FMO DATABASE

FMODB ID: 8NNQY

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	OptAll
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	-5001054.526559
FMO2-HF: Nuclear repulsion	4872541.19975
FMO2-HF: Total energy	-128513.326808
FMO2-MP2: Total energy	-128891.079199

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.
-7.207	-3.509	7.012	-3.747	-6.964	-0.009

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 : -0.026 / q_NPA : -0.015

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	-0.036	-0.034	3.881	0.075	1.632	-0.015	-0.680	-0.862	0.001
4	A	4	ILE	0	0.010	-0.006	6.064	0.140	0.140	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.022	-0.008	8.525	0.079	0.079	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.023	0.030	9.936	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.815	-0.873	10.672	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.084	-0.044	12.307	0.076	0.076	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.877	0.933	14.662	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.762	0.874	18.315	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.001	14.654	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.009	0.000	17.976	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.014	16.994	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.814	0.903	17.840	0.061	0.061	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.017	0.009	17.869	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.019	0.005	18.913	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.044	-0.004	20.623	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.071	-0.033	20.455	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.048	0.000	16.508	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	0.004	20.720	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.072	-0.050	24.023	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.018	0.017	25.635	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.867	-0.939	25.300	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.076	-0.046	27.119	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.780	0.890	29.914	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.078	0.044	31.097	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.020	-0.003	28.251	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.796	-0.876	24.997	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.022	-0.022	26.818	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.850	-0.916	26.463	-0.168	-0.168	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.098	-0.042	22.523	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.004	0.000	22.982	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.042	0.027	24.906	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.884	0.937	20.360	0.235	0.235	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.035	-0.009	15.809	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.020	0.009	21.032	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.052	0.026	22.388	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.040	-0.028	15.654	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.016	-0.001	19.297	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	-0.001	20.741	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.026	-0.008	19.613	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.014	0.003	15.499	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.785	0.881	19.546	0.123	0.123	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.016	-0.011	23.184	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.922	-0.957	17.043	-0.365	-0.365	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.030	-0.006	21.233	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.805	0.915	14.645	0.300	0.300	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.847	-0.899	20.799	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.014	0.001	20.003	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.010	0.006	22.013	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.025	0.002	22.100	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.004	-0.003	22.456	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.034	0.024	22.607	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.016	-0.032	23.792	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.058	0.021	25.673	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.010	0.014	27.952	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.035	0.012	30.400	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.044	0.015	29.996	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.773	-0.863	31.917	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.020	0.016	33.597	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.063	-0.020	33.195	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.067	-0.037	33.930	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.844	0.904	35.646	0.070	0.070	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.009	0.016	39.506	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.002	0.014	40.339	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.018	0.003	38.426	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.007	0.002	37.360	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.941	0.967	35.480	0.032	0.032	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.912	0.956	28.677	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.038	0.039	34.860	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.831	0.893	33.217	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.815	-0.901	38.138	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.015	-0.016	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.807	-0.898	39.374	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.881	-0.953	40.699	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.073	-0.045	34.041	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.030	-0.032	36.585	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.006	0.008	38.517	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.019	-0.013	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.009	-0.004	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.011	0.004	35.272	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.006	-0.005	38.027	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.003	-0.007	34.742	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.019	-0.015	32.986	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.044	0.021	33.851	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.012	-0.004	34.840	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.022	27.244	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.000	0.004	30.565	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.048	0.034	32.324	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.018	0.008	29.940	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.006	-0.020	23.734	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.957	-0.980	29.286	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.029	-0.029	32.098	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.782	0.879	27.572	0.148	0.148	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.000	-0.013	24.147	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.006	0.011	29.068	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.884	-0.926	29.948	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.060	-0.034	25.952	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.006	0.005	29.389	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.040	-0.005	26.272	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.916	0.955	30.378	0.080	0.080	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.037	0.018	29.209	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.026	0.004	31.141	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.009	0.006	31.023	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.040	-0.023	31.415	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.017	-0.009	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.014	-0.006	30.292	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.032	-0.007	33.266	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.046	-0.048	31.202	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.033	0.027	32.355	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.821	-0.882	34.869	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.063	-0.034	29.340	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.011	-0.001	32.754	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.828	-0.891	35.092	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.832	0.883	36.893	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.829	-0.900	37.485	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.785	0.870	37.297	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.033	0.024	29.064	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.017	-0.003	33.392	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.056	0.024	34.981	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.027	0.032	32.500	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.812	0.879	26.694	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.049	31.263	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.004	-0.017	33.801	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	-0.005	27.986	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.011	-0.002	27.403	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.026	-0.006	29.842	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.005	-0.003	30.881	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.013	0.004	24.927	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.919	0.955	28.390	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.053	-0.023	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.004	0.007	29.037	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.035	-0.005	29.335	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.016	0.004	25.420	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.043	-0.023	26.902	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.011	26.899	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.019	-0.016	27.144	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.019	-0.020	27.567	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.800	-0.929	29.909	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.004	0.008	31.910	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.815	-0.933	33.532	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.043	-0.026	36.180	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.060	-0.026	38.979	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.028	0.002	35.082	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.037	0.007	35.773	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.871	-0.925	33.744	0.016	0.016	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.786	-0.872	25.899	0.020	0.020	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.006	0.013	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.908	0.968	31.834	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.033	26.424	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.001	0.010	26.726	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.767	-0.878	21.616	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.055	0.018	23.463	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.739	-0.826	20.369	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.058	-0.056	22.128	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.004	0.010	24.634	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.040	0.021	21.714	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.011	0.009	20.812	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.038	-0.011	21.746	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.035	0.016	23.771	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.006	0.002	19.575	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.067	-0.059	21.648	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.021	0.006	23.740	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.013	0.002	22.092	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.778	-0.835	22.388	0.051	0.051	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.003	0.001	19.401	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.798	-0.885	15.729	0.035	0.035	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.037	-0.016	12.865	0.043	0.043	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.034	-0.006	14.630	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.026	0.002	12.334	0.035	0.035	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.018	-0.011	13.978	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.036	0.026	12.850	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.002	-0.034	13.763	0.047	0.047	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.757	-0.829	15.151	-0.230	-0.230	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.004	0.018	13.629	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.004	-0.025	7.493	0.134	0.134	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.046	0.026	8.508	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.043	-0.011	9.878	0.002	0.002	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.002	0.013	5.414	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	192	VAL	0	-0.032	-0.030	7.661	0.218	0.218	0.000	0.000	0.000	0.000
181	A	193	ALA	0	0.041	0.037	2.810	-0.856	-1.072	2.352	-0.728	-1.408	0.004
182	A	194	GLU	-1	-0.859	-0.922	4.047	1.318	2.090	0.018	-0.168	-0.622	-0.001
183	A	195	ALA	0	-0.009	-0.001	6.139	-0.393	-0.393	0.000	0.000	0.000	0.000
184	A	196	SER	0	-0.019	-0.003	9.525	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	197	ALA	0	0.044	0.016	12.239	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	198	GLY	0	-0.021	-0.042	14.176	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.028	0.003	15.514	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	200	PRO	0	-0.033	-0.018	17.390	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.892	-0.944	16.755	0.365	0.365	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.049	-0.012	13.435	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	218	MET	0	0.103	0.073	16.197	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	219	LEU	0	0.014	-0.010	18.170	0.016	0.016	0.000	0.000	0.000	0.000
193	A	220	THR	0	0.019	-0.015	20.415	0.017	0.017	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.792	0.861	16.329	0.024	0.024	0.000	0.000	0.000	0.000
195	A	222	ILE	0	0.029	0.028	15.611	0.019	0.019	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.039	-0.027	17.471	0.022	0.022	0.000	0.000	0.000	0.000
197	A	224	ALA	0	0.006	0.007	19.106	0.003	0.003	0.000	0.000	0.000	0.000
198	A	225	ALA	0	0.051	0.019	14.732	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	LYS	1	0.901	0.963	16.769	-0.162	-0.162	0.000	0.000	0.000	0.000
200	A	227	ARG	1	0.925	0.971	18.747	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.053	0.030	17.286	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	229	ALA	0	0.050	0.030	16.221	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	230	HIS	0	-0.042	-0.006	17.953	0.009	0.009	0.000	0.000	0.000	0.000
204	A	231	SER	0	-0.042	-0.024	20.720	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	232	GLY	0	-0.027	-0.032	18.018	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	233	ALA	0	-0.045	0.001	16.515	0.010	0.010	0.000	0.000	0.000	0.000
207	A	234	ASN	0	0.023	-0.001	11.148	0.098	0.098	0.000	0.000	0.000	0.000
208	A	235	THR	0	-0.046	-0.041	11.803	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	236	VAL	0	0.028	0.026	8.163	0.143	0.143	0.000	0.000	0.000	0.000
210	A	237	ILE	0	-0.052	-0.019	9.697	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	238	ALA	0	0.049	0.026	8.562	0.041	0.041	0.000	0.000	0.000	0.000
212	A	239	SER	0	0.032	0.016	9.987	0.054	0.054	0.000	0.000	0.000	0.000
213	A	240	GLY	0	-0.012	-0.027	12.170	-0.079	-0.079	0.000	0.000	0.000	0.000
214	A	241	ARG	1	0.829	0.877	14.408	0.243	0.243	0.000	0.000	0.000	0.000
215	A	242	GLU	-1	-0.825	-0.870	8.616	-1.225	-1.225	0.000	0.000	0.000	0.000
216	A	243	ARG	1	0.850	0.900	12.535	0.506	0.506	0.000	0.000	0.000	0.000
217	A	244	ASP	-1	-0.809	-0.882	12.844	-0.602	-0.602	0.000	0.000	0.000	0.000
218	A	245	VAL	0	0.048	0.025	9.664	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	246	LEU	0	0.008	-0.001	10.752	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	247	LEU	0	0.024	0.018	12.945	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	248	ARG	1	0.727	0.834	7.571	1.471	1.471	0.000	0.000	0.000	0.000
222	A	249	LEU	0	0.010	0.012	7.127	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	250	ALA	0	0.019	0.022	9.315	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	251	SER	0	-0.057	-0.039	10.199	0.000	0.000	0.000	0.000	0.000	0.000
225	A	252	GLY	0	0.016	0.001	8.146	0.169	0.169	0.000	0.000	0.000	0.000
226	A	253	GLU	-1	-0.812	-0.875	4.747	-3.253	-3.167	-0.001	-0.014	-0.071	0.000
227	A	254	ALA	0	0.001	-0.005	2.238	0.545	0.354	3.581	-1.074	-2.317	0.001
228	A	255	ILE	0	-0.003	-0.002	2.574	-4.293	-2.893	1.080	-1.054	-1.426	-0.014
229	A	256	GLY	0	-0.002	0.002	4.603	0.651	0.744	-0.001	-0.006	-0.086	0.000
230	A	257	THR	0	-0.035	-0.040	4.820	0.123	0.245	-0.001	-0.006	-0.115	0.000
231	A	258	GLN	0	-0.035	-0.020	4.534	-0.796	-0.721	-0.001	-0.017	-0.057	0.000
232	A	259	LEU	0	-0.022	-0.031	7.242	0.125	0.125	0.000	0.000	0.000	0.000
233	A	260	ILE	0	0.042	0.032	7.243	-0.171	-0.171	0.000	0.000	0.000	0.000
234	A	261	ALA	0	-0.003	-0.002	10.604	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	262	ARG	1	0.875	0.931	14.386	-0.378	-0.378	0.000	0.000	0.000	0.000
236	A	263	THR	0	0.000	0.011	16.251	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	264	ALA	0	0.052	0.023	17.426	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	265	ARG	1	0.913	0.938	18.334	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	266	MET	0	0.008	0.012	20.380	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	267	ALA	0	-0.017	-0.005	21.862	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	268	ALA	0	0.046	0.031	21.399	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	269	ARG	1	0.797	0.867	23.457	-0.064	-0.064	0.000	0.000	0.000	0.000
243	A	270	LYS	1	0.930	0.956	26.160	-0.109	-0.109	0.000	0.000	0.000	0.000
244	A	271	GLN	0	-0.008	-0.003	23.380	0.001	0.001	0.000	0.000	0.000	0.000
245	A	272	TRP	0	0.051	0.015	27.104	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	273	MET	0	-0.039	-0.018	28.925	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	274	ALA	0	-0.038	-0.025	31.300	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	275	ASP	-1	-0.913	-0.952	30.814	0.077	0.077	0.000	0.000	0.000	0.000
249	A	276	HIS	1	0.814	0.909	30.695	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.040	0.005	35.396	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	278	GLN	0	-0.104	-0.054	37.486	0.001	0.001	0.000	0.000	0.000	0.000
252	A	279	VAL	0	0.026	-0.008	41.269	0.000	0.000	0.000	0.000	0.000	0.000
253	A	280	ARG	1	0.876	0.930	42.496	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	281	GLY	0	0.037	0.016	45.595	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	282	HIS	0	-0.043	-0.003	44.024	0.002	0.002	0.000	0.000	0.000	0.000
256	A	283	VAL	0	0.007	0.008	42.944	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	284	VAL	0	-0.002	0.005	44.547	0.003	0.003	0.000	0.000	0.000	0.000
258	A	285	ILE	0	0.022	0.000	40.828	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	286	ASP	-1	-0.741	-0.847	45.471	0.027	0.027	0.000	0.000	0.000	0.000
260	A	287	ALA	0	0.041	0.004	44.046	0.001	0.001	0.000	0.000	0.000	0.000
261	A	288	GLY	0	0.069	0.042	42.861	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	ALA	0	-0.043	-0.012	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	290	VAL	0	-0.007	-0.010	39.400	0.001	0.001	0.000	0.000	0.000	0.000
264	A	291	ASP	-1	-0.879	-0.935	38.223	0.037	0.037	0.000	0.000	0.000	0.000
265	A	292	LYS	1	0.906	0.930	37.133	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	293	LEU	0	-0.007	0.006	35.330	0.000	0.000	0.000	0.000	0.000	0.000
267	A	294	THR	0	-0.044	-0.041	33.849	0.003	0.003	0.000	0.000	0.000	0.000
268	A	295	ALA	0	-0.022	-0.001	33.082	0.005	0.005	0.000	0.000	0.000	0.000
269	A	296	GLY	0	-0.046	-0.016	33.188	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	297	GLY	0	0.034	0.027	31.181	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	298	LYS	1	0.884	0.937	31.951	-0.025	-0.025	0.000	0.000	0.000	0.000
272	A	299	SER	0	0.028	0.006	34.835	0.004	0.004	0.000	0.000	0.000	0.000
273	A	300	LEU	0	0.010	0.023	36.705	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	LEU	0	0.047	0.015	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	302	PRO	0	0.069	0.030	42.543	0.002	0.002	0.000	0.000	0.000	0.000
276	A	303	ILE	0	0.006	0.019	45.308	0.001	0.001	0.000	0.000	0.000	0.000
277	A	304	GLY	0	-0.018	-0.008	44.592	0.001	0.001	0.000	0.000	0.000	0.000
278	A	305	VAL	0	-0.036	-0.022	45.119	0.002	0.002	0.000	0.000	0.000	0.000
279	A	306	VAL	0	-0.013	-0.007	47.161	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	307	ALA	0	-0.003	-0.008	49.351	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	308	VAL	0	-0.003	0.021	47.951	0.002	0.002	0.000	0.000	0.000	0.000
282	A	309	GLN	0	-0.032	-0.020	48.642	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	310	GLY	0	0.039	0.027	48.723	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	VAL	0	-0.039	-0.029	48.860	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	312	PHE	0	0.026	0.015	43.865	0.002	0.002	0.000	0.000	0.000	0.000
286	A	313	ALA	0	0.003	-0.005	44.155	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	314	ARG	1	0.816	0.875	39.336	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	315	GLY	0	0.034	0.009	37.707	0.000	0.000	0.000	0.000	0.000	0.000
289	A	316	GLU	-1	-0.804	-0.875	37.381	0.037	0.037	0.000	0.000	0.000	0.000
290	A	317	VAL	0	-0.025	-0.005	34.122	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	318	ILE	0	0.027	0.017	37.432	0.001	0.001	0.000	0.000	0.000	0.000
292	A	319	ALA	0	0.048	0.016	38.799	0.001	0.001	0.000	0.000	0.000	0.000
293	A	320	CYS	0	-0.033	-0.014	39.073	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	321	VAL	0	-0.020	-0.010	40.474	0.004	0.004	0.000	0.000	0.000	0.000
295	A	322	ASN	0	0.024	0.010	42.154	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	323	ASP	-1	-0.897	-0.956	44.527	0.032	0.032	0.000	0.000	0.000	0.000
297	A	324	ALA	0	0.000	0.008	46.223	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	GLY	0	0.019	0.018	47.014	0.001	0.001	0.000	0.000	0.000	0.000
299	A	326	ARG	1	0.855	0.910	37.294	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	327	GLU	-1	-0.813	-0.872	38.053	0.061	0.061	0.000	0.000	0.000	0.000
301	A	328	VAL	0	0.004	0.000	38.021	0.004	0.004	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.015	-0.003	35.318	0.004	0.004	0.000	0.000	0.000	0.000
303	A	330	ARG	1	0.860	0.910	34.004	-0.073	-0.073	0.000	0.000	0.000	0.000
304	A	331	GLY	0	0.022	-0.008	34.287	0.003	0.003	0.000	0.000	0.000	0.000
305	A	332	ILE	0	-0.023	0.003	32.126	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	THR	0	-0.043	-0.015	36.305	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	334	ASN	0	-0.007	-0.027	38.115	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	TYR	0	0.011	0.007	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.009	-0.040	44.288	0.003	0.003	0.000	0.000	0.000	0.000
310	A	337	SER	0	-0.037	-0.032	46.838	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	338	ALA	0	0.016	-0.001	48.678	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	GLU	-1	-0.718	-0.806	47.775	0.012	0.012	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.019	0.004	46.868	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	341	LYS	1	0.853	0.911	48.780	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	342	LEU	0	-0.005	0.016	52.279	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ILE	0	0.012	0.010	46.945	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	GLN	0	-0.005	-0.006	49.051	0.001	0.001	0.000	0.000	0.000	0.000
318	A	345	ARG	1	0.736	0.842	48.401	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	346	LYS	1	0.881	0.938	50.323	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	347	PRO	0	-0.016	-0.018	48.116	0.001	0.001	0.000	0.000	0.000	0.000
321	A	348	SER	0	-0.004	-0.036	44.111	0.000	0.000	0.000	0.000	0.000	0.000
322	A	349	GLY	0	-0.018	0.002	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	350	GLU	-1	-0.805	-0.893	49.394	0.005	0.005	0.000	0.000	0.000	0.000
324	A	351	ILE	0	-0.044	-0.008	46.194	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	GLU	-1	-0.888	-0.942	50.270	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	353	ALA	0	-0.024	-0.013	51.807	0.000	0.000	0.000	0.000	0.000	0.000
327	A	354	VAL	0	-0.078	-0.037	53.271	0.000	0.000	0.000	0.000	0.000	0.000
328	A	355	LEU	0	-0.050	-0.026	49.657	0.001	0.001	0.000	0.000	0.000	0.000
329	A	356	GLY	0	-0.008	0.008	53.745	0.000	0.000	0.000	0.000	0.000	0.000
330	A	357	TYR	0	-0.070	-0.056	48.233	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	358	MET	0	-0.012	-0.007	44.399	0.001	0.001	0.000	0.000	0.000	0.000
332	A	359	LEU	0	0.012	0.004	42.781	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	360	GLU	-1	-0.755	-0.823	37.803	0.004	0.004	0.000	0.000	0.000	0.000
334	A	361	PRO	0	0.009	0.021	39.874	0.002	0.002	0.000	0.000	0.000	0.000
335	A	362	GLU	-1	-0.898	-0.955	37.388	0.008	0.008	0.000	0.000	0.000	0.000
336	A	363	LEU	0	0.015	0.024	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	364	ILE	0	0.027	0.013	35.975	0.001	0.001	0.000	0.000	0.000	0.000
338	A	365	HIS	0	0.069	0.033	32.134	0.004	0.004	0.000	0.000	0.000	0.000
339	A	366	ARG	1	0.906	0.938	27.263	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	367	ASP	-1	-0.870	-0.937	27.559	0.025	0.025	0.000	0.000	0.000	0.000
341	A	368	ASN	0	-0.023	0.003	29.382	0.005	0.005	0.000	0.000	0.000	0.000
342	A	369	LEU	0	0.031	0.023	31.419	0.002	0.002	0.000	0.000	0.000	0.000
343	A	370	VAL	0	-0.021	-0.008	28.684	0.005	0.005	0.000	0.000	0.000	0.000
344	A	371	LEU	0	0.042	0.035	30.581	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	372	VAL	0	-0.074	-0.050	31.941	0.007	0.007	0.000	0.000	0.000	0.000

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