FMO DATABASE

FMODB ID: N18MQ

Calculation Name: 2QY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XCQ7

Base Structure: X-ray

Registration Date: 2023-03-14

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3360912.612556
FMO2-HF: Nuclear repulsion	3262702.066161
FMO2-HF: Total energy	-98210.546396
FMO2-MP2: Total energy	-98498.55305

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:20:SER)

Summations of interaction energy for fragment #1(A:20: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.
-23.313	-16.602	5.664	-5.351	-7.024	-0.016

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.020

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	22	LYS	1	0.878	0.951	2.632	-7.497	-4.555	1.144	-1.405	-2.681	0.014
4	A	23	HIS	0	0.047	0.011	2.166	-1.617	-0.898	1.231	-0.862	-1.088	0.004
5	A	24	TYR	0	0.021	0.018	3.052	-0.803	0.427	0.144	-0.541	-0.833	0.001
6	A	25	SER	0	-0.007	-0.004	2.077	-12.309	-10.565	3.146	-2.537	-2.353	-0.035
7	A	26	ILE	0	-0.037	-0.003	4.590	0.532	0.608	-0.001	-0.006	-0.069	0.000
8	A	27	GLN	0	0.013	0.007	5.802	-0.927	-0.927	0.000	0.000	0.000	0.000
9	A	28	PRO	0	-0.043	-0.036	7.271	0.295	0.295	0.000	0.000	0.000	0.000
10	A	29	ALA	0	-0.021	-0.007	10.521	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	30	ASN	0	-0.038	-0.012	13.778	0.065	0.065	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.001	-0.009	15.294	0.024	0.024	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.889	-0.923	18.848	-0.158	-0.158	0.000	0.000	0.000	0.000
14	A	33	PHE	0	-0.036	-0.028	20.941	0.001	0.001	0.000	0.000	0.000	0.000
15	A	34	ASN	0	0.020	-0.001	24.842	0.009	0.009	0.000	0.000	0.000	0.000
16	A	35	ALA	0	0.005	-0.009	27.936	0.006	0.006	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.862	-0.903	31.216	-0.089	-0.089	0.000	0.000	0.000	0.000
18	A	37	GLY	0	-0.011	-0.011	28.718	0.004	0.004	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.012	-0.010	27.585	0.000	0.000	0.000	0.000	0.000	0.000
20	A	39	PRO	0	-0.015	0.012	22.894	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	40	VAL	0	0.003	-0.006	23.256	0.003	0.003	0.000	0.000	0.000	0.000
22	A	41	SER	0	0.010	0.016	18.317	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	42	ARG	1	0.777	0.843	17.958	0.230	0.230	0.000	0.000	0.000	0.000
24	A	43	ASP	-1	-0.872	-0.928	14.153	-0.553	-0.553	0.000	0.000	0.000	0.000
25	A	44	PHE	0	-0.010	-0.020	16.749	0.007	0.007	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.835	-0.887	20.237	-0.202	-0.202	0.000	0.000	0.000	0.000
27	A	46	ASP	-1	-0.903	-0.973	23.014	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	47	VAL	0	-0.026	0.002	23.995	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	48	TYR	0	0.021	-0.006	18.318	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	49	PHE	0	-0.032	-0.009	25.179	0.002	0.002	0.000	0.000	0.000	0.000
31	A	50	SER	0	-0.022	-0.011	28.846	0.003	0.003	0.000	0.000	0.000	0.000
32	A	51	ASN	0	0.000	-0.016	31.627	0.007	0.007	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.889	-0.933	32.936	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	53	ASN	0	-0.041	-0.038	35.557	0.006	0.006	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.033	0.035	32.388	0.000	0.000	0.000	0.000	0.000	0.000
36	A	55	LEU	0	0.043	0.039	33.197	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	56	GLU	-1	-0.809	-0.903	34.450	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.867	-0.917	33.930	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	58	THR	0	-0.003	-0.008	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	59	ARG	1	0.841	0.888	33.431	0.057	0.057	0.000	0.000	0.000	0.000
41	A	60	TYR	0	-0.048	-0.028	36.501	0.004	0.004	0.000	0.000	0.000	0.000
42	A	61	VAL	0	-0.004	-0.019	33.006	0.003	0.003	0.000	0.000	0.000	0.000
43	A	62	PHE	0	0.014	0.012	29.659	0.002	0.002	0.000	0.000	0.000	0.000
44	A	63	LEU	0	0.047	0.030	33.963	0.001	0.001	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.002	-0.012	36.641	0.003	0.003	0.000	0.000	0.000	0.000
46	A	65	GLY	0	-0.055	-0.031	37.296	0.003	0.003	0.000	0.000	0.000	0.000
47	A	66	ASN	0	-0.026	0.005	33.419	0.003	0.003	0.000	0.000	0.000	0.000
48	A	67	GLN	0	-0.018	-0.005	37.623	0.003	0.003	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.005	0.001	34.552	0.002	0.002	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.908	-0.962	39.239	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	70	ALA	0	-0.034	-0.016	41.827	0.003	0.003	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.851	0.898	37.582	0.060	0.060	0.000	0.000	0.000	0.000
53	A	72	PHE	0	-0.003	0.005	36.322	0.001	0.001	0.000	0.000	0.000	0.000
54	A	73	PRO	0	-0.031	-0.010	42.139	0.001	0.001	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.915	-0.956	45.307	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	75	HIS	0	-0.077	-0.035	38.505	0.001	0.001	0.000	0.000	0.000	0.000
57	A	76	PRO	0	0.010	0.012	43.018	0.001	0.001	0.000	0.000	0.000	0.000
58	A	77	HIS	0	-0.043	-0.039	40.073	0.002	0.002	0.000	0.000	0.000	0.000
59	A	78	PRO	0	-0.011	-0.005	39.756	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	79	LEU	0	-0.059	-0.028	32.988	0.001	0.001	0.000	0.000	0.000	0.000
61	A	80	PHE	0	0.038	0.029	34.526	0.000	0.000	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.020	-0.019	30.132	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	82	VAL	0	0.006	0.004	29.222	0.001	0.001	0.000	0.000	0.000	0.000
64	A	83	ALA	0	-0.006	0.013	26.380	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.719	-0.863	23.964	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	85	SER	0	-0.007	-0.032	22.844	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	86	GLY	0	0.033	0.001	20.453	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	87	PHE	0	-0.051	0.009	19.740	0.021	0.021	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.027	0.010	19.937	0.023	0.023	0.000	0.000	0.000	0.000
70	A	89	THR	0	-0.041	-0.035	20.086	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	90	GLY	0	0.057	0.022	22.475	0.014	0.014	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.021	0.004	24.251	0.014	0.014	0.000	0.000	0.000	0.000
73	A	92	ASN	0	-0.036	-0.044	26.612	0.021	0.021	0.000	0.000	0.000	0.000
74	A	93	PHE	0	0.043	0.020	26.027	0.008	0.008	0.000	0.000	0.000	0.000
75	A	94	LEU	0	-0.005	-0.006	26.505	0.010	0.010	0.000	0.000	0.000	0.000
76	A	95	THR	0	-0.023	-0.025	29.562	0.010	0.010	0.000	0.000	0.000	0.000
77	A	96	LEU	0	-0.034	-0.015	30.900	0.006	0.006	0.000	0.000	0.000	0.000
78	A	97	TRP	0	-0.017	0.000	28.200	0.002	0.002	0.000	0.000	0.000	0.000
79	A	98	GLN	0	-0.004	0.000	32.750	0.004	0.004	0.000	0.000	0.000	0.000
80	A	99	ALA	0	0.050	0.029	35.441	0.004	0.004	0.000	0.000	0.000	0.000
81	A	100	PHE	0	-0.043	-0.031	35.273	0.004	0.004	0.000	0.000	0.000	0.000
82	A	101	ASP	-1	-0.770	-0.891	35.567	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	102	GLN	0	-0.026	-0.019	38.129	0.002	0.002	0.000	0.000	0.000	0.000
84	A	103	PHE	0	-0.035	-0.025	39.975	0.003	0.003	0.000	0.000	0.000	0.000
85	A	104	ARG	1	0.855	0.932	38.846	0.034	0.034	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.935	-0.962	42.141	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	106	ALA	0	-0.052	-0.017	44.370	0.002	0.002	0.000	0.000	0.000	0.000
88	A	107	HIS	0	-0.033	-0.013	45.356	0.002	0.002	0.000	0.000	0.000	0.000
89	A	108	PRO	0	0.023	0.021	45.093	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	109	GLN	0	-0.036	-0.037	45.938	0.000	0.000	0.000	0.000	0.000	0.000
91	A	110	ALA	0	0.043	0.041	44.870	0.001	0.001	0.000	0.000	0.000	0.000
92	A	111	GLN	0	0.002	-0.003	44.305	0.001	0.001	0.000	0.000	0.000	0.000
93	A	112	LEU	0	-0.055	0.005	38.034	0.000	0.000	0.000	0.000	0.000	0.000
94	A	113	GLN	0	-0.048	-0.030	40.276	0.001	0.001	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.932	0.970	35.072	0.037	0.037	0.000	0.000	0.000	0.000
96	A	115	LEU	0	0.043	0.023	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	116	HIS	0	-0.054	-0.023	26.422	0.007	0.007	0.000	0.000	0.000	0.000
98	A	117	PHE	0	0.014	0.005	25.011	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	ILE	0	-0.033	-0.014	23.077	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	119	SER	0	-0.013	-0.034	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	120	PHE	0	0.009	0.000	18.202	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	121	GLU	-1	-0.821	-0.914	15.398	-0.352	-0.352	0.000	0.000	0.000	0.000
103	A	122	LYS	1	0.898	0.947	11.557	0.509	0.509	0.000	0.000	0.000	0.000
104	A	123	PHE	0	-0.034	-0.025	11.307	-0.165	-0.165	0.000	0.000	0.000	0.000
105	A	124	PRO	0	0.003	0.017	11.392	0.095	0.095	0.000	0.000	0.000	0.000
106	A	125	LEU	0	0.050	0.029	13.272	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	126	THR	0	-0.020	-0.034	12.757	0.036	0.036	0.000	0.000	0.000	0.000
108	A	127	ARG	1	0.883	0.920	14.953	0.034	0.034	0.000	0.000	0.000	0.000
109	A	128	ALA	0	0.012	0.014	17.594	0.008	0.008	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.791	-0.874	16.730	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	130	LEU	0	-0.036	-0.022	19.094	0.008	0.008	0.000	0.000	0.000	0.000
112	A	131	ALA	0	-0.008	-0.004	20.858	0.007	0.007	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.004	0.005	21.981	0.006	0.006	0.000	0.000	0.000	0.000
114	A	133	ALA	0	-0.001	-0.005	23.189	0.004	0.004	0.000	0.000	0.000	0.000
115	A	134	HIS	1	0.880	0.933	23.440	0.111	0.111	0.000	0.000	0.000	0.000
116	A	135	GLN	0	-0.012	0.011	27.131	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	HIS	0	-0.029	-0.012	28.271	0.007	0.007	0.000	0.000	0.000	0.000
118	A	137	TRP	0	-0.028	-0.022	26.102	0.002	0.002	0.000	0.000	0.000	0.000
119	A	138	PRO	0	0.035	0.013	32.579	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	GLU	-1	-0.819	-0.882	34.518	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.003	-0.011	31.003	0.002	0.002	0.000	0.000	0.000	0.000
122	A	141	ALA	0	-0.005	0.008	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	142	PRO	0	0.070	0.037	31.148	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	TRP	0	-0.044	-0.019	30.572	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	ALA	0	-0.002	-0.013	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.938	-0.976	26.272	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	146	GLN	0	-0.028	-0.025	26.609	0.005	0.005	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.009	0.002	22.160	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	GLN	0	-0.027	-0.028	22.039	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	149	ALA	0	-0.023	-0.007	21.574	0.006	0.006	0.000	0.000	0.000	0.000
131	A	150	GLN	0	-0.034	-0.030	21.584	0.010	0.010	0.000	0.000	0.000	0.000
132	A	151	TRP	0	-0.031	-0.002	15.829	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	152	PRO	0	0.023	0.029	15.308	0.030	0.030	0.000	0.000	0.000	0.000
134	A	153	MET	0	-0.003	-0.015	10.788	0.026	0.026	0.000	0.000	0.000	0.000
135	A	154	PRO	0	-0.001	0.011	8.374	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.001	-0.008	7.117	-0.299	-0.299	0.000	0.000	0.000	0.000
137	A	156	PRO	0	0.040	0.010	7.752	0.112	0.112	0.000	0.000	0.000	0.000
138	A	157	GLY	0	-0.009	0.012	10.612	0.113	0.113	0.000	0.000	0.000	0.000
139	A	158	CYS	0	-0.013	0.005	14.335	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	159	HIS	1	0.824	0.907	13.128	0.329	0.329	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.879	0.910	18.241	0.072	0.072	0.000	0.000	0.000	0.000
142	A	161	LEU	0	-0.022	-0.010	19.847	0.011	0.011	0.000	0.000	0.000	0.000
143	A	162	LEU	0	-0.021	-0.015	23.654	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	LEU	0	-0.010	0.004	25.781	0.005	0.005	0.000	0.000	0.000	0.000
145	A	164	ASP	-1	-0.782	-0.899	29.127	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	165	GLU	-1	-0.967	-0.982	32.837	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.052	-0.030	32.880	0.001	0.001	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.782	0.882	33.621	0.026	0.026	0.000	0.000	0.000	0.000
149	A	168	VAL	0	0.046	0.031	29.496	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	169	THR	0	-0.037	-0.005	26.600	0.004	0.004	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.002	0.014	22.736	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.781	-0.859	22.110	-0.098	-0.098	0.000	0.000	0.000	0.000
153	A	172	LEU	0	0.013	0.000	17.929	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	173	TRP	0	-0.005	-0.005	16.799	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	174	PHE	0	-0.020	-0.016	11.926	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.031	-0.004	11.281	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	176	ASP	-1	-0.797	-0.893	12.265	-0.346	-0.346	0.000	0.000	0.000	0.000
158	A	177	ILE	0	0.045	0.029	14.589	0.034	0.034	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.014	0.010	18.260	0.057	0.057	0.000	0.000	0.000	0.000
160	A	179	GLU	-1	-0.893	-0.954	14.777	-0.201	-0.201	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.085	-0.035	14.409	0.023	0.023	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.002	-0.005	17.847	0.027	0.027	0.000	0.000	0.000	0.000
163	A	182	SER	0	-0.022	-0.010	20.043	0.020	0.020	0.000	0.000	0.000	0.000
164	A	183	GLN	0	-0.023	-0.018	18.593	0.004	0.004	0.000	0.000	0.000	0.000
165	A	184	LEU	0	-0.040	0.003	21.507	0.010	0.010	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.750	-0.836	24.495	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	186	ASP	-1	-0.841	-0.936	26.673	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	187	SER	0	-0.123	-0.078	28.540	0.004	0.004	0.000	0.000	0.000	0.000
169	A	188	LEU	0	-0.024	-0.033	26.207	0.002	0.002	0.000	0.000	0.000	0.000
170	A	189	ASN	0	-0.020	0.001	30.193	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	190	GLN	0	-0.039	-0.027	32.485	0.007	0.007	0.000	0.000	0.000	0.000
172	A	191	LYS	1	0.830	0.922	32.027	0.056	0.056	0.000	0.000	0.000	0.000
173	A	192	VAL	0	-0.001	0.013	29.256	0.000	0.000	0.000	0.000	0.000	0.000
174	A	193	ASP	-1	-0.775	-0.852	32.477	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	194	ALA	0	-0.019	-0.001	33.309	0.003	0.003	0.000	0.000	0.000	0.000
176	A	195	TRP	0	0.051	0.016	25.479	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	196	PHE	0	-0.026	-0.023	28.009	0.008	0.008	0.000	0.000	0.000	0.000
178	A	197	LEU	0	0.013	0.008	26.481	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.778	-0.887	25.931	-0.140	-0.140	0.000	0.000	0.000	0.000
180	A	199	GLY	0	0.067	0.048	22.898	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	200	PHE	0	0.000	-0.001	20.107	0.014	0.014	0.000	0.000	0.000	0.000
182	A	201	ALA	0	0.024	-0.005	23.854	0.005	0.005	0.000	0.000	0.000	0.000
183	A	202	PRO	0	0.005	0.007	25.200	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	203	ALA	0	-0.027	-0.017	25.885	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	204	LYS	1	0.816	0.915	23.603	0.163	0.163	0.000	0.000	0.000	0.000
186	A	205	ASN	0	0.021	0.004	18.866	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	206	PRO	0	-0.001	-0.001	21.782	0.005	0.005	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.886	-0.936	17.881	-0.251	-0.251	0.000	0.000	0.000	0.000
189	A	208	MET	0	-0.043	-0.016	20.415	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	TRP	0	-0.044	-0.023	21.309	0.025	0.025	0.000	0.000	0.000	0.000
191	A	210	THR	0	0.028	0.004	22.604	0.020	0.020	0.000	0.000	0.000	0.000
192	A	211	GLN	0	0.008	-0.020	25.660	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	212	ASN	0	-0.040	-0.011	22.030	0.016	0.016	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.046	0.030	22.972	0.005	0.005	0.000	0.000	0.000	0.000
195	A	214	PHE	0	-0.011	-0.015	25.414	0.006	0.006	0.000	0.000	0.000	0.000
196	A	215	ASN	0	0.051	0.006	28.996	0.006	0.006	0.000	0.000	0.000	0.000
197	A	216	ALA	0	0.004	0.014	25.995	0.006	0.006	0.000	0.000	0.000	0.000
198	A	217	MET	0	-0.025	-0.021	25.868	0.006	0.006	0.000	0.000	0.000	0.000
199	A	218	ALA	0	0.000	0.000	29.197	0.005	0.005	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.830	0.907	26.044	0.095	0.095	0.000	0.000	0.000	0.000
201	A	220	LEU	0	-0.006	-0.013	26.296	0.004	0.004	0.000	0.000	0.000	0.000
202	A	221	ALA	0	-0.024	0.006	30.963	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	ARG	1	0.874	0.921	33.817	0.055	0.055	0.000	0.000	0.000	0.000
204	A	223	PRO	0	0.042	0.014	36.859	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.032	-0.010	40.119	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	GLY	0	-0.027	0.003	36.963	0.000	0.000	0.000	0.000	0.000	0.000
207	A	226	THR	0	-0.048	-0.058	36.202	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	LEU	0	-0.013	0.003	31.000	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.018	0.000	33.011	0.005	0.005	0.000	0.000	0.000	0.000
210	A	229	THR	0	-0.021	-0.036	29.838	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	230	PHE	0	0.057	0.024	27.266	0.012	0.012	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.037	-0.004	30.370	0.007	0.007	0.000	0.000	0.000	0.000
213	A	232	SER	0	-0.007	-0.047	32.778	0.002	0.002	0.000	0.000	0.000	0.000
214	A	233	ALA	0	-0.002	0.010	32.167	0.005	0.005	0.000	0.000	0.000	0.000
215	A	234	GLY	0	0.040	0.004	34.215	0.001	0.001	0.000	0.000	0.000	0.000
216	A	235	PHE	0	-0.051	-0.034	28.139	0.007	0.007	0.000	0.000	0.000	0.000
217	A	236	VAL	0	0.041	0.041	29.899	0.000	0.000	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.914	0.964	32.451	0.064	0.064	0.000	0.000	0.000	0.000
219	A	238	ARG	1	0.912	0.940	35.959	0.075	0.075	0.000	0.000	0.000	0.000
220	A	239	GLY	0	0.084	0.058	32.490	0.003	0.003	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.029	0.004	31.067	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	GLN	0	-0.020	-0.006	34.156	0.003	0.003	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.979	-0.984	33.982	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	243	ALA	0	-0.020	-0.007	32.453	0.002	0.002	0.000	0.000	0.000	0.000
225	A	244	GLY	0	0.015	0.012	34.364	0.002	0.002	0.000	0.000	0.000	0.000
226	A	245	PHE	0	-0.030	-0.005	32.298	0.003	0.003	0.000	0.000	0.000	0.000
227	A	246	THR	0	0.002	0.000	37.756	0.002	0.002	0.000	0.000	0.000	0.000
228	A	247	MET	0	-0.060	-0.005	35.690	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	248	GLN	0	-0.048	-0.031	39.972	0.005	0.005	0.000	0.000	0.000	0.000
230	A	249	LYS	1	0.946	0.986	40.245	0.050	0.050	0.000	0.000	0.000	0.000
231	A	250	ARG	1	0.862	0.914	38.675	0.068	0.068	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.881	0.941	41.003	0.055	0.055	0.000	0.000	0.000	0.000
233	A	252	GLY	0	0.092	0.060	38.999	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	253	PHE	0	0.084	0.060	37.606	0.004	0.004	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.033	0.019	39.569	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	ARG	1	0.931	0.934	41.926	0.053	0.053	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.844	0.920	34.118	0.093	0.093	0.000	0.000	0.000	0.000
238	A	257	ARG	1	0.976	0.956	40.290	0.060	0.060	0.000	0.000	0.000	0.000
239	A	258	GLU	-1	-0.971	-0.956	39.573	-0.063	-0.063	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.024	0.043	35.887	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	260	LEU	0	-0.004	-0.010	34.639	0.006	0.006	0.000	0.000	0.000	0.000
242	A	261	CYS	0	-0.042	-0.024	35.939	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.041	0.005	37.367	0.003	0.003	0.000	0.000	0.000	0.000
244	A	263	VAL	0	0.005	0.012	38.075	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	264	MET	0	-0.006	0.025	35.540	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.934	-0.968	39.057	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)