FMO DATABASE

FMODB ID: 3J8NL

Calculation Name: 2XLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K5F2

Base Structure: X-ray

Registration Date: 2023-09-23

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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5031313.262191
FMO2-HF: Nuclear repulsion	4907791.808396
FMO2-HF: Total energy	-123521.453796
FMO2-MP2: Total energy	-123889.867588

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.
-11.828	-4.76	4.564	-4.232	-7.4	-0.031

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 : -0.006 / q_NPA : 0.001

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	LEU	0	-0.052	-0.037	3.808	-2.426	-0.289	-0.019	-1.102	-1.016	0.004
4	A	4	PHE	0	-0.020	-0.011	4.971	0.392	0.392	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.701	-0.801	7.291	-0.620	-0.620	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.031	-0.028	10.170	0.099	0.099	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.003	0.008	12.661	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.026	-0.003	14.400	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.894	-0.949	15.486	-0.200	-0.200	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.871	-0.950	17.184	-0.220	-0.220	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.031	-0.005	12.420	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.930	0.958	17.146	0.297	0.297	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.866	0.934	19.987	0.202	0.202	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.100	-0.045	18.137	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.987	0.999	20.874	0.211	0.211	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.002	0.026	21.236	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.937	0.954	23.938	0.190	0.190	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.981	1.004	26.557	0.212	0.212	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.072	0.041	25.864	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	0.006	28.733	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.979	0.983	29.695	0.205	0.205	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.005	-0.018	34.140	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.817	-0.867	36.495	-0.159	-0.159	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.012	0.009	29.558	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.041	0.001	34.812	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.899	-0.947	36.896	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.035	0.015	31.882	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.027	0.013	29.503	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.907	0.967	35.723	0.133	0.133	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.853	0.919	38.816	0.153	0.153	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.028	-0.029	35.328	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.041	0.017	35.281	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.861	-0.905	38.332	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.846	-0.930	39.052	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.041	-0.019	36.220	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.845	0.907	39.140	0.127	0.127	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.035	-0.011	42.365	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.100	-0.029	40.008	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.887	-0.935	42.235	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.012	-0.013	40.473	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.945	-0.972	41.210	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.014	0.007	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.001	0.008	40.317	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.026	-0.019	38.773	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.953	-0.959	39.608	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.039	-0.023	39.344	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.005	-0.007	32.618	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.905	-0.950	37.454	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.000	-0.062	28.826	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.058	-0.012	33.133	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.004	-0.001	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.925	0.960	35.911	0.101	0.101	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.047	0.013	37.560	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.001	0.004	34.344	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.870	0.950	37.596	0.129	0.129	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.009	0.004	33.519	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.016	0.002	36.034	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.801	0.897	30.688	0.192	0.192	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.001	-0.005	34.863	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.072	-0.038	35.012	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.037	-0.010	32.501	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.020	0.033	36.851	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.030	-0.024	33.927	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.020	-0.001	33.990	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.008	0.001	35.810	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.010	-0.001	37.895	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.054	-0.046	34.037	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.981	0.995	36.181	0.145	0.145	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.043	-0.028	30.917	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.856	-0.939	31.654	-0.170	-0.170	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.006	30.336	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.023	-0.001	29.379	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.011	-0.012	31.522	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.015	0.003	32.596	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.042	0.007	34.500	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.027	0.027	36.104	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.969	-0.972	38.236	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.042	-0.031	40.224	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.039	-0.018	43.479	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.028	0.047	43.153	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.038	-0.037	42.667	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.032	-0.043	38.041	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.007	0.028	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.021	-0.002	34.257	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.037	-0.019	27.863	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.046	0.037	28.312	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.935	0.965	20.906	0.407	0.407	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.014	0.008	23.097	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.018	-0.011	20.159	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.060	0.016	16.654	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.045	-0.050	15.142	0.074	0.074	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.033	-0.023	15.595	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.005	0.009	15.491	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.018	-0.001	17.319	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.006	-0.007	16.204	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.896	-0.948	21.863	-0.242	-0.242	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.814	-0.908	25.330	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.051	-0.025	23.537	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.006	0.006	24.374	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.066	0.055	24.519	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.930	-0.961	21.993	-0.406	-0.406	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.052	-0.011	25.121	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.042	0.018	28.169	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.006	-0.008	25.399	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.028	-0.017	23.553	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.054	0.027	29.053	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.052	-0.025	31.168	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.123	-0.055	27.289	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.013	-0.001	31.787	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.036	-0.024	30.321	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.047	0.028	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.051	-0.029	28.626	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.001	0.006	31.170	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.011	-0.003	27.484	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.035	0.012	26.956	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.026	0.002	25.919	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.012	0.008	22.891	0.020	0.020	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.840	0.871	25.566	0.224	0.224	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.046	0.000	26.063	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.048	-0.029	20.373	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.011	-0.008	23.564	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.009	0.011	24.622	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.003	-0.006	28.390	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.868	-0.939	29.990	-0.170	-0.170	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.800	-0.903	29.181	-0.243	-0.243	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.023	0.052	31.732	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.134	-0.065	31.497	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.042	0.004	32.711	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.005	-0.007	29.388	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.043	-0.019	31.039	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.029	0.011	31.546	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.017	0.001	29.154	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.015	-0.019	23.629	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.029	-0.011	20.145	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.038	-0.025	18.366	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.047	0.040	18.885	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.014	-0.013	19.068	0.026	0.026	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.035	0.040	17.309	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.062	0.026	20.702	0.028	0.028	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.868	0.961	23.375	0.259	0.259	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.044	0.008	26.096	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.013	0.011	23.653	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.044	0.033	27.595	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.000	-0.005	30.798	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.994	1.019	30.983	0.155	0.155	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.907	-0.960	32.048	-0.168	-0.168	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.044	-0.046	31.395	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.078	-0.027	22.490	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.017	-0.015	22.900	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.007	-0.040	20.328	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.813	0.926	26.401	0.186	0.186	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.024	0.004	30.105	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.007	0.020	24.871	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.042	-0.052	24.145	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.011	-0.001	28.952	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.698	-0.801	29.911	-0.228	-0.228	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.006	-0.001	28.169	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.006	-0.005	30.251	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.818	0.905	33.253	0.173	0.173	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.009	0.001	31.817	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.033	-0.019	31.275	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.881	-0.938	34.707	-0.162	-0.162	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.014	0.000	37.022	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.014	0.010	34.380	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.013	-0.002	37.589	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.103	-0.057	39.524	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.010	-0.006	37.968	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	0.017	42.524	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.899	-0.969	41.308	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.004	0.013	37.950	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.839	-0.933	39.877	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.919	-0.964	39.043	-0.145	-0.145	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.000	0.011	38.945	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.700	0.835	36.361	0.152	0.152	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.100	0.068	32.880	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.023	-0.005	30.194	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.006	0.012	26.381	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.018	-0.019	23.524	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.068	0.021	21.114	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.015	0.020	16.742	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.021	-0.037	13.121	0.067	0.067	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.003	0.006	15.625	0.078	0.078	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.015	18.435	0.057	0.057	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.013	0.004	18.771	0.046	0.046	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.007	-0.011	19.560	0.040	0.040	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.004	0.001	21.197	0.044	0.044	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.007	0.011	23.078	0.035	0.035	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.004	-0.010	21.353	0.028	0.028	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.018	-0.008	25.063	0.027	0.027	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.004	-0.006	26.944	0.024	0.024	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	-0.007	28.509	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.061	-0.022	28.916	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.060	-0.037	30.539	0.017	0.017	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.018	-0.007	33.010	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.851	-0.938	34.075	-0.180	-0.180	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.110	-0.025	35.547	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.034	-0.007	31.313	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.920	0.962	33.364	0.182	0.182	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.049	-0.041	28.952	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.030	0.015	24.446	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.045	-0.022	21.399	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.015	0.004	19.936	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.858	-0.941	15.589	-0.673	-0.673	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.056	-0.029	12.446	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.007	-0.008	14.430	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.030	-0.016	14.400	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.026	-0.014	16.552	0.058	0.058	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.009	-0.011	17.691	0.082	0.082	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.049	0.020	17.878	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.066	0.015	18.743	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.930	-0.973	19.114	-0.275	-0.275	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.858	0.938	13.796	0.505	0.505	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.010	-0.017	14.709	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.030	-0.017	14.265	-0.073	-0.073	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.871	-0.926	15.721	-0.263	-0.263	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.103	-0.054	10.737	0.033	0.033	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.023	-0.011	9.854	-0.135	-0.135	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.050	-0.025	5.534	0.222	0.222	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.924	-0.967	4.630	-2.225	-2.112	-0.001	-0.003	-0.109	0.000
220	A	220	GLN	0	-0.065	-0.002	7.543	0.280	0.280	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.082	0.019	9.871	-0.203	-0.203	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.074	0.030	12.734	0.148	0.148	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.003	0.006	10.214	0.119	0.119	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.770	-0.870	14.262	-0.424	-0.424	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.006	0.007	17.088	0.064	0.064	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.035	0.020	16.082	0.015	0.015	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.072	-0.047	16.643	0.068	0.068	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.049	-0.018	19.178	0.040	0.040	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.108	0.043	21.671	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.866	0.939	18.898	0.162	0.162	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.843	0.924	20.070	0.224	0.224	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.065	-0.020	25.413	0.024	0.024	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.013	0.004	27.411	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.861	-0.923	28.476	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.034	-0.001	29.966	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.878	-0.931	30.690	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.065	-0.030	27.652	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.936	-0.973	24.397	-0.204	-0.204	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.928	-0.968	27.376	-0.149	-0.149	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.899	0.948	29.848	0.149	0.149	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.038	-0.014	25.347	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.034	0.001	21.489	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.988	-0.981	26.426	-0.176	-0.176	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.067	-0.030	27.715	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.003	-0.014	22.286	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.063	-0.016	25.690	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.079	-0.093	27.299	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.022	-0.007	25.321	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.767	-0.848	22.523	-0.436	-0.436	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.057	0.019	20.173	0.029	0.029	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.080	-0.034	21.940	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.084	-0.073	24.453	0.036	0.036	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.014	26.169	0.019	0.019	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.025	0.014	25.007	0.013	0.013	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.017	-0.011	27.081	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.076	-0.041	30.380	0.017	0.017	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.004	0.016	27.329	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.935	0.962	30.649	0.197	0.197	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.024	0.032	30.315	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PRO	0	0.002	0.010	29.724	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.048	-0.022	24.940	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.012	0.014	21.184	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	MET	0	0.004	0.003	18.543	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.002	0.007	14.992	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.024	0.008	10.959	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.012	0.019	8.709	0.148	0.148	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.046	-0.057	8.236	-0.102	-0.102	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.006	0.000	2.413	-0.783	0.191	0.891	-0.446	-1.418	-0.001
269	A	269	ASP	-1	-0.773	-0.869	3.627	-4.244	-3.715	0.016	-0.192	-0.354	-0.001
270	A	270	GLN	0	0.043	-0.002	2.538	-2.939	0.376	3.677	-2.489	-4.503	-0.033
271	A	271	VAL	0	-0.001	0.011	5.679	0.486	0.486	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.034	-0.031	8.649	0.390	0.390	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.027	0.033	9.434	-0.075	-0.075	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.034	0.023	8.764	0.243	0.243	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.026	-0.022	11.777	0.161	0.161	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.025	-0.022	13.604	0.086	0.086	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.038	0.032	13.727	0.081	0.081	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.003	-0.023	13.977	0.081	0.081	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.023	0.004	17.708	0.064	0.064	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.017	0.011	19.559	0.048	0.048	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.053	0.013	19.862	0.045	0.045	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.068	-0.055	21.014	0.049	0.049	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.077	-0.053	23.538	0.046	0.046	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.028	0.013	23.707	0.017	0.017	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-1.004	-0.990	26.926	-0.194	-0.194	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.018	-0.027	28.175	0.017	0.017	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.965	-0.964	29.471	-0.232	-0.232	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.830	0.908	24.844	0.288	0.288	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.905	-0.954	22.136	-0.302	-0.302	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.028	-0.005	16.803	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.888	0.951	17.381	0.391	0.391	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.010	-0.002	13.022	-0.081	-0.081	0.000	0.000	0.000	0.000
293	A	293	TYR	0	0.017	0.005	11.338	0.091	0.091	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.907	0.939	6.519	0.720	0.720	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.032	-0.035	7.388	-0.198	-0.198	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.046	0.045	6.812	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.006	-0.002	5.361	-0.190	-0.190	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.039	-0.001	6.190	0.763	0.763	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.838	-0.916	7.111	-2.170	-2.170	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.014	0.007	10.232	0.126	0.126	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.031	0.015	11.266	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.001	-0.009	13.813	0.084	0.084	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.003	-0.006	16.152	0.044	0.044	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.050	0.018	16.218	0.041	0.041	0.000	0.000	0.000	0.000
305	A	305	GLN	0	0.052	0.027	18.047	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.013	0.015	20.285	0.033	0.033	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.932	-0.967	20.051	-0.317	-0.317	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.882	0.946	19.308	0.564	0.564	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.015	-0.001	23.240	0.022	0.022	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.015	-0.008	25.783	0.030	0.030	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.013	-0.005	25.716	0.019	0.019	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.031	0.004	25.959	0.015	0.015	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.012	0.004	29.122	0.017	0.017	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.935	0.971	30.850	0.213	0.213	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.036	-0.016	30.088	0.021	0.021	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.016	0.009	31.033	0.009	0.009	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.008	0.026	32.653	0.015	0.015	0.000	0.000	0.000	0.000

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