FMO DATABASE

FMODB ID: 3QZ9L

Calculation Name: 1XW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XW8

Chain ID: A

ChEMBL ID:

UniProt ID: P75746

Base Structure: X-ray

Registration Date: 2023-03-13

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2789107.015561
FMO2-HF: Nuclear repulsion	2699054.288468
FMO2-HF: Total energy	-90052.727093
FMO2-MP2: Total energy	-90311.849558

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.
-8.335	-2.182	7.814	-4.073	-9.894	-0.02

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 : -0.034 / q_NPA : -0.018

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	ILE	0	0.018	0.037	3.553	-1.038	1.011	0.000	-0.906	-1.141	0.000
4	A	4	ASP	-1	-0.742	-0.826	5.610	-0.089	-0.089	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.038	-0.006	9.373	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.029	0.010	12.067	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.063	0.024	15.537	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.848	-0.905	19.028	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.014	0.002	22.021	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.014	-0.024	25.080	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.932	-0.977	28.334	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.086	-0.036	30.087	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.042	-0.012	29.202	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.058	0.017	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.017	-0.002	24.826	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.787	-0.919	24.235	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.062	-0.037	23.527	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.901	-0.965	22.878	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.031	0.019	19.030	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.026	-0.017	18.692	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.044	-0.002	19.020	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.111	-0.063	15.468	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.011	0.026	14.110	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	-0.003	11.935	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.065	-0.054	13.840	0.044	0.044	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.026	0.010	16.271	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.089	-0.075	18.491	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.005	-0.003	21.691	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.007	-0.006	25.332	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.094	-0.073	28.216	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.044	0.026	30.757	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.074	-0.022	33.091	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.880	0.939	28.073	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.045	0.028	30.799	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.060	0.041	32.105	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.827	-0.920	33.048	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.060	0.011	33.917	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.033	-0.006	34.344	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.023	0.025	30.900	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.010	0.011	29.896	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.048	-0.023	29.810	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.004	0.001	31.011	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	CYS	0	0.019	0.022	26.427	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.004	0.007	25.937	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.959	0.991	26.068	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.907	-0.974	25.500	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.014	0.015	22.134	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.015	-0.012	21.880	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.864	0.954	23.513	0.075	0.075	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.080	-0.054	20.019	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.017	0.014	19.032	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.032	-0.008	17.394	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.019	-0.008	16.597	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.023	0.002	18.496	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.074	0.041	20.833	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.017	-0.015	21.725	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.005	0.003	23.059	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.017	0.014	25.017	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.006	-0.015	27.512	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.031	0.025	30.124	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.008	0.009	33.295	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.002	-0.015	38.862	0.000	0.000	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.012	0.012	36.657	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	MET	0	-0.018	-0.007	38.202	0.001	0.001	0.000	0.000	0.000	0.000
65	A	72	GLN	0	0.016	0.002	37.470	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.008	0.014	36.109	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.013	-0.007	36.933	0.005	0.005	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.077	0.037	34.785	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.899	-0.949	35.296	0.076	0.076	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.011	-0.010	37.374	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.034	0.018	31.683	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	79	TYR	0	0.011	0.022	32.439	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.013	0.002	33.555	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.019	-0.012	34.835	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.006	-0.011	28.725	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	83	LEU	0	0.015	0.012	30.923	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.055	-0.016	32.580	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	GLN	0	0.016	-0.007	30.617	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.031	0.005	26.889	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.042	0.025	29.293	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.033	-0.005	31.828	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.033	0.013	25.782	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.037	0.015	28.063	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.087	-0.050	29.016	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	ILE	0	-0.007	-0.002	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.001	-0.005	26.818	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.960	0.975	28.797	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.064	-0.009	30.148	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.061	-0.044	29.982	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	97	GLY	0	-0.024	-0.001	29.702	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.004	0.009	25.841	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.046	-0.044	22.827	0.008	0.008	0.000	0.000	0.000	0.000
93	A	100	MET	0	-0.033	0.000	22.792	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.976	0.975	18.175	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	102	HIS	0	-0.001	0.014	17.834	0.035	0.035	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.004	0.008	19.979	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.838	0.933	18.176	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	105	PRO	0	-0.010	0.008	21.469	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	106	HIS	0	0.023	0.003	23.503	0.001	0.001	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.039	0.014	25.900	0.002	0.002	0.000	0.000	0.000	0.000
101	A	108	MET	0	0.031	0.011	26.963	0.009	0.009	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.009	0.025	27.987	0.004	0.004	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.007	-0.039	18.655	0.012	0.012	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.047	-0.051	25.135	0.018	0.018	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.052	-0.018	26.548	0.000	0.000	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.029	0.014	25.965	0.004	0.004	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.020	-0.004	23.660	0.011	0.011	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.970	0.962	24.918	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.919	-0.953	27.893	0.086	0.086	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.071	0.036	28.724	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	GLN	0	0.029	0.001	29.805	0.007	0.007	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.032	0.005	29.752	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.025	0.013	25.938	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	ASP	-1	-0.780	-0.853	27.319	0.130	0.130	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.026	-0.011	29.351	0.000	0.000	0.000	0.000	0.000	0.000
116	A	123	ILE	0	0.007	-0.004	25.777	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.017	0.016	25.371	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.911	0.954	26.372	-0.107	-0.107	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.003	0.005	29.469	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.006	-0.008	23.168	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	128	TYR	0	-0.017	-0.016	25.717	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.037	-0.020	27.148	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	CYS	0	-0.104	-0.031	27.888	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.870	-0.955	24.908	0.128	0.128	0.000	0.000	0.000	0.000
125	A	132	PRO	0	-0.008	0.001	24.866	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.062	-0.021	21.447	0.022	0.022	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.059	-0.012	20.233	0.010	0.010	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.036	-0.018	14.581	0.023	0.023	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.019	-0.005	18.385	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	137	VAL	0	0.032	-0.002	15.758	0.033	0.033	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.035	-0.010	17.234	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.009	0.032	17.016	0.023	0.023	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.021	0.007	14.508	0.006	0.006	0.000	0.000	0.000	0.000
134	A	141	GLY	0	-0.018	-0.010	16.420	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.107	-0.043	18.892	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.883	-0.966	21.688	0.175	0.175	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.003	0.002	21.516	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.025	-0.005	16.813	0.007	0.007	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.912	0.971	20.020	-0.199	-0.199	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.064	0.012	22.675	0.002	0.002	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.036	0.021	21.252	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.911	0.951	16.095	-0.390	-0.390	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.111	-0.051	21.093	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.104	-0.107	24.381	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	152	GLY	0	-0.024	-0.001	22.349	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	153	LEU	0	0.007	0.024	21.087	0.009	0.009	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.001	0.007	14.841	0.043	0.043	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.056	-0.025	16.211	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.818	0.903	9.885	-0.526	-0.526	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.826	-0.923	12.797	0.367	0.367	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.790	-0.891	12.234	0.154	0.154	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.032	-0.006	10.853	0.010	0.010	0.000	0.000	0.000	0.000
153	A	160	PHE	0	-0.017	-0.042	13.980	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.040	0.017	14.204	0.018	0.018	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.915	-0.962	15.403	0.058	0.058	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.853	0.942	18.328	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.135	0.081	18.726	0.018	0.018	0.000	0.000	0.000	0.000
158	A	165	TYR	0	0.015	0.002	15.794	0.008	0.008	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.027	-0.025	20.117	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.049	0.016	20.668	0.020	0.020	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.866	-0.922	20.930	0.190	0.190	0.000	0.000	0.000	0.000
162	A	169	GLY	0	0.036	0.023	18.513	0.020	0.020	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.087	-0.046	18.562	0.010	0.010	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.026	-0.026	19.030	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.044	0.050	22.066	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	173	PRO	0	-0.044	-0.024	25.095	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	174	ARG	1	1.002	0.975	25.245	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.054	-0.013	28.385	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	176	GLN	0	0.045	0.055	29.001	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.017	0.017	29.657	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	GLY	0	-0.026	0.053	31.346	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.061	0.009	35.065	0.002	0.002	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.031	0.003	30.917	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.050	-0.064	24.760	0.005	0.005	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.871	-0.921	22.946	0.067	0.067	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.105	-0.096	23.962	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.942	-0.988	21.406	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.835	-0.928	18.424	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.001	0.005	17.527	0.002	0.002	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.046	0.015	16.029	0.023	0.023	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.053	-0.001	13.354	0.046	0.046	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.032	0.016	11.765	0.055	0.055	0.000	0.000	0.000	0.000
183	A	190	GLN	0	0.012	0.014	11.380	0.063	0.063	0.000	0.000	0.000	0.000
184	A	191	THR	0	-0.006	-0.038	9.477	0.090	0.090	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.083	-0.057	6.527	0.218	0.218	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.900	-0.941	6.643	0.778	0.778	0.000	0.000	0.000	0.000
187	A	194	MET	0	-0.057	-0.018	8.074	0.211	0.211	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.032	-0.017	3.501	-0.635	-0.092	0.204	-0.158	-0.590	0.000
189	A	196	GLN	0	-0.017	-0.018	2.729	-0.541	1.371	2.343	-1.710	-2.545	-0.004
190	A	197	HIS	0	-0.062	-0.032	3.977	0.091	-0.362	-0.006	0.821	-0.362	-0.001
191	A	198	GLY	0	0.017	0.033	7.106	-0.297	-0.297	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.887	0.933	9.057	-0.586	-0.586	0.000	0.000	0.000	0.000
193	A	200	VAL	0	0.038	0.020	11.523	0.033	0.033	0.000	0.000	0.000	0.000
194	A	201	LYN	0	0.015	0.042	14.227	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.010	0.000	17.360	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.020	-0.001	20.287	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	204	THR	0	-0.064	-0.039	23.386	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	205	GLY	0	-0.013	-0.007	22.565	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.960	-0.973	21.447	0.124	0.124	0.000	0.000	0.000	0.000
200	A	207	TRP	0	-0.051	-0.035	12.255	0.034	0.034	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.028	0.029	16.981	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.037	-0.026	14.069	0.065	0.065	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.029	-0.022	11.153	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	211	ALA	0	0.000	0.005	10.800	0.098	0.098	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.022	-0.020	8.442	0.091	0.091	0.000	0.000	0.000	0.000
206	A	213	GLN	0	0.017	0.015	7.458	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	214	THR	0	-0.026	-0.038	8.744	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	215	VAL	0	0.000	0.002	9.509	0.069	0.069	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.035	-0.007	12.206	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.054	-0.029	13.445	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	218	HIS	0	0.039	0.014	17.123	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.026	0.000	20.843	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	220	ASP	-1	-0.909	-0.945	22.594	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	221	GLY	0	-0.016	-0.036	25.795	0.006	0.006	0.000	0.000	0.000	0.000
215	A	222	GLU	-1	-0.902	-0.936	26.581	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.028	-0.043	24.897	0.007	0.007	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.007	0.027	22.747	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.067	0.036	20.636	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.083	-0.057	20.171	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	227	PHE	0	0.056	0.026	15.550	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.069	0.044	16.128	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.974	0.989	14.959	0.128	0.128	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.867	0.948	15.304	0.094	0.094	0.000	0.000	0.000	0.000
224	A	231	LEU	0	0.005	0.011	10.644	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	232	ARG	1	0.902	0.959	10.520	0.499	0.499	0.000	0.000	0.000	0.000
226	A	233	SER	0	-0.076	-0.048	10.743	-0.111	-0.111	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.033	-0.005	10.960	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.019	0.030	7.106	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.023	-0.020	6.656	-0.115	-0.115	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.807	-0.892	6.342	-1.279	-1.279	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.783	0.878	4.340	-0.120	0.050	-0.001	-0.036	-0.134	0.000
232	A	239	GLY	0	0.047	0.000	2.555	-2.617	-1.631	2.418	-1.278	-2.126	-0.011
233	A	240	ILE	0	-0.100	-0.040	2.222	-1.634	-1.219	2.848	-0.548	-2.715	-0.003
234	A	241	VAL	0	-0.026	-0.012	3.697	-1.028	-0.497	0.008	-0.258	-0.281	-0.001
235	A	242	VAL	0	0.025	0.018	5.403	-0.326	-0.326	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.066	-0.048	7.962	0.089	0.089	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.075	0.050	9.671	0.048	0.048	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.047	-0.030	10.555	0.085	0.085	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.926	-0.958	10.592	0.196	0.196	0.000	0.000	0.000	0.000
240	A	247	HIS	0	-0.003	0.005	12.011	0.160	0.160	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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