FMO DATABASE

FMODB ID: 1669Z

Calculation Name: 4Q1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SZF9

Base Structure: X-ray

Registration Date: 2023-09-27

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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4979788.838086
FMO2-HF: Nuclear repulsion	4851276.998027
FMO2-HF: Total energy	-128511.840058
FMO2-MP2: Total energy	-128889.479873

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:1:MET)

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

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.
-3.56	-6.203	17.201	-5.891	-8.663	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.014

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	3	SER	0	-0.013	-0.009	3.603	-0.697	0.988	0.001	-0.710	-0.976	0.002
4	A	4	ILE	0	0.026	-0.003	5.394	0.046	0.120	-0.001	-0.003	-0.069	0.000
5	A	5	ILE	0	-0.017	-0.009	7.764	0.081	0.081	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.020	0.017	9.262	0.054	0.054	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.922	-0.935	10.761	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.062	-0.032	11.783	0.087	0.087	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.963	0.983	14.252	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.789	0.876	17.877	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.007	-0.006	14.519	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.003	0.008	17.762	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.006	17.230	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.825	0.909	17.768	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.024	0.012	17.829	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.001	-0.002	18.892	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.040	-0.002	20.593	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.019	0.005	19.862	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.039	-0.003	16.662	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	0.008	21.026	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.064	-0.047	24.139	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.056	0.033	25.749	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.899	-0.953	25.744	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.054	-0.034	27.354	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.791	0.890	30.102	0.062	0.062	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.058	0.029	31.302	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	0.001	28.315	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.839	-0.921	25.194	-0.143	-0.143	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.017	-0.017	26.919	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.897	-0.937	26.646	-0.136	-0.136	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.062	-0.031	22.467	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.021	0.013	22.908	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.032	0.013	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.943	0.975	20.762	0.204	0.204	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.000	0.006	15.868	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.018	0.009	21.201	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.015	22.661	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.002	-0.002	15.920	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.013	0.002	19.685	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	-0.005	21.104	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.016	-0.008	20.056	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	-0.001	16.002	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.885	0.958	19.904	0.087	0.087	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.018	-0.019	23.200	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.956	-0.959	17.226	-0.286	-0.286	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.040	-0.013	21.002	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.828	0.928	14.202	0.229	0.229	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.906	-0.939	20.211	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.016	-0.001	19.610	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.005	-0.004	21.661	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.014	0.007	21.949	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.001	0.007	22.402	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.043	0.014	22.620	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.020	-0.015	23.798	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.085	0.025	25.654	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.003	0.014	27.870	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.046	0.025	30.811	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.023	0.010	29.637	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.804	-0.884	31.607	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.022	0.004	33.360	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.055	-0.020	33.621	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.021	-0.012	34.752	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.830	0.903	36.633	0.052	0.052	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.029	-0.001	39.346	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.005	0.019	40.246	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.017	0.007	38.320	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.025	-0.023	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.957	0.983	35.680	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.993	0.991	29.848	0.026	0.026	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.072	0.056	34.830	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.849	0.897	33.279	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.872	-0.927	37.951	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.020	-0.022	37.046	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.795	-0.892	39.043	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.923	-0.964	40.585	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.091	-0.053	33.807	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.017	-0.022	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.009	0.019	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	-0.004	36.035	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	0.006	34.242	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.003	0.002	35.239	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.030	-0.011	38.039	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.009	-0.030	34.550	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.030	-0.020	33.064	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.043	0.018	34.074	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.028	-0.015	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	-0.014	27.485	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.017	0.012	30.643	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.042	0.037	32.372	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.002	0.017	29.696	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.023	-0.039	24.302	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.959	-0.974	29.663	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.017	-0.020	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.879	0.941	28.002	0.115	0.115	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.005	-0.015	24.406	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.004	0.009	29.389	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.973	-0.974	30.673	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.076	-0.038	26.769	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.025	-0.005	29.957	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.059	-0.022	26.499	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.977	0.988	30.791	0.055	0.055	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.029	0.011	29.369	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.017	0.009	31.327	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.006	0.009	31.276	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.011	-0.015	31.008	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.032	-0.020	32.104	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.013	0.000	29.448	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.020	0.016	32.694	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.018	-0.043	30.992	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.046	0.031	32.383	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.870	-0.942	34.601	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.062	-0.041	29.185	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.012	-0.004	33.022	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.872	-0.926	35.012	0.021	0.021	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.901	0.934	36.613	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.892	-0.951	37.182	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.907	0.962	37.362	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.010	0.015	28.733	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.018	-0.004	33.149	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.053	0.027	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.023	0.024	32.310	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.841	0.917	26.958	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.008	30.915	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.001	-0.009	33.417	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.013	0.002	27.723	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.034	-0.015	26.880	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.035	-0.019	29.622	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.005	-0.013	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.035	-0.011	24.654	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.965	0.991	28.193	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.072	-0.039	30.211	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.027	-0.004	28.531	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.032	-0.002	29.457	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.004	-0.009	25.431	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.061	-0.030	26.413	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.019	0.018	26.854	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.031	-0.028	26.413	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.052	-0.042	27.514	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.802	-0.915	29.819	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.020	-0.012	31.518	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.799	-0.921	33.003	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.057	-0.026	35.866	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.063	-0.034	38.436	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.022	-0.004	34.905	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.046	0.018	35.482	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.882	-0.939	33.573	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.896	-0.947	26.485	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.015	0.007	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.959	0.999	31.433	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.110	-0.078	25.958	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.045	0.038	26.410	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.802	-0.898	21.656	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.054	0.016	22.925	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.798	-0.887	19.536	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.017	-0.016	21.629	0.016	0.016	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.036	0.036	24.088	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.043	0.016	21.270	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.006	0.001	20.617	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.032	-0.020	21.562	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.030	0.020	23.633	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.001	-0.003	19.389	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.027	-0.026	21.386	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.028	0.007	23.539	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.012	-0.009	21.958	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.826	-0.896	22.188	0.050	0.050	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.014	-0.004	19.399	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.826	-0.899	15.217	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.013	-0.021	12.741	0.034	0.034	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.027	0.005	14.567	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.008	-0.010	12.370	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.029	-0.016	13.615	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.024	0.015	12.894	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.029	-0.049	13.177	0.025	0.025	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.790	-0.888	15.141	-0.198	-0.198	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.043	-0.013	13.775	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.013	-0.029	7.647	0.071	0.071	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.055	0.029	8.465	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.049	-0.018	9.468	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.028	-0.019	5.506	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	192	VAL	0	-0.002	0.014	7.181	0.053	0.053	0.000	0.000	0.000	0.000
181	A	193	ALA	0	0.045	0.026	2.458	0.753	-1.998	6.473	-1.535	-2.186	0.004
182	A	194	GLU	-1	-0.917	-0.969	4.116	1.284	2.202	0.054	-0.171	-0.800	-0.001
183	A	195	ALA	0	0.009	0.008	6.022	-0.501	-0.489	-0.001	-0.004	-0.006	0.000
184	A	196	SER	0	0.001	0.009	9.699	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	197	ALA	0	0.040	0.016	12.523	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	198	GLY	0	-0.017	-0.031	14.318	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.054	-0.020	15.601	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	200	PRO	0	-0.035	-0.022	17.517	0.001	0.001	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.888	-0.946	16.809	0.297	0.297	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.036	0.006	13.121	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	218	MET	0	0.097	0.048	15.639	0.003	0.003	0.000	0.000	0.000	0.000
192	A	219	LEU	0	0.067	0.037	17.342	0.024	0.024	0.000	0.000	0.000	0.000
193	A	220	THR	0	0.014	-0.004	19.745	0.017	0.017	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.819	0.890	15.607	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	222	ILE	0	0.048	0.034	14.819	0.022	0.022	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.061	-0.033	16.843	0.018	0.018	0.000	0.000	0.000	0.000
197	A	224	ALA	0	0.018	0.006	18.544	0.002	0.002	0.000	0.000	0.000	0.000
198	A	225	ALA	0	0.047	0.024	14.695	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	LYS	1	0.923	0.972	16.686	-0.144	-0.144	0.000	0.000	0.000	0.000
200	A	227	ARG	1	0.900	0.956	18.876	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.051	0.015	17.238	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.044	0.024	16.108	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	230	HIS	0	-0.071	-0.015	17.769	0.004	0.004	0.000	0.000	0.000	0.000
204	A	231	SER	0	-0.040	-0.023	20.684	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	232	GLY	0	-0.039	-0.035	17.766	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	233	ALA	0	-0.009	0.020	16.088	0.005	0.005	0.000	0.000	0.000	0.000
207	A	234	ASN	0	0.032	0.017	10.672	0.083	0.083	0.000	0.000	0.000	0.000
208	A	235	THR	0	-0.003	-0.017	11.656	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	236	VAL	0	0.014	0.019	8.072	0.159	0.159	0.000	0.000	0.000	0.000
210	A	237	ILE	0	-0.054	-0.017	9.366	-0.139	-0.139	0.000	0.000	0.000	0.000
211	A	238	ALA	0	0.066	0.030	8.546	0.026	0.026	0.000	0.000	0.000	0.000
212	A	239	SER	0	0.040	0.038	9.825	0.042	0.042	0.000	0.000	0.000	0.000
213	A	240	GLY	0	0.011	-0.016	11.963	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	241	ARG	1	0.860	0.899	14.448	0.209	0.209	0.000	0.000	0.000	0.000
215	A	242	GLU	-1	-0.887	-0.912	9.154	-0.964	-0.964	0.000	0.000	0.000	0.000
216	A	243	ARG	1	0.860	0.895	12.761	0.416	0.416	0.000	0.000	0.000	0.000
217	A	244	ASP	-1	-0.826	-0.888	13.005	-0.489	-0.489	0.000	0.000	0.000	0.000
218	A	245	VAL	0	0.045	0.024	9.915	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	246	LEU	0	0.001	-0.010	11.223	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	247	LEU	0	0.022	0.015	13.312	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	248	ARG	1	0.803	0.898	8.054	1.202	1.202	0.000	0.000	0.000	0.000
222	A	249	LEU	0	-0.028	0.013	7.267	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	250	ALA	0	-0.018	-0.014	9.619	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	251	SER	0	-0.049	-0.033	10.513	0.007	0.007	0.000	0.000	0.000	0.000
225	A	252	GLY	0	-0.011	-0.006	8.166	0.082	0.082	0.000	0.000	0.000	0.000
226	A	253	GLU	-1	-0.806	-0.889	5.407	-2.793	-2.793	0.000	0.000	0.000	0.000
227	A	254	ALA	0	-0.027	-0.019	2.151	2.322	-1.919	10.532	-2.760	-3.532	0.000
228	A	255	ILE	0	0.026	0.004	3.083	-3.070	-1.834	0.146	-0.643	-0.739	-0.005
229	A	256	GLY	0	-0.009	0.005	4.697	0.557	0.654	-0.001	-0.007	-0.088	0.000
230	A	257	THR	0	-0.040	-0.035	4.155	-0.140	0.060	-0.001	-0.036	-0.163	0.000
231	A	258	GLN	0	0.033	0.025	4.039	-0.778	-0.651	-0.001	-0.022	-0.104	0.000
232	A	259	LEU	0	-0.042	-0.036	7.127	0.102	0.102	0.000	0.000	0.000	0.000
233	A	260	ILE	0	0.023	0.013	7.156	-0.137	-0.137	0.000	0.000	0.000	0.000
234	A	261	ALA	0	0.010	0.001	10.689	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	262	ARG	1	0.887	0.939	14.152	-0.309	-0.309	0.000	0.000	0.000	0.000
236	A	263	THR	0	0.002	0.016	16.193	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	264	ALA	0	0.048	0.015	17.263	0.000	0.000	0.000	0.000	0.000	0.000
238	A	265	ARG	1	0.940	0.964	18.266	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	266	MET	0	0.005	0.007	20.129	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	267	ALA	0	-0.014	-0.016	21.745	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	268	ALA	0	0.053	0.035	21.382	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	269	ARG	1	0.820	0.904	23.354	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	270	LYS	1	0.935	0.953	25.931	-0.098	-0.098	0.000	0.000	0.000	0.000
244	A	271	GLN	0	0.022	0.015	23.855	0.001	0.001	0.000	0.000	0.000	0.000
245	A	272	TRP	0	0.022	0.020	27.089	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	273	MET	0	-0.008	-0.002	28.882	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	274	ALA	0	-0.049	-0.035	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	275	ASP	-1	-0.945	-0.964	30.889	0.066	0.066	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.845	0.911	30.859	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.047	0.001	35.083	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	278	GLN	0	-0.059	-0.007	37.278	0.001	0.001	0.000	0.000	0.000	0.000
252	A	279	VAL	0	0.021	-0.014	41.042	0.000	0.000	0.000	0.000	0.000	0.000
253	A	280	ARG	1	0.885	0.936	43.124	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	281	GLY	0	0.040	0.016	45.135	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	282	HIS	0	-0.049	-0.012	43.805	0.002	0.002	0.000	0.000	0.000	0.000
256	A	283	VAL	0	0.008	0.008	42.750	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	284	VAL	0	0.011	0.014	44.475	0.002	0.002	0.000	0.000	0.000	0.000
258	A	285	ILE	0	0.002	-0.005	40.838	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	286	ASP	-1	-0.781	-0.886	45.235	0.024	0.024	0.000	0.000	0.000	0.000
260	A	287	ALA	0	0.050	0.013	44.329	0.001	0.001	0.000	0.000	0.000	0.000
261	A	288	GLY	0	0.079	0.047	43.063	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	ALA	0	-0.041	-0.018	41.828	0.000	0.000	0.000	0.000	0.000	0.000
263	A	290	VAL	0	0.002	-0.001	39.619	0.001	0.001	0.000	0.000	0.000	0.000
264	A	291	ASP	-1	-0.901	-0.951	38.446	0.036	0.036	0.000	0.000	0.000	0.000
265	A	292	LYS	1	0.872	0.916	37.370	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	293	LEU	0	-0.019	-0.014	35.504	0.000	0.000	0.000	0.000	0.000	0.000
267	A	294	THR	0	-0.063	-0.024	33.945	0.004	0.004	0.000	0.000	0.000	0.000
268	A	295	ALA	0	0.019	0.019	32.959	0.003	0.003	0.000	0.000	0.000	0.000
269	A	296	GLY	0	-0.040	-0.024	32.834	0.000	0.000	0.000	0.000	0.000	0.000
270	A	297	GLY	0	0.032	0.025	31.108	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	298	LYS	1	0.920	0.968	31.982	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	299	SER	0	0.045	0.018	34.707	0.004	0.004	0.000	0.000	0.000	0.000
273	A	300	LEU	0	0.009	0.024	36.203	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	LEU	0	0.025	0.001	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	302	PRO	0	0.095	0.036	42.231	0.002	0.002	0.000	0.000	0.000	0.000
276	A	303	ILE	0	0.019	0.024	45.090	0.001	0.001	0.000	0.000	0.000	0.000
277	A	304	GLY	0	-0.032	-0.022	44.524	0.000	0.000	0.000	0.000	0.000	0.000
278	A	305	VAL	0	-0.020	-0.004	44.739	0.002	0.002	0.000	0.000	0.000	0.000
279	A	306	VAL	0	-0.021	-0.015	46.888	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	307	ALA	0	-0.022	-0.025	48.943	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	308	VAL	0	-0.007	0.015	48.115	0.001	0.001	0.000	0.000	0.000	0.000
282	A	309	GLN	0	-0.035	-0.015	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	310	GLY	0	0.043	0.028	48.563	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	VAL	0	-0.057	-0.039	48.545	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	312	PHE	0	0.007	0.001	43.620	0.002	0.002	0.000	0.000	0.000	0.000
286	A	313	ALA	0	-0.022	-0.005	44.005	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	314	ARG	1	0.835	0.896	38.939	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	315	GLY	0	0.031	0.002	37.784	0.000	0.000	0.000	0.000	0.000	0.000
289	A	316	GLU	-1	-0.853	-0.918	37.401	0.032	0.032	0.000	0.000	0.000	0.000
290	A	317	VAL	0	-0.013	-0.004	34.289	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	318	ILE	0	0.024	0.018	37.444	0.000	0.000	0.000	0.000	0.000	0.000
292	A	319	ALA	0	0.045	0.019	38.519	0.001	0.001	0.000	0.000	0.000	0.000
293	A	320	CYS	0	-0.047	-0.026	39.107	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	321	VAL	0	0.004	-0.003	40.694	0.003	0.003	0.000	0.000	0.000	0.000
295	A	322	ASN	0	0.027	0.023	42.972	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	323	ASP	-1	-0.898	-0.969	44.796	0.028	0.028	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.017	0.002	46.258	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	GLY	0	0.015	0.009	47.124	0.001	0.001	0.000	0.000	0.000	0.000
299	A	326	ARG	1	0.876	0.930	37.803	-0.055	-0.055	0.000	0.000	0.000	0.000
300	A	327	GLU	-1	-0.797	-0.887	37.931	0.051	0.051	0.000	0.000	0.000	0.000
301	A	328	VAL	0	-0.007	-0.010	38.094	0.003	0.003	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.002	0.012	35.387	0.003	0.003	0.000	0.000	0.000	0.000
303	A	330	ARG	1	0.855	0.927	33.508	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	331	GLY	0	0.036	-0.002	33.985	0.003	0.003	0.000	0.000	0.000	0.000
305	A	332	ILE	0	-0.039	-0.001	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	THR	0	-0.035	-0.015	36.096	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	334	ASN	0	0.018	-0.010	37.903	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	TYR	0	0.009	-0.006	40.535	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.002	-0.001	44.091	0.002	0.002	0.000	0.000	0.000	0.000
310	A	337	SER	0	0.055	0.016	46.522	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	338	ALA	0	0.002	-0.009	48.423	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	GLU	-1	-0.764	-0.860	46.983	0.012	0.012	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.014	-0.004	46.566	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.919	0.944	48.431	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	342	LEU	0	-0.010	0.014	51.930	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ILE	0	0.000	0.008	46.457	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	GLN	0	-0.040	-0.011	48.992	0.000	0.000	0.000	0.000	0.000	0.000
318	A	345	ARG	1	0.775	0.875	49.159	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	346	LYS	1	0.982	1.011	50.080	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.017	0.005	48.011	0.001	0.001	0.000	0.000	0.000	0.000
321	A	348	SER	0	0.025	-0.008	44.109	0.000	0.000	0.000	0.000	0.000	0.000
322	A	349	GLY	0	-0.032	-0.009	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	350	GLU	-1	-0.928	-0.969	49.155	0.006	0.006	0.000	0.000	0.000	0.000
324	A	351	ILE	0	-0.049	-0.019	46.046	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	GLU	-1	-0.931	-0.953	50.095	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	353	ALA	0	-0.012	-0.010	51.405	0.000	0.000	0.000	0.000	0.000	0.000
327	A	354	VAL	0	-0.088	-0.040	53.025	0.000	0.000	0.000	0.000	0.000	0.000
328	A	355	LEU	0	-0.041	-0.026	49.149	0.001	0.001	0.000	0.000	0.000	0.000
329	A	356	GLY	0	-0.009	0.014	53.282	0.000	0.000	0.000	0.000	0.000	0.000
330	A	357	TYR	0	-0.064	-0.053	48.252	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	358	MET	0	-0.017	-0.018	44.475	0.001	0.001	0.000	0.000	0.000	0.000
332	A	359	LEU	0	0.005	0.010	42.690	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	GLU	-1	-0.758	-0.864	37.874	0.008	0.008	0.000	0.000	0.000	0.000
334	A	361	PRO	0	-0.001	0.018	39.734	0.001	0.001	0.000	0.000	0.000	0.000
335	A	362	GLU	-1	-0.920	-0.979	37.124	0.010	0.010	0.000	0.000	0.000	0.000
336	A	363	LEU	0	0.005	0.017	40.215	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	364	ILE	0	0.025	0.007	35.372	0.001	0.001	0.000	0.000	0.000	0.000
338	A	365	HIS	0	0.067	0.036	31.550	0.004	0.004	0.000	0.000	0.000	0.000
339	A	366	ARG	1	0.899	0.939	27.138	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	367	ASP	-1	-0.905	-0.962	28.414	0.023	0.023	0.000	0.000	0.000	0.000
341	A	368	ASN	0	-0.048	-0.020	28.906	0.006	0.006	0.000	0.000	0.000	0.000
342	A	369	LEU	0	0.036	0.027	31.103	0.001	0.001	0.000	0.000	0.000	0.000
343	A	370	VAL	0	-0.043	-0.022	28.512	0.003	0.003	0.000	0.000	0.000	0.000
344	A	371	LEU	0	0.004	0.004	30.781	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	372	VAL	0	-0.035	-0.027	31.977	0.005	0.005	0.000	0.000	0.000	0.000

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