FMO DATABASE

FMODB ID: Z6Q2N

Calculation Name: 2QJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q98AA0

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4481413.001245
FMO2-HF: Nuclear repulsion	4360912.216855
FMO2-HF: Total energy	-120500.784391
FMO2-MP2: Total energy	-120851.204053

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-1.265	1.737	1.109	-1.86	-2.252	0.005

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.009

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	4	ALA	0	0.030	0.022	3.850	0.491	2.690	-0.015	-1.165	-1.019	0.003
4	A	5	PRO	0	0.019	0.014	6.402	-0.262	-0.262	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.076	-0.052	8.740	-0.102	-0.102	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.044	0.023	12.251	0.062	0.062	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.010	-0.013	14.181	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.023	-0.011	16.178	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.843	-0.915	18.937	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.001	-0.021	20.713	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.897	-0.947	23.172	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.045	-0.008	24.184	0.002	0.002	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.047	-0.022	26.626	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.018	-0.019	30.097	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.012	-0.012	29.592	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.017	0.018	24.367	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.068	-0.044	24.284	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.031	0.018	20.292	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.017	-0.018	16.430	0.011	0.011	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.016	0.022	13.820	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.000	0.000	9.272	0.055	0.055	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.010	-0.006	10.252	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.002	-0.001	4.709	-0.085	-0.022	-0.001	-0.003	-0.059	0.000
24	A	25	LYS	1	0.985	0.998	2.308	-2.114	-1.374	1.125	-0.692	-1.174	0.002
25	A	26	GLY	0	-0.004	-0.018	5.561	0.358	0.358	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.039	-0.020	7.634	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.759	-0.872	10.375	0.424	0.424	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.050	-0.021	11.241	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.904	-0.952	9.753	0.728	0.728	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.007	0.002	8.177	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.021	-0.007	9.791	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.000	-0.001	12.525	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.011	-0.004	15.051	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.001	-0.006	17.774	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.026	0.000	19.147	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.020	0.001	21.881	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.040	0.007	24.374	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.070	-0.006	26.310	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.044	0.020	27.894	0.010	0.010	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.836	0.914	30.494	0.037	0.037	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.028	0.018	32.768	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.876	-0.928	33.161	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.021	-0.032	34.634	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.009	-0.008	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.070	0.052	28.362	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.054	-0.031	29.525	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.017	0.025	22.910	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.017	-0.014	26.813	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.017	-0.024	23.338	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.060	0.038	25.562	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.027	0.011	24.938	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.038	0.009	23.592	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.089	-0.059	24.265	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.026	0.008	26.701	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.006	-0.012	27.185	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.818	-0.915	30.150	0.044	0.044	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.037	0.007	29.154	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.000	0.003	31.914	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.051	0.032	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.013	-0.007	27.673	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.020	-0.006	29.596	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.017	0.009	32.827	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.029	0.013	28.688	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.877	0.926	26.283	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.813	0.905	31.180	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.012	0.011	32.216	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.003	0.006	28.332	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.931	0.963	31.361	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.004	0.003	34.441	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.009	-0.006	32.126	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.016	0.007	32.945	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.882	-0.923	35.380	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.016	-0.010	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.035	-0.033	32.145	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.751	0.863	37.217	0.021	0.021	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.043	-0.013	36.830	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.088	0.062	33.458	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.882	0.947	25.148	0.076	0.076	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.006	0.006	29.411	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.002	0.004	22.649	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.031	-0.027	25.484	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.022	0.013	20.366	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.031	-0.023	23.496	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.815	-0.921	23.141	0.056	0.056	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.002	0.005	20.291	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.013	-0.015	19.253	0.032	0.032	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.021	0.006	18.331	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.044	0.018	16.273	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.012	0.012	20.570	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.033	-0.022	23.639	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.072	-0.038	22.328	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.018	0.027	24.200	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.011	0.010	26.043	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.054	-0.016	25.799	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.882	0.945	27.386	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.030	-0.014	24.153	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.038	0.019	18.099	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.005	0.015	21.006	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.025	-0.001	15.767	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.723	-0.839	17.192	0.269	0.269	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.017	0.023	19.286	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.762	0.894	17.187	-0.286	-0.286	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.025	0.003	22.012	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.027	-0.002	18.129	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.050	0.025	21.034	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	ARG	1	1.027	1.015	23.489	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.054	-0.025	18.300	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.021	0.010	19.499	0.019	0.019	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.003	-0.006	17.941	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.004	-0.009	15.811	0.020	0.020	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.894	0.948	12.506	-0.416	-0.416	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.004	0.002	7.468	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.928	-0.964	7.806	0.830	0.830	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.020	0.000	9.077	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.032	-0.030	11.169	0.089	0.089	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.010	-0.020	12.529	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.016	-0.052	13.571	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.858	-0.933	13.933	0.294	0.294	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.833	0.929	7.917	-0.744	-0.744	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.002	-0.002	11.775	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.017	0.008	14.410	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.798	-0.894	10.878	0.391	0.391	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.002	0.001	12.022	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.014	0.000	13.385	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.011	-0.034	16.454	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.840	0.923	8.352	-0.344	-0.344	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.054	-0.005	12.679	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.038	-0.014	16.703	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.001	-0.004	20.017	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.045	-0.024	18.669	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.014	0.006	21.395	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.047	-0.021	24.009	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.849	-0.923	26.613	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.079	-0.048	29.491	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.014	0.007	25.898	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.035	-0.016	28.843	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.838	-0.926	27.417	0.061	0.061	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.077	-0.036	29.399	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.919	0.938	29.291	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.016	-0.006	30.631	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.048	0.013	32.304	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.016	-0.011	34.278	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.032	-0.021	33.508	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.019	-0.007	36.490	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.018	0.006	37.764	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.868	-0.925	40.229	0.032	0.032	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.031	-0.041	39.773	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.050	0.040	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.013	0.012	41.048	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.040	-0.037	40.203	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.012	0.008	37.412	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.009	0.025	37.123	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.063	-0.032	37.009	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.043	0.019	36.006	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.020	-0.024	38.021	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.002	-0.003	35.347	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.018	-0.002	38.475	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.879	-0.929	37.398	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.051	0.011	39.335	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.864	-0.903	40.496	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.053	-0.016	32.599	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.004	0.025	38.150	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.028	-0.047	39.900	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.962	0.982	35.863	0.010	0.010	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.027	0.009	36.019	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.022	0.014	38.393	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.061	-0.038	41.518	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.034	-0.013	37.311	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.020	-0.004	38.681	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.962	0.988	40.290	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.073	-0.022	42.492	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.038	0.008	36.140	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.822	0.917	42.178	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.021	0.034	39.548	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.013	0.000	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.031	0.029	44.349	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.059	-0.027	41.842	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.021	-0.024	41.610	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.019	-0.011	41.551	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.043	-0.010	39.322	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.947	-0.962	39.467	0.026	0.026	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.004	-0.003	33.753	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.007	-0.014	35.531	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.993	-0.977	30.140	0.078	0.078	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.025	-0.026	30.742	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.863	-0.920	26.636	0.077	0.077	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.006	0.003	23.748	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.045	-0.019	22.938	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.015	0.013	25.097	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.793	-0.912	26.866	0.046	0.046	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.105	-0.055	22.051	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.026	-0.032	24.078	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.002	0.014	27.000	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	HIS	0	0.041	0.019	29.668	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.873	0.944	23.887	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.027	-0.031	22.072	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.035	0.052	27.380	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.824	0.931	24.594	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.044	-0.018	30.744	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.007	-0.001	28.256	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.012	-0.015	31.653	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	CYS	0	0.012	0.011	32.143	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.026	-0.018	33.444	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.731	-0.855	34.341	0.048	0.048	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.020	0.082	34.125	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.056	0.035	35.745	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.040	-0.030	37.989	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.045	0.047	38.700	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.010	-0.016	38.717	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.069	-0.039	40.464	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.039	-0.022	42.368	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.030	0.015	45.009	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.854	-0.917	43.916	0.018	0.018	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.028	0.016	42.770	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.042	-0.020	36.965	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.040	-0.037	40.677	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.045	0.031	43.209	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.028	-0.103	38.071	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.877	-0.939	39.024	0.010	0.010	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.029	-0.010	40.043	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.020	0.013	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.027	0.000	35.095	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.923	0.978	38.258	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.054	-0.045	40.279	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.051	0.030	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.012	-0.005	34.407	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.090	-0.034	38.190	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.053	-0.027	40.938	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.022	0.018	34.880	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.009	-0.003	38.086	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.033	0.011	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.001	0.019	37.589	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.872	0.942	40.104	0.019	0.019	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.031	0.000	43.824	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.902	0.955	46.435	0.008	0.008	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.060	0.047	45.218	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLY	0	-0.004	-0.002	48.588	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.015	-0.001	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.048	-0.032	46.386	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.022	-0.013	46.950	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.903	-0.949	46.009	0.017	0.017	0.000	0.000	0.000	0.000
242	A	253	THR	0	-0.006	0.010	43.351	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	THR	0	-0.002	-0.002	45.022	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.090	0.014	45.171	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.075	-0.030	46.624	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.808	-0.893	47.527	0.022	0.022	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.039	-0.029	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.003	0.008	45.968	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	LYS	1	0.895	0.948	42.361	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	261	SER	0	0.016	0.015	45.587	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	262	PRO	0	0.006	0.008	47.314	0.001	0.001	0.000	0.000	0.000	0.000
252	A	263	SER	0	-0.020	-0.027	48.455	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.015	0.007	45.455	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	GLY	0	-0.005	-0.019	46.684	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	266	ILE	0	-0.017	-0.013	46.798	0.002	0.002	0.000	0.000	0.000	0.000
256	A	267	PHE	0	0.001	0.013	46.288	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.822	-0.912	48.129	0.030	0.030	0.000	0.000	0.000	0.000
258	A	269	PRO	0	-0.006	0.001	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	270	ARG	1	0.841	0.906	50.316	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	271	CYS	0	-0.033	0.017	51.767	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	272	SER	0	0.009	0.001	49.926	0.002	0.002	0.000	0.000	0.000	0.000
262	A	273	VAL	0	0.005	-0.006	45.047	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	MET	0	-0.042	-0.035	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	275	ASP	-1	-0.823	-0.884	50.668	0.020	0.020	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-1.001	-1.005	53.049	0.015	0.015	0.000	0.000	0.000	0.000
266	A	277	VAL	0	-0.018	-0.009	54.031	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.844	-0.930	56.639	0.014	0.014	0.000	0.000	0.000	0.000
268	A	279	GLN	0	-0.052	-0.027	58.036	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	GLY	0	-0.020	-0.014	57.977	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	ASP	-1	-0.816	-0.897	57.411	0.019	0.019	0.000	0.000	0.000	0.000
271	A	282	VAL	0	-0.076	-0.047	55.814	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	VAL	0	0.045	0.020	50.313	0.000	0.000	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.018	-0.006	51.273	0.001	0.001	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.030	-0.006	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.029	-0.003	48.334	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	HIS	0	-0.013	-0.027	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	288	PRO	0	0.023	0.017	51.316	0.002	0.002	0.000	0.000	0.000	0.000
278	A	289	HCS	0	0.019	0.006	46.357	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLY	0	-0.035	-0.007	50.751	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	SER	0	-0.035	-0.027	52.856	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	LEU	0	0.048	0.023	56.039	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	SER	0	-0.025	0.000	58.522	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	294	ALA	0	-0.058	-0.025	57.525	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	295	ALA	0	0.024	0.019	59.039	0.000	0.000	0.000	0.000	0.000	0.000
285	A	296	SER	0	0.014	0.006	56.017	0.001	0.001	0.000	0.000	0.000	0.000
286	A	297	ILE	0	-0.065	-0.030	53.396	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	ASP	-1	-0.865	-0.931	54.620	0.025	0.025	0.000	0.000	0.000	0.000
288	A	299	ILE	0	-0.034	-0.020	49.507	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.872	0.924	53.493	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.058	0.044	53.443	0.001	0.001	0.000	0.000	0.000	0.000
291	A	302	GLN	0	-0.008	-0.012	51.520	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	303	SER	0	-0.043	-0.025	53.860	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.905	0.963	55.563	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	305	SER	0	-0.080	-0.049	51.874	0.000	0.000	0.000	0.000	0.000	0.000
295	A	306	THR	0	0.012	0.019	50.151	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	VAL	0	0.006	0.002	47.824	0.001	0.001	0.000	0.000	0.000	0.000
297	A	308	PHE	0	-0.013	-0.001	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	ALA	0	0.020	-0.007	42.116	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	ILE	0	-0.020	-0.003	44.188	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.849	0.936	38.650	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	312	SER	0	0.018	0.002	42.734	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.014	-0.013	44.622	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	MET	0	-0.050	-0.002	39.195	0.002	0.002	0.000	0.000	0.000	0.000
304	A	315	TYR	0	-0.022	-0.013	42.639	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.030	0.000	42.215	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	GLN	0	0.023	-0.012	40.194	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	318	GLY	0	0.005	-0.006	43.197	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	319	ASN	0	-0.034	-0.024	42.461	0.000	0.000	0.000	0.000	0.000	0.000
309	A	320	GLU	-1	-0.821	-0.895	39.689	0.058	0.058	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.859	-0.919	40.255	0.041	0.041	0.000	0.000	0.000	0.000
311	A	322	VAL	0	-0.041	-0.040	42.289	0.002	0.002	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.023	0.007	44.821	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	ILE	0	-0.036	-0.001	40.800	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	LEU	0	0.021	0.015	45.305	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	ALA	0	0.020	-0.002	46.843	0.001	0.001	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.911	0.953	48.784	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	328	PRO	0	-0.015	0.000	50.514	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	LEU	0	0.034	0.027	48.168	0.000	0.000	0.000	0.000	0.000	0.000
319	A	330	ALA	0	0.043	0.023	51.563	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	331	ARG	1	0.864	0.935	52.279	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)