.005	-0.035	63.557	0.000	0.000	0.000	0.000	0.000	0.000
196	C	227	VAL	0	-0.047	-0.014	66.681	0.000	0.000	0.000	0.000	0.000	0.000
197	C	228	ALA	0	0.008	-0.012	66.098	0.000	0.000	0.000	0.000	0.000	0.000
198	C	229	ASP	-1	-0.946	-0.959	67.283	-0.012	-0.012	0.000	0.000	0.000	0.000
199	C	230	THR	0	0.034	0.015	62.725	0.000	0.000	0.000	0.000	0.000	0.000
200	C	231	ASN	0	-0.029	-0.009	58.973	0.001	0.001	0.000	0.000	0.000	0.000
201	C	232	TYR	0	-0.019	-0.019	55.948	0.000	0.000	0.000	0.000	0.000	0.000
202	C	233	VAL	0	0.043	0.018	60.814	0.000	0.000	0.000	0.000	0.000	0.000
203	C	234	LYS	1	0.886	0.940	61.759	0.014	0.014	0.000	0.000	0.000	0.000
204	C	235	THR	0	-0.012	0.000	60.096	0.001	0.001	0.000	0.000	0.000	0.000
205	C	236	ASP	-1	-0.889	-0.953	62.976	-0.013	-0.013	0.000	0.000	0.000	0.000
206	C	237	SER	0	-0.071	-0.066	65.895	0.000	0.000	0.000	0.000	0.000	0.000
207	C	238	SER	0	-0.086	-0.067	68.020	0.000	0.000	0.000	0.000	0.000	0.000
208	C	239	ASP	-1	-0.774	-0.880	67.430	-0.012	-0.012	0.000	0.000	0.000	0.000
209	C	240	LEU	0	0.031	0.009	66.258	0.000	0.000	0.000	0.000	0.000	0.000
210	C	241	GLY	0	0.008	0.001	69.777	0.000	0.000	0.000	0.000	0.000	0.000
211	C	242	GLN	0	0.002	-0.011	73.250	0.000	0.000	0.000	0.000	0.000	0.000
212	C	243	LEU	0	-0.035	-0.001	75.585	0.000	0.000	0.000	0.000	0.000	0.000
213	C	244	LYS	1	0.852	0.951	77.889	0.007	0.007	0.000	0.000	0.000	0.000
214	C	245	VAL	0	0.012	0.005	81.604	0.000	0.000	0.000	0.000	0.000	0.000
215	C	246	TYR	0	-0.002	-0.003	83.813	0.000	0.000	0.000	0.000	0.000	0.000
216	C	247	VAL	0	-0.003	0.014	88.110	0.000	0.000	0.000	0.000	0.000	0.000
217	C	248	TRP	0	-0.003	0.021	90.177	0.000	0.000	0.000	0.000	0.000	0.000
218	C	249	THR	0	-0.022	-0.008	92.714	0.000	0.000	0.000	0.000	0.000	0.000
219	C	250	PRO	0	-0.023	-0.007	95.851	0.000	0.000	0.000	0.000	0.000	0.000
220	C	251	LEU	0	0.021	0.015	93.960	0.000	0.000	0.000	0.000	0.000	0.000
221	C	252	SER	0	-0.031	-0.010	97.905	0.000	0.000	0.000	0.000	0.000	0.000
222	C	253	ILE	0	-0.008	-0.001	98.147	0.000	0.000	0.000	0.000	0.000	0.000
223	C	254	PRO	0	-0.042	-0.013	101.879	0.000	0.000	0.000	0.000	0.000	0.000
224	C	255	THR	0	-0.013	-0.011	104.746	0.000	0.000	0.000	0.000	0.000	0.000
225	C	256	GLY	0	0.021	0.007	106.075	0.000	0.000	0.000	0.000	0.000	0.000
226	C	257	SER	0	-0.064	-0.021	101.273	0.000	0.000	0.000	0.000	0.000	0.000
227	C	258	ALA	0	0.048	0.031	98.059	0.000	0.000	0.000	0.000	0.000	0.000
228	C	259	ASN	0	0.007	-0.023	98.817	0.000	0.000	0.000	0.000	0.000	0.000
229	C	260	GLN	0	-0.044	-0.012	94.112	0.000	0.000	0.000	0.000	0.000	0.000
230	C	261	VAL	0	0.003	0.020	91.199	0.000	0.000	0.000	0.000	0.000	0.000
231	C	262	ASP	-1	-0.843	-0.911	87.583	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	263	VAL	0	-0.061	-0.046	84.618	0.000	0.000	0.000	0.000	0.000	0.000
233	C	264	THR	0	-0.018	-0.010	80.718	0.000	0.000	0.000	0.000	0.000	0.000
234	C	265	ILE	0	-0.015	-0.003	77.348	0.000	0.000	0.000	0.000	0.000	0.000
235	C	266	LEU	0	0.001	0.008	76.093	0.000	0.000	0.000	0.000	0.000	0.000
236	C	267	GLY	0	0.030	-0.001	73.022	0.000	0.000	0.000	0.000	0.000	0.000
237	C	268	SER	0	-0.023	0.002	68.952	0.000	0.000	0.000	0.000	0.000	0.000
238	C	269	LEU	0	-0.028	-0.013	64.381	0.000	0.000	0.000	0.000	0.000	0.000
239	C	270	LEU	0	-0.014	0.003	65.643	0.000	0.000	0.000	0.000	0.000	0.000
240	C	271	GLN	0	-0.011	-0.008	59.075	0.001	0.001	0.000	0.000	0.000	0.000
241	C	272	LEU	0	-0.015	0.002	60.133	0.000	0.000	0.000	0.000	0.000	0.000
242	C	273	ASP	-1	-0.801	-0.905	55.637	-0.013	-0.013	0.000	0.000	0.000	0.000
243	C	274	PHE	0	0.012	0.017	56.373	0.000	0.000	0.000	0.000	0.000	0.000
244	C	275	GLN	0	-0.008	-0.011	51.942	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	276	ASN	0	-0.033	-0.017	52.465	0.000	0.000	0.000	0.000	0.000	0.000
246	C	277	PRO	0	0.056	0.037	49.347	0.001	0.001	0.000	0.000	0.000	0.000
247	C	278	ARG	1	0.751	0.871	52.457	0.014	0.014	0.000	0.000	0.000	0.000
248	C	279	VAL	0	0.023	0.014	53.920	0.000	0.000	0.000	0.000	0.000	0.000
249	C	280	PHE	0	0.004	-0.007	55.471	0.001	0.001	0.000	0.000	0.000	0.000
250	C	281	ALA	0	-0.026	-0.020	58.239	0.000	0.000	0.000	0.000	0.000	0.000
251	C	282	GLN	0	-0.002	0.010	57.658	0.000	0.000	0.000	0.000	0.000	0.000
252	C	283	ASP	-1	-0.914	-0.962	60.135	-0.015	-0.015	0.000	0.000	0.000	0.000
253	C	284	VAL	0	0.021	0.013	56.573	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	285	ASN	0	-0.040	-0.033	59.652	0.001	0.001	0.000	0.000	0.000	0.000
255	C	286	ILE	0	-0.003	0.018	57.402	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	287	TYR	0	-0.063	-0.014	59.288	0.000	0.000	0.000	0.000	0.000	0.000
257	C	288	ASP	-1	-0.943	-0.960	59.594	-0.019	-0.019	0.000	0.000	0.000	0.000

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