FMO DATABASE

FMODB ID: N141Q

Calculation Name: 4G1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1L

Chain ID: A

ChEMBL ID:

UniProt ID: P11206

Base Structure: X-ray

Registration Date: 2023-06-20

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4994587.40413
FMO2-HF: Nuclear repulsion	4866563.808674
FMO2-HF: Total energy	-128023.595456
FMO2-MP2: Total energy	-128400.266197

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:14:ALA)

Summations of interaction energy for fragment #1(A:14:ALA)

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.
6.885	-7.992	3.561	17.917	-6.6	-0.042

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.026

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	16	PRO	0	-0.033	-0.006	2.460	19.216	-0.424	-0.193	21.471	-1.638	-0.005
4	A	17	SER	0	0.056	0.016	4.580	-0.027	0.154	-0.001	-0.008	-0.171	0.000
5	A	18	SER	0	-0.003	-0.016	6.772	0.079	0.079	0.000	0.000	0.000	0.000
6	A	19	ASN	0	-0.024	-0.014	2.152	-5.661	-3.725	3.389	-2.399	-2.927	-0.035
7	A	20	LEU	0	0.031	0.022	5.823	0.319	0.319	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.048	-0.032	9.107	0.087	0.087	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.005	-0.010	9.000	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	23	PHE	0	-0.025	0.040	10.839	0.053	0.053	0.000	0.000	0.000	0.000
11	A	24	PRO	0	0.054	0.001	13.350	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	25	ILE	0	-0.027	-0.024	12.415	0.034	0.034	0.000	0.000	0.000	0.000
13	A	26	VAL	0	0.007	-0.024	9.211	0.062	0.062	0.000	0.000	0.000	0.000
14	A	27	LEU	0	0.014	-0.002	6.916	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	28	GLN	0	-0.013	-0.003	10.542	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.937	-0.986	12.482	0.209	0.209	0.000	0.000	0.000	0.000
17	A	30	ILE	0	0.025	0.040	15.140	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	31	GLY	0	-0.006	-0.009	17.288	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	32	ASP	-1	-0.772	-0.861	14.874	0.137	0.137	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.034	0.006	15.749	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.769	0.873	17.609	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.928	0.933	18.428	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	36	GLN	0	-0.017	0.017	17.565	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	37	ILE	0	0.032	0.005	11.555	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.021	-0.012	13.960	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	39	PRO	0	0.073	0.048	14.086	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	40	GLN	0	-0.062	-0.044	10.551	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	41	TYR	0	-0.007	-0.005	15.104	0.019	0.019	0.000	0.000	0.000	0.000
29	A	42	ARG	1	0.872	0.915	12.364	0.444	0.444	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.036	0.017	17.155	0.031	0.031	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.074	-0.039	19.147	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.974	0.980	20.896	0.202	0.202	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.044	-0.018	22.736	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	47	ASP	-1	-0.898	-0.965	25.294	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	48	SER	0	-0.057	-0.028	26.431	0.002	0.002	0.000	0.000	0.000	0.000
36	A	49	TRP	0	0.002	0.003	28.377	0.005	0.005	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.049	-0.015	31.606	0.007	0.007	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.893	-0.936	30.425	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.051	0.039	33.004	0.008	0.008	0.000	0.000	0.000	0.000
40	A	53	LYS	1	0.997	0.989	34.299	0.076	0.076	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.964	-0.990	36.091	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.869	-0.926	31.334	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.090	-0.052	30.429	0.005	0.005	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.012	0.008	25.899	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	58	PHE	0	-0.001	-0.027	24.818	0.009	0.009	0.000	0.000	0.000	0.000
46	A	59	ILE	0	0.048	0.030	23.078	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.060	-0.041	18.823	0.027	0.027	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.031	-0.026	19.436	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	62	TYR	0	0.014	-0.019	14.892	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	63	GLY	0	0.023	-0.005	16.272	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	64	PHE	0	-0.031	-0.010	12.398	0.000	0.000	0.000	0.000	0.000	0.000
52	A	65	ILE	0	0.019	0.011	18.231	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	66	PHE	0	-0.020	-0.028	18.459	0.014	0.014	0.000	0.000	0.000	0.000
54	A	67	GLN	0	0.044	0.009	23.010	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.026	0.004	26.137	0.005	0.005	0.000	0.000	0.000	0.000
56	A	82	PRO	0	0.003	-0.019	24.762	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	83	LYS	1	1.008	1.019	27.324	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	84	HIS	1	0.871	0.911	23.665	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.900	-0.952	22.267	0.097	0.097	0.000	0.000	0.000	0.000
60	A	86	LEU	0	-0.025	0.025	15.298	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	87	LEU	0	0.027	0.025	20.030	0.014	0.014	0.000	0.000	0.000	0.000
62	A	88	SER	0	0.013	-0.015	17.525	0.023	0.023	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.013	0.028	13.939	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	90	ALA	0	-0.009	-0.015	16.032	0.016	0.016	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.024	-0.015	17.479	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	92	LEU	0	0.046	0.030	19.095	0.016	0.016	0.000	0.000	0.000	0.000
67	A	93	CYS	0	-0.057	0.012	22.268	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	94	LEU	0	0.082	0.026	23.908	0.012	0.012	0.000	0.000	0.000	0.000
69	A	95	GLY	0	-0.013	-0.002	26.556	0.011	0.011	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.027	-0.033	27.315	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	97	VAL	0	0.042	0.024	29.103	0.008	0.008	0.000	0.000	0.000	0.000
72	A	98	PRO	0	0.035	0.003	30.988	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	99	ASN	0	-0.071	-0.011	30.424	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	100	VAL	0	-0.010	-0.015	32.200	0.003	0.003	0.000	0.000	0.000	0.000
75	A	101	GLY	0	-0.015	-0.004	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.844	-0.924	28.234	-0.146	-0.146	0.000	0.000	0.000	0.000
77	A	103	LEU	0	0.000	-0.017	25.621	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.003	-0.008	22.735	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.835	-0.918	24.440	-0.126	-0.126	0.000	0.000	0.000	0.000
80	A	106	LEU	0	-0.007	0.009	26.690	0.006	0.006	0.000	0.000	0.000	0.000
81	A	107	ALA	0	-0.017	-0.024	21.465	0.001	0.001	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.913	0.951	23.146	0.136	0.136	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.026	0.012	24.523	0.009	0.009	0.000	0.000	0.000	0.000
84	A	110	CYS	0	-0.062	-0.041	23.083	0.009	0.009	0.000	0.000	0.000	0.000
85	A	111	LEU	0	-0.036	-0.025	19.658	0.002	0.002	0.000	0.000	0.000	0.000
86	A	112	THR	0	-0.053	-0.016	23.446	0.011	0.011	0.000	0.000	0.000	0.000
87	A	113	MET	0	-0.021	-0.007	24.745	0.009	0.009	0.000	0.000	0.000	0.000
88	A	114	VAL	0	-0.016	0.009	26.591	0.001	0.001	0.000	0.000	0.000	0.000
89	A	115	VAL	0	-0.021	-0.011	25.797	0.000	0.000	0.000	0.000	0.000	0.000
90	A	116	THR	0	0.058	0.032	27.273	0.005	0.005	0.000	0.000	0.000	0.000
91	A	117	CYS	0	-0.038	-0.024	24.939	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	118	LYS	1	1.004	1.017	28.596	0.011	0.011	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.887	0.947	26.630	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	120	SER	0	-0.032	-0.021	30.430	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.027	0.006	31.986	0.002	0.002	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.069	-0.014	34.011	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.849	-0.913	34.541	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	124	THR	0	-0.029	-0.026	29.982	0.002	0.002	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.846	-0.940	27.788	0.021	0.021	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.763	0.849	28.952	0.020	0.020	0.000	0.000	0.000	0.000
101	A	127	MET	0	0.020	0.020	24.919	0.006	0.006	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.026	-0.015	27.846	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	129	PHE	0	0.008	-0.009	23.230	0.003	0.003	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.022	-0.022	28.821	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	131	VAL	0	-0.016	-0.013	29.484	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.025	-0.011	30.974	0.003	0.003	0.000	0.000	0.000	0.000
107	A	133	GLN	0	0.010	-0.009	31.601	0.003	0.003	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.040	0.018	30.582	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	135	PRO	0	0.007	0.028	29.286	0.004	0.004	0.000	0.000	0.000	0.000
110	A	136	GLN	0	0.087	0.026	32.357	0.001	0.001	0.000	0.000	0.000	0.000
111	A	137	VAL	0	0.010	0.005	30.480	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	LEU	0	-0.005	-0.009	27.519	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	139	GLN	0	-0.015	-0.004	31.496	0.003	0.003	0.000	0.000	0.000	0.000
114	A	140	SER	0	0.036	0.029	34.355	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.089	-0.005	30.084	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	ARG	1	0.956	0.966	31.842	0.059	0.059	0.000	0.000	0.000	0.000
117	A	143	VAL	0	0.007	0.012	27.993	0.006	0.006	0.000	0.000	0.000	0.000
118	A	144	VAL	0	0.006	-0.013	29.830	0.005	0.005	0.000	0.000	0.000	0.000
119	A	145	ALA	0	-0.018	0.003	32.307	0.005	0.005	0.000	0.000	0.000	0.000
120	A	146	ASN	0	-0.010	-0.015	34.406	0.005	0.005	0.000	0.000	0.000	0.000
121	A	147	LYS	1	0.974	1.000	34.041	0.041	0.041	0.000	0.000	0.000	0.000
122	A	148	TYR	0	-0.019	-0.006	32.129	0.002	0.002	0.000	0.000	0.000	0.000
123	A	149	SER	0	0.014	0.012	27.894	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	150	SER	0	0.039	0.045	29.764	0.004	0.004	0.000	0.000	0.000	0.000
125	A	151	VAL	0	0.012	0.034	25.042	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	ASN	0	0.045	0.013	26.022	0.007	0.007	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.104	0.034	24.909	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	154	VAL	0	0.044	0.022	22.369	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.865	0.944	21.246	0.042	0.042	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.059	-0.024	20.476	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.042	0.030	19.713	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.893	0.953	12.484	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	159	ALA	0	0.000	-0.008	17.354	0.013	0.013	0.000	0.000	0.000	0.000
134	A	160	PRO	0	-0.001	-0.002	19.894	0.000	0.000	0.000	0.000	0.000	0.000
135	A	161	GLU	-1	-0.848	-0.921	21.580	0.075	0.075	0.000	0.000	0.000	0.000
136	A	162	LYS	1	0.957	0.985	19.393	-0.138	-0.138	0.000	0.000	0.000	0.000
137	A	163	ILE	0	-0.075	-0.027	22.051	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	164	PRO	0	0.049	0.026	25.664	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	165	GLY	0	-0.013	-0.006	29.299	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	166	SER	0	-0.037	-0.022	32.164	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.098	0.056	31.728	0.004	0.004	0.000	0.000	0.000	0.000
142	A	168	THR	0	-0.027	-0.017	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.020	-0.005	26.139	0.004	0.004	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.909	-0.964	25.757	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	171	TYR	0	-0.051	-0.028	19.354	0.003	0.003	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.923	0.987	16.637	0.065	0.065	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.024	0.009	19.440	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	174	ASN	0	-0.045	-0.047	13.427	0.037	0.037	0.000	0.000	0.000	0.000
149	A	175	PHE	0	-0.003	0.024	10.601	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.026	0.018	16.011	0.023	0.023	0.000	0.000	0.000	0.000
151	A	177	SER	0	0.027	0.019	16.509	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	178	LEU	0	-0.021	0.001	18.475	0.027	0.027	0.000	0.000	0.000	0.000
153	A	179	THR	0	-0.036	-0.058	20.956	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.012	0.022	23.064	0.015	0.015	0.000	0.000	0.000	0.000
155	A	181	VAL	0	-0.037	-0.032	26.510	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	182	PRO	0	0.076	0.048	28.432	0.007	0.007	0.000	0.000	0.000	0.000
157	A	183	ARG	1	1.091	1.046	31.915	0.074	0.074	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.846	0.916	30.118	0.119	0.119	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.903	-0.949	31.620	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	186	VAL	0	-0.058	-0.020	27.383	0.002	0.002	0.000	0.000	0.000	0.000
161	A	187	TYR	0	-0.049	-0.041	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.954	0.982	27.944	0.083	0.083	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.011	0.014	30.672	0.005	0.005	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.017	0.016	32.344	0.000	0.000	0.000	0.000	0.000	0.000
165	A	191	THR	0	0.047	-0.014	31.960	0.001	0.001	0.000	0.000	0.000	0.000
166	A	192	ALA	0	0.001	0.002	33.851	0.002	0.002	0.000	0.000	0.000	0.000
167	A	193	ALA	0	0.050	0.025	36.641	0.002	0.002	0.000	0.000	0.000	0.000
168	A	194	LEU	0	-0.020	-0.004	29.930	0.000	0.000	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.920	0.954	34.119	0.029	0.029	0.000	0.000	0.000	0.000
170	A	196	VAL	0	-0.017	0.015	36.595	0.003	0.003	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.035	-0.020	38.749	0.000	0.000	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.044	0.009	41.041	0.001	0.001	0.000	0.000	0.000	0.000
173	A	199	SER	0	0.004	-0.001	43.445	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	200	SER	0	-0.016	0.000	45.782	0.000	0.000	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.031	-0.019	41.458	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	202	TYR	0	-0.013	-0.001	38.616	0.002	0.002	0.000	0.000	0.000	0.000
177	A	203	ASN	0	0.036	0.029	33.185	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.014	-0.024	32.816	0.001	0.001	0.000	0.000	0.000	0.000
179	A	205	ALA	0	0.060	0.030	29.737	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.022	-0.005	25.576	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	207	ASN	0	0.030	0.029	23.811	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.013	-0.012	19.127	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	209	THR	0	0.015	0.014	18.089	0.009	0.009	0.000	0.000	0.000	0.000
184	A	210	ILE	0	-0.056	-0.050	12.889	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	211	ASP	-1	-0.810	-0.908	11.063	-0.114	-0.114	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.068	-0.049	7.729	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	213	GLU	-1	-0.859	-0.931	2.820	-6.631	-5.424	0.260	-0.685	-0.782	-0.003
188	A	214	VAL	0	-0.005	-0.017	3.753	-0.789	-0.544	0.005	-0.066	-0.183	0.000
189	A	215	ASP	-1	-0.803	-0.908	2.922	2.925	3.884	0.102	-0.361	-0.700	0.001
190	A	216	PRO	0	-0.017	-0.017	4.624	-1.555	-1.468	0.000	-0.030	-0.057	0.000
191	A	217	LYS	1	0.954	0.978	7.103	-1.659	-1.659	0.000	0.000	0.000	0.000
192	A	218	SER	0	-0.017	0.007	6.548	-0.354	-0.354	0.000	0.000	0.000	0.000
193	A	219	PRO	0	0.018	0.007	8.300	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	220	LEU	0	-0.015	-0.026	8.578	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.026	-0.002	9.417	-0.146	-0.146	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.935	0.969	11.093	-0.486	-0.486	0.000	0.000	0.000	0.000
197	A	223	SER	0	-0.059	-0.011	14.157	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.038	-0.005	10.334	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	225	SER	0	0.029	0.013	14.718	0.012	0.012	0.000	0.000	0.000	0.000
200	A	226	LYS	1	0.929	0.963	13.893	-0.268	-0.268	0.000	0.000	0.000	0.000
201	A	227	SER	0	-0.045	-0.013	14.952	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	228	ASP	-1	-0.842	-0.940	15.627	0.163	0.163	0.000	0.000	0.000	0.000
203	A	229	SER	0	-0.050	-0.028	14.875	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.019	0.020	11.383	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	231	TYR	0	0.018	0.009	9.114	0.057	0.057	0.000	0.000	0.000	0.000
206	A	232	TYR	0	0.000	-0.001	11.274	-0.101	-0.101	0.000	0.000	0.000	0.000
207	A	233	ALA	0	0.010	0.011	13.545	0.043	0.043	0.000	0.000	0.000	0.000
208	A	234	ASN	0	0.002	-0.009	15.652	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	235	LEU	0	-0.005	-0.007	19.364	0.004	0.004	0.000	0.000	0.000	0.000
210	A	236	PHE	0	0.015	0.015	21.231	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.022	-0.012	23.958	0.001	0.001	0.000	0.000	0.000	0.000
212	A	238	HIS	0	-0.028	-0.015	26.486	0.000	0.000	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.038	-0.039	27.120	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	240	GLY	0	0.036	0.013	30.984	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	241	LEU	0	0.014	0.026	34.771	0.003	0.003	0.000	0.000	0.000	0.000
216	A	242	MET	0	-0.077	-0.028	38.137	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.038	0.014	40.735	0.002	0.002	0.000	0.000	0.000	0.000
218	A	244	THR	0	0.023	0.026	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	VAL	0	-0.038	-0.029	45.582	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	ASP	-1	-0.914	-0.953	48.867	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	247	LYS	1	0.877	0.926	50.096	0.029	0.029	0.000	0.000	0.000	0.000
222	A	248	LYS	1	0.994	1.000	53.090	0.020	0.020	0.000	0.000	0.000	0.000
223	A	249	GLY	0	0.087	0.052	54.154	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	LYS	1	0.988	0.991	51.845	0.014	0.014	0.000	0.000	0.000	0.000
225	A	251	LYS	1	1.009	0.973	47.200	0.016	0.016	0.000	0.000	0.000	0.000
226	A	252	VAL	0	-0.096	-0.015	44.833	0.000	0.000	0.000	0.000	0.000	0.000
227	A	253	THR	0	0.016	0.010	46.110	0.000	0.000	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.151	0.052	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	255	ASP	-1	-0.766	-0.859	41.563	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	256	LYS	1	0.840	0.905	42.382	0.025	0.025	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.045	-0.027	40.009	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.752	-0.886	37.583	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	259	ARG	1	0.920	0.960	38.072	0.033	0.033	0.000	0.000	0.000	0.000
234	A	260	LYS	1	0.815	0.898	39.642	0.034	0.034	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.064	0.047	33.732	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.989	0.988	35.061	0.042	0.042	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.914	0.965	35.613	0.045	0.045	0.000	0.000	0.000	0.000
238	A	264	LEU	0	-0.021	0.009	33.864	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	265	ASP	-1	-0.902	-0.953	32.778	-0.095	-0.095	0.000	0.000	0.000	0.000
240	A	266	LEU	0	0.005	-0.010	28.880	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	267	SER	0	-0.063	-0.065	25.370	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	268	VAL	0	0.019	0.013	22.025	0.004	0.004	0.000	0.000	0.000	0.000
243	A	269	GLY	0	-0.004	-0.017	20.085	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	270	LEU	0	0.012	-0.012	14.087	0.020	0.020	0.000	0.000	0.000	0.000
245	A	271	SER	0	0.099	0.029	18.128	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	272	ASP	-1	-0.771	-0.861	16.960	-0.276	-0.276	0.000	0.000	0.000	0.000
247	A	273	VAL	0	0.019	0.028	18.874	0.005	0.005	0.000	0.000	0.000	0.000
248	A	274	LEU	0	-0.032	-0.016	22.316	0.017	0.017	0.000	0.000	0.000	0.000
249	A	275	GLY	0	0.082	0.044	18.907	0.016	0.016	0.000	0.000	0.000	0.000
250	A	276	PRO	0	-0.033	-0.008	15.510	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	277	SER	0	0.004	-0.005	17.674	0.043	0.043	0.000	0.000	0.000	0.000
252	A	278	VAL	0	-0.014	-0.008	19.673	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.012	0.006	21.780	0.017	0.017	0.000	0.000	0.000	0.000
254	A	280	VAL	0	0.002	-0.001	24.178	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	281	LYS	1	0.966	0.968	26.903	0.115	0.115	0.000	0.000	0.000	0.000
256	A	282	ALA	0	-0.013	0.012	29.353	0.000	0.000	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.841	0.921	27.596	0.118	0.118	0.000	0.000	0.000	0.000
258	A	284	GLY	0	0.082	0.061	33.929	0.003	0.003	0.000	0.000	0.000	0.000
259	A	285	ALA	0	-0.022	-0.024	37.079	0.000	0.000	0.000	0.000	0.000	0.000
260	A	286	ARG	1	0.971	0.994	36.007	0.071	0.071	0.000	0.000	0.000	0.000
261	A	287	THR	0	-0.045	-0.031	39.490	0.002	0.002	0.000	0.000	0.000	0.000
262	A	288	ARG	1	1.006	0.979	41.497	0.034	0.034	0.000	0.000	0.000	0.000
263	A	289	LEU	0	0.027	0.018	41.535	0.000	0.000	0.000	0.000	0.000	0.000
264	A	290	LEU	0	0.058	0.019	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	291	ALA	0	-0.069	-0.024	37.360	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	292	PRO	0	0.056	0.031	38.441	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	293	PHE	0	-0.009	0.018	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	294	PHE	0	-0.024	-0.012	30.953	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	295	SER	0	0.064	0.043	33.127	0.005	0.005	0.000	0.000	0.000	0.000
270	A	296	SER	0	0.023	-0.003	35.576	0.000	0.000	0.000	0.000	0.000	0.000
271	A	297	SER	0	-0.009	0.003	34.374	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	298	GLY	0	-0.043	-0.036	34.219	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	299	THR	0	0.010	0.006	29.461	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	300	ALA	0	0.037	0.026	29.191	0.007	0.007	0.000	0.000	0.000	0.000
275	A	301	CYS	0	-0.031	0.007	25.308	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	302	TYR	0	0.049	0.008	24.736	0.014	0.014	0.000	0.000	0.000	0.000
277	A	303	PRO	0	0.046	0.020	22.603	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	304	ILE	0	0.046	0.022	17.360	0.015	0.015	0.000	0.000	0.000	0.000
279	A	305	SER	0	-0.019	-0.005	20.397	0.018	0.018	0.000	0.000	0.000	0.000
280	A	306	ASN	0	-0.033	-0.029	21.568	0.019	0.019	0.000	0.000	0.000	0.000
281	A	307	ALA	0	-0.034	0.006	22.716	0.009	0.009	0.000	0.000	0.000	0.000
282	A	308	SER	0	0.010	-0.015	20.045	0.013	0.013	0.000	0.000	0.000	0.000
283	A	309	PRO	0	0.058	0.021	19.632	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	310	GLN	0	0.045	0.014	17.520	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	311	VAL	0	0.031	0.031	15.353	0.001	0.001	0.000	0.000	0.000	0.000
286	A	312	ALA	0	0.000	-0.011	14.636	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	313	LYS	1	0.831	0.907	14.725	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.007	0.010	9.838	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	315	LEU	0	-0.002	-0.021	9.917	-0.098	-0.098	0.000	0.000	0.000	0.000
290	A	316	TRP	0	-0.067	-0.007	11.454	-0.063	-0.063	0.000	0.000	0.000	0.000
291	A	317	SER	0	-0.048	-0.004	7.869	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	318	GLN	0	-0.007	0.006	4.533	-0.647	-0.499	-0.001	-0.005	-0.142	0.000
293	A	319	THR	0	-0.050	-0.005	5.248	0.605	0.605	0.000	0.000	0.000	0.000
294	A	320	ALA	0	0.069	0.027	7.669	0.111	0.111	0.000	0.000	0.000	0.000
295	A	321	ARG	1	0.867	0.928	10.362	0.640	0.640	0.000	0.000	0.000	0.000
296	A	322	LEU	0	-0.027	-0.014	13.390	0.034	0.034	0.000	0.000	0.000	0.000
297	A	323	ARG	1	0.990	1.029	15.700	0.034	0.034	0.000	0.000	0.000	0.000
298	A	324	SER	0	-0.051	-0.036	17.079	0.016	0.016	0.000	0.000	0.000	0.000
299	A	325	VAL	0	0.004	-0.005	20.828	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.957	0.990	23.444	0.057	0.057	0.000	0.000	0.000	0.000
301	A	327	VAL	0	-0.014	-0.010	26.804	0.000	0.000	0.000	0.000	0.000	0.000
302	A	328	ILE	0	0.003	0.005	28.856	0.004	0.004	0.000	0.000	0.000	0.000
303	A	329	ILE	0	-0.050	-0.012	31.638	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	330	GLN	0	0.019	0.001	32.332	0.001	0.001	0.000	0.000	0.000	0.000
305	A	331	ALA	0	0.020	0.007	36.402	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.029	0.009	38.128	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	333	THR	0	0.008	-0.002	40.104	0.001	0.001	0.000	0.000	0.000	0.000
308	A	334	GLN	0	0.085	0.034	33.795	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	335	ARG	1	0.979	0.997	38.423	0.004	0.004	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.007	-0.008	41.596	0.001	0.001	0.000	0.000	0.000	0.000
311	A	337	VAL	0	-0.016	-0.015	34.702	0.001	0.001	0.000	0.000	0.000	0.000
312	A	338	ALA	0	0.010	0.006	37.798	0.001	0.001	0.000	0.000	0.000	0.000
313	A	339	VAL	0	-0.012	0.004	38.791	0.002	0.002	0.000	0.000	0.000	0.000
314	A	340	THR	0	-0.111	-0.051	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	341	ALA	0	0.041	0.027	37.356	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	342	ASP	-1	-0.861	-0.924	32.798	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	343	HIS	0	-0.052	-0.029	35.523	0.003	0.003	0.000	0.000	0.000	0.000
318	A	344	GLU	-1	-0.915	-0.975	29.206	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	345	VAL	0	0.018	0.000	32.271	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	346	THR	0	-0.034	-0.004	30.362	0.000	0.000	0.000	0.000	0.000	0.000
321	A	347	SER	0	-0.046	-0.019	25.815	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	348	THR	0	0.008	-0.005	25.437	0.004	0.004	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.927	0.964	25.430	0.102	0.102	0.000	0.000	0.000	0.000
324	A	350	ILE	0	0.051	0.018	19.037	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	351	GLU	-1	-0.921	-0.940	22.185	-0.170	-0.170	0.000	0.000	0.000	0.000
326	A	352	LYS	1	0.995	0.984	19.901	0.218	0.218	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.931	1.040	15.629	0.302	0.302	0.000	0.000	0.000	0.000
328	A	354	HIS	0	-0.135	-0.098	12.277	-0.127	-0.127	0.000	0.000	0.000	0.000
329	A	355	THR	0	0.106	0.101	10.175	-0.100	-0.100	0.000	0.000	0.000	0.000
330	A	356	ILE	0	-0.115	-0.025	12.931	0.021	0.021	0.000	0.000	0.000	0.000
331	A	357	ALA	0	0.068	0.001	14.125	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	358	LYS	1	0.968	0.975	10.571	0.827	0.827	0.000	0.000	0.000	0.000
333	A	359	TYR	0	0.004	-0.003	10.186	0.120	0.120	0.000	0.000	0.000	0.000
334	A	360	ASN	0	-0.015	-0.012	12.150	-0.077	-0.077	0.000	0.000	0.000	0.000
335	A	361	PRO	0	0.009	0.001	13.147	0.031	0.031	0.000	0.000	0.000	0.000
336	A	362	PHE	0	0.052	0.042	15.918	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.995	1.007	17.136	0.230	0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ALA)