FMO DATABASE

FMODB ID: R9J18

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4481040.592449
FMO2-HF: Nuclear repulsion	4360538.88166
FMO2-HF: Total energy	-120501.710789
FMO2-MP2: Total energy	-120852.169955

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.
1.118	3.728	0.006	-1.259	-1.358	0.003

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 : -0.001 / q_NPA : -0.001

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	0.031	0.020	3.850	0.341	2.526	-0.014	-1.158	-1.013	0.003
4	A	5	PRO	0	0.013	0.006	6.535	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.069	-0.042	8.889	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.042	0.021	12.144	0.045	0.045	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.012	-0.014	14.209	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.018	-0.013	16.194	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.789	-0.885	18.937	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.027	-0.024	20.576	0.022	0.022	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.838	-0.903	23.168	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.050	-0.017	24.594	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.060	-0.013	26.626	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.019	-0.017	30.097	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.009	-0.012	29.424	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.018	0.020	24.354	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.041	-0.029	24.256	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.003	0.003	20.307	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.023	-0.021	16.434	0.010	0.010	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.014	0.025	13.903	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.000	0.000	9.267	0.059	0.059	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.004	-0.005	10.193	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.007	-0.005	4.665	-0.094	-0.034	-0.001	-0.003	-0.056	0.000
24	A	25	LYS	1	0.919	0.944	3.311	0.616	0.981	0.021	-0.098	-0.289	0.000
25	A	26	GLY	0	-0.005	-0.014	5.588	0.293	0.293	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.038	-0.020	7.682	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.751	-0.855	10.446	0.362	0.362	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.070	-0.036	11.317	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.872	-0.940	9.682	0.348	0.348	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.006	0.005	8.170	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.025	-0.005	9.844	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.004	-0.003	12.520	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.007	0.001	15.051	0.015	0.015	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.001	-0.008	17.748	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.030	-0.007	19.090	0.017	0.017	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.019	0.004	21.822	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.027	0.006	24.238	0.011	0.011	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.053	-0.002	26.223	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.058	0.014	28.305	0.015	0.015	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.836	0.903	30.388	0.061	0.061	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.018	0.014	32.740	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.870	-0.929	33.229	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.017	-0.025	34.843	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.008	-0.008	33.686	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.041	0.032	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.050	-0.032	29.378	0.007	0.007	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.012	0.024	22.601	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.020	-0.017	26.703	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.017	-0.034	23.626	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.070	0.040	25.506	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.025	0.009	24.887	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.027	0.007	23.546	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.085	-0.059	24.229	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.028	0.006	26.696	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.006	-0.017	27.181	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.793	-0.898	30.140	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.026	0.009	29.337	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.013	-0.010	31.898	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.040	0.025	31.227	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.000	-0.003	27.679	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.020	-0.004	29.563	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.022	0.011	32.800	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.026	0.007	28.699	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.822	0.875	25.953	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.811	0.895	31.141	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.005	0.004	32.143	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.006	0.005	28.235	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.941	0.965	31.305	0.024	0.024	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.016	0.003	34.393	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.008	-0.007	32.114	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.002	0.016	32.963	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.878	-0.913	35.308	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.030	-0.014	38.442	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.040	-0.032	32.024	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.767	0.859	37.122	0.038	0.038	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.041	-0.017	36.690	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.081	0.061	33.465	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.797	0.886	25.010	0.101	0.101	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.002	0.005	29.290	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.000	0.004	22.556	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.022	-0.022	25.404	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.021	0.012	20.221	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.029	-0.021	23.431	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.794	-0.879	23.195	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.008	0.009	20.250	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.010	-0.015	19.213	0.017	0.017	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.017	0.004	18.344	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.044	0.021	16.182	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.010	0.008	20.595	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.024	-0.016	23.650	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.076	-0.038	21.811	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.013	0.020	24.200	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.017	0.006	26.086	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.047	-0.008	25.845	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.873	0.924	27.389	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.023	-0.010	24.181	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.036	0.008	18.063	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.000	0.014	21.014	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.024	-0.004	15.866	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.693	-0.806	17.016	0.250	0.250	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.016	0.022	19.303	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.736	0.870	17.256	-0.301	-0.301	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.018	0.005	21.989	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.029	-0.003	18.067	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.039	0.018	20.959	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	ARG	1	1.027	1.005	23.637	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.042	-0.015	18.433	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.025	0.011	19.394	0.024	0.024	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.003	-0.003	18.050	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.011	-0.012	15.708	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.840	0.908	12.642	-0.557	-0.557	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.006	0.003	7.688	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.917	-0.951	7.916	1.016	1.016	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.003	0.012	9.083	-0.111	-0.111	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.056	-0.052	11.143	0.061	0.061	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.017	-0.018	12.524	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.023	-0.035	13.565	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.805	-0.901	13.893	0.351	0.351	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.822	0.912	7.907	-0.576	-0.576	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.002	-0.005	11.703	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.023	0.012	14.343	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.771	-0.863	10.868	0.456	0.456	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.009	-0.002	11.838	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.015	0.001	13.270	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.007	-0.033	16.523	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.793	0.888	8.474	-0.455	-0.455	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.050	-0.007	12.563	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.036	-0.013	16.756	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.009	-0.009	20.004	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.035	-0.019	18.872	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.012	0.005	21.812	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.033	-0.011	24.207	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.838	-0.911	26.716	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.074	-0.048	29.490	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.008	0.005	25.801	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.024	-0.013	28.726	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.824	-0.902	27.290	0.035	0.035	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.091	-0.037	29.323	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.909	0.924	29.260	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.008	0.007	30.581	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.052	0.026	32.258	0.005	0.005	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.020	-0.010	34.252	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.041	-0.026	33.518	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.008	0.001	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.019	-0.004	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.862	-0.922	40.201	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.020	-0.031	39.708	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.056	0.039	42.370	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.026	0.011	40.983	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.044	-0.045	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.004	0.005	37.184	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.007	0.026	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.051	-0.028	36.910	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.050	0.032	35.920	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.017	-0.024	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.001	-0.003	35.457	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.022	-0.001	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.868	-0.918	37.577	0.011	0.011	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.045	0.007	39.498	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.859	-0.914	40.847	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.057	-0.022	32.696	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.005	0.030	38.333	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.012	-0.026	40.047	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.921	0.972	35.269	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.000	-0.014	35.751	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.024	0.020	38.383	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.064	-0.045	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.030	-0.016	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.016	-0.008	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.952	0.983	40.180	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.077	-0.025	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.041	0.012	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.823	0.915	42.080	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.031	0.038	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.017	0.002	44.180	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.017	0.017	44.606	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.055	-0.022	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.019	-0.026	41.392	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.014	-0.004	41.454	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.029	-0.019	38.718	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.923	-0.952	39.368	0.037	0.037	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.002	0.001	33.609	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.050	-0.041	35.410	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.985	-0.978	30.047	0.081	0.081	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.058	-0.047	30.606	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.864	-0.922	26.527	0.099	0.099	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.008	0.005	23.668	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.041	-0.006	22.869	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.027	0.014	24.982	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.804	-0.908	27.376	0.064	0.064	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.092	-0.058	22.045	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.025	-0.029	24.122	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.000	0.008	27.143	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	HIS	0	0.048	0.029	29.761	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.871	0.943	24.079	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.018	-0.024	22.539	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.033	0.050	27.548	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.830	0.930	25.032	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.036	-0.013	30.936	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.020	0.009	28.389	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.014	-0.016	31.532	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	CYS	0	0.004	0.006	32.043	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.012	-0.009	33.352	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.756	-0.866	34.269	0.037	0.037	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.009	0.025	34.148	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.058	0.035	35.701	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.036	-0.026	37.970	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.037	0.041	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.005	-0.009	38.550	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.069	-0.038	40.602	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.043	-0.027	42.445	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.041	0.018	45.102	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.857	-0.914	43.971	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.022	0.008	42.700	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.050	-0.025	37.003	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.008	-0.017	40.628	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.011	0.012	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	TYR	0	0.005	-0.030	37.904	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.849	-0.915	38.768	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.024	-0.010	39.979	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.025	0.016	41.225	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.024	-0.001	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.894	0.960	38.167	0.012	0.012	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.061	-0.048	40.192	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.054	0.033	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.016	-0.005	34.176	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.090	-0.035	38.086	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.050	-0.024	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.025	0.019	34.670	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.004	0.001	38.009	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.032	0.020	33.662	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.004	0.015	37.548	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.843	0.921	40.001	0.032	0.032	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.058	0.018	43.719	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.888	0.946	46.335	0.017	0.017	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.079	0.058	45.238	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	GLY	0	0.036	0.029	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.058	-0.035	48.551	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.036	-0.023	46.466	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.019	-0.012	46.857	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.878	-0.942	45.914	0.019	0.019	0.000	0.000	0.000	0.000
242	A	253	THR	0	-0.014	-0.014	43.411	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	THR	0	-0.010	-0.019	44.932	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.075	0.015	44.619	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.013	-0.004	46.546	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.828	-0.863	47.599	0.023	0.023	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.009	-0.003	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.001	0.009	45.906	0.001	0.001	0.000	0.000	0.000	0.000
249	A	260	LYS	1	0.878	0.930	42.574	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	261	SER	0	0.020	0.018	45.417	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	262	PRO	0	0.009	0.002	47.285	0.002	0.002	0.000	0.000	0.000	0.000
252	A	263	SER	0	-0.016	-0.019	48.482	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.002	0.001	45.455	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	GLY	0	-0.009	-0.024	46.685	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	266	ILE	0	-0.017	-0.016	46.801	0.002	0.002	0.000	0.000	0.000	0.000
256	A	267	PHE	0	0.012	0.016	46.263	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.779	-0.857	48.124	0.023	0.023	0.000	0.000	0.000	0.000
258	A	269	PRO	0	0.008	0.006	47.936	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	ARG	1	0.788	0.847	50.295	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	271	CYS	0	-0.046	0.005	51.908	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	272	SER	0	0.013	0.000	49.901	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.005	-0.008	45.050	0.000	0.000	0.000	0.000	0.000	0.000
263	A	274	MET	0	-0.038	-0.033	48.366	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	275	ASP	-1	-0.827	-0.882	50.601	0.014	0.014	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.936	-0.973	52.990	0.012	0.012	0.000	0.000	0.000	0.000
266	A	277	VAL	0	-0.036	-0.016	53.789	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.816	-0.925	56.581	0.013	0.013	0.000	0.000	0.000	0.000
268	A	279	GLN	0	-0.079	-0.044	57.968	0.000	0.000	0.000	0.000	0.000	0.000
269	A	280	GLY	0	-0.017	-0.012	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	281	ASP	-1	-0.821	-0.893	57.448	0.016	0.016	0.000	0.000	0.000	0.000
271	A	282	VAL	0	-0.079	-0.046	55.708	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	VAL	0	0.035	0.017	50.266	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.022	-0.006	51.247	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	VAL	0	-0.037	-0.009	52.325	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.041	-0.005	48.416	0.001	0.001	0.000	0.000	0.000	0.000
276	A	287	HIS	0	-0.006	-0.021	51.534	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	288	PRO	0	0.025	0.015	51.323	0.002	0.002	0.000	0.000	0.000	0.000
278	A	289	HCS	0	0.019	0.008	46.363	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLY	0	-0.036	-0.006	50.740	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	SER	0	-0.035	-0.024	52.883	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	LEU	0	0.048	0.024	55.829	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	SER	0	-0.024	-0.006	58.547	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	294	ALA	0	-0.061	-0.024	57.526	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	295	ALA	0	0.025	0.017	59.048	0.000	0.000	0.000	0.000	0.000	0.000
285	A	296	SER	0	0.012	0.008	56.093	0.001	0.001	0.000	0.000	0.000	0.000
286	A	297	ILE	0	-0.060	-0.034	53.512	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	ASP	-1	-0.796	-0.880	54.601	0.022	0.022	0.000	0.000	0.000	0.000
288	A	299	ILE	0	-0.041	-0.025	49.495	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.820	0.890	53.459	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.055	0.042	53.386	0.001	0.001	0.000	0.000	0.000	0.000
291	A	302	GLN	0	0.003	-0.003	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	SER	0	-0.029	-0.022	53.717	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.860	0.942	55.495	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	305	SER	0	-0.074	-0.048	51.803	0.001	0.001	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.006	0.008	50.292	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	VAL	0	0.005	0.005	47.899	0.002	0.002	0.000	0.000	0.000	0.000
297	A	308	PHE	0	-0.014	0.000	40.646	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	ALA	0	0.015	-0.011	42.074	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ILE	0	-0.024	-0.001	44.136	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.754	0.859	39.540	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	312	SER	0	0.021	0.005	42.766	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.003	-0.015	44.610	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	MET	0	-0.039	0.009	39.068	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	TYR	0	-0.021	-0.012	42.625	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.024	-0.001	42.218	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	GLN	0	0.027	-0.004	40.230	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	318	GLY	0	0.013	-0.003	43.191	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	319	ASN	0	-0.040	-0.030	42.501	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	GLU	-1	-0.768	-0.848	39.365	0.054	0.054	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.827	-0.895	40.586	0.040	0.040	0.000	0.000	0.000	0.000
311	A	322	VAL	0	-0.023	-0.025	42.255	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.030	0.008	44.786	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	324	ILE	0	-0.041	-0.008	40.818	0.001	0.001	0.000	0.000	0.000	0.000
314	A	325	LEU	0	0.039	0.027	45.245	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	326	ALA	0	0.004	0.000	46.731	0.001	0.001	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.870	0.912	48.706	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	328	PRO	0	-0.010	-0.003	50.421	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	LEU	0	0.017	0.025	48.170	0.000	0.000	0.000	0.000	0.000	0.000
319	A	330	ALA	0	0.032	0.020	51.458	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	331	ARG	1	0.857	0.933	52.011	-0.010	-0.010	0.000	0.000	0.000	0.000

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