FMO DATABASE

FMODB ID: 3Q6QL

Calculation Name: 4G1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1L

Chain ID: A

ChEMBL ID:

UniProt ID: P11206

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5001067.374041
FMO2-HF: Nuclear repulsion	4873038.966969
FMO2-HF: Total energy	-128028.407072
FMO2-MP2: Total energy	-128404.762368

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.679	-13.763	15.209	0.27	-7.395	-0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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	16	PRO	0	-0.033	0.010	2.743	8.042	1.520	0.115	7.247	-0.840	-0.003
4	A	17	SER	0	0.037	0.001	5.176	0.434	0.534	-0.001	-0.001	-0.098	0.000
5	A	18	SER	0	-0.010	-0.007	7.018	0.152	0.152	0.000	0.000	0.000	0.000
6	A	19	ASN	0	-0.042	-0.031	2.507	-1.260	0.849	1.530	-1.796	-1.842	-0.017
7	A	20	LEU	0	0.043	0.018	6.057	0.311	0.311	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.038	-0.018	9.072	0.018	0.018	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.013	-0.011	9.301	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	23	PHE	0	0.017	0.029	11.206	0.023	0.023	0.000	0.000	0.000	0.000
11	A	24	PRO	0	0.068	0.016	13.464	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	25	ILE	0	-0.043	-0.011	12.518	0.051	0.051	0.000	0.000	0.000	0.000
13	A	26	VAL	0	-0.017	-0.032	9.153	0.226	0.226	0.000	0.000	0.000	0.000
14	A	27	LEU	0	0.006	-0.009	7.378	-0.142	-0.142	0.000	0.000	0.000	0.000
15	A	28	GLN	0	-0.014	-0.001	10.894	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	29	ASP	-1	-0.859	-0.929	13.048	0.348	0.348	0.000	0.000	0.000	0.000
17	A	30	ILE	0	0.033	0.021	15.698	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	31	GLY	0	-0.002	-0.005	16.939	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	32	ASP	-1	-0.787	-0.859	15.373	0.269	0.269	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.047	0.013	15.868	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.764	0.874	17.734	-0.252	-0.252	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.925	0.941	18.949	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	36	GLN	0	0.042	0.038	17.761	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	37	ILE	0	0.048	0.026	11.785	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.006	-0.007	14.003	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	39	PRO	0	0.016	0.026	14.368	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	40	GLN	0	-0.024	-0.025	10.971	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	41	TYR	0	-0.006	0.002	15.591	0.041	0.041	0.000	0.000	0.000	0.000
29	A	42	ARG	1	0.813	0.894	13.264	0.400	0.400	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.040	0.022	17.484	0.041	0.041	0.000	0.000	0.000	0.000
31	A	44	GLN	0	-0.036	-0.010	19.342	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.861	0.894	21.196	0.215	0.215	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.058	-0.029	22.778	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	47	ASP	-1	-0.815	-0.904	25.369	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	48	SER	0	-0.022	-0.011	26.651	0.004	0.004	0.000	0.000	0.000	0.000
36	A	49	TRP	0	-0.006	0.008	28.641	0.003	0.003	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.038	-0.020	31.906	0.009	0.009	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.806	-0.851	29.849	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.046	0.023	32.794	0.008	0.008	0.000	0.000	0.000	0.000
40	A	53	LYS	1	0.981	0.986	34.441	0.081	0.081	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.843	-0.908	36.692	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.853	-0.913	31.499	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.030	-0.019	30.250	0.006	0.006	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.020	0.008	26.015	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	58	PHE	0	0.008	-0.025	25.290	0.013	0.013	0.000	0.000	0.000	0.000
46	A	59	ILE	0	0.004	0.007	23.622	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.045	-0.046	19.220	0.031	0.031	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.007	-0.005	19.631	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	62	TYR	0	0.032	-0.031	15.395	0.018	0.018	0.000	0.000	0.000	0.000
50	A	63	GLY	0	0.041	0.008	16.793	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	64	PHE	0	-0.024	-0.006	12.496	0.018	0.018	0.000	0.000	0.000	0.000
52	A	65	ILE	0	0.022	0.013	18.393	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	66	PHE	0	-0.003	-0.014	18.690	0.026	0.026	0.000	0.000	0.000	0.000
54	A	67	GLN	0	-0.006	-0.019	23.022	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.033	-0.010	26.340	0.006	0.006	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.014	-0.026	25.021	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	83	LYS	1	1.017	1.019	27.188	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	84	HIS	1	0.799	0.863	23.808	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.832	-0.883	23.201	0.188	0.188	0.000	0.000	0.000	0.000
60	A	86	LEU	0	-0.031	-0.004	15.549	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	87	LEU	0	-0.001	0.009	20.078	0.026	0.026	0.000	0.000	0.000	0.000
62	A	88	SER	0	0.012	-0.027	17.915	0.039	0.039	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.000	0.025	14.337	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	90	ALA	0	-0.014	-0.014	16.465	0.006	0.006	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.015	0.016	17.937	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.016	0.009	19.632	0.010	0.010	0.000	0.000	0.000	0.000
67	A	93	CYS	0	-0.021	0.017	22.362	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	94	LEU	0	0.055	0.017	24.153	0.013	0.013	0.000	0.000	0.000	0.000
69	A	95	GLY	0	-0.007	0.003	26.984	0.009	0.009	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.013	-0.018	27.536	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	97	VAL	0	0.027	0.020	29.527	0.009	0.009	0.000	0.000	0.000	0.000
72	A	98	PRO	0	0.056	0.022	31.314	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	99	ASN	0	-0.083	-0.049	30.618	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	100	VAL	0	-0.017	-0.022	32.319	0.003	0.003	0.000	0.000	0.000	0.000
75	A	101	GLY	0	0.002	0.014	32.862	0.001	0.001	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.783	-0.899	27.933	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	103	LEU	0	-0.020	-0.020	25.335	0.003	0.003	0.000	0.000	0.000	0.000
78	A	104	VAL	0	0.001	0.000	22.701	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.781	-0.887	24.667	-0.133	-0.133	0.000	0.000	0.000	0.000
80	A	106	LEU	0	-0.006	0.016	26.613	0.011	0.011	0.000	0.000	0.000	0.000
81	A	107	ALA	0	0.013	-0.004	21.494	0.007	0.007	0.000	0.000	0.000	0.000
82	A	108	ARG	1	0.848	0.885	23.172	0.155	0.155	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.002	0.003	24.797	0.014	0.014	0.000	0.000	0.000	0.000
84	A	110	CYS	0	-0.053	-0.034	23.303	0.012	0.012	0.000	0.000	0.000	0.000
85	A	111	LEU	0	-0.032	-0.015	19.501	0.010	0.010	0.000	0.000	0.000	0.000
86	A	112	THR	0	-0.062	-0.029	23.419	0.013	0.013	0.000	0.000	0.000	0.000
87	A	113	MET	0	-0.058	-0.015	24.760	0.007	0.007	0.000	0.000	0.000	0.000
88	A	114	VAL	0	0.002	0.019	26.524	0.005	0.005	0.000	0.000	0.000	0.000
89	A	115	VAL	0	-0.022	-0.018	26.051	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	THR	0	0.054	0.041	27.062	0.008	0.008	0.000	0.000	0.000	0.000
91	A	117	CYS	0	-0.040	-0.029	26.306	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.967	0.989	28.854	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.849	0.929	27.405	-0.118	-0.118	0.000	0.000	0.000	0.000
94	A	120	SER	0	-0.016	-0.012	30.784	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	121	ALA	0	0.018	0.006	32.475	0.006	0.006	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.035	-0.036	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.844	-0.870	33.526	0.033	0.033	0.000	0.000	0.000	0.000
98	A	124	THR	0	-0.022	-0.024	30.353	0.005	0.005	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.775	-0.894	28.154	0.103	0.103	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.800	0.885	29.127	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	127	MET	0	-0.011	0.007	25.229	0.007	0.007	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.037	-0.017	28.123	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	129	PHE	0	0.006	-0.008	23.596	0.005	0.005	0.000	0.000	0.000	0.000
104	A	130	SER	0	0.028	-0.001	29.172	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	131	VAL	0	0.013	0.011	29.730	0.002	0.002	0.000	0.000	0.000	0.000
106	A	132	VAL	0	0.034	0.026	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	GLN	0	-0.006	-0.017	31.900	0.002	0.002	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.050	0.014	30.586	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	135	PRO	0	0.033	0.026	29.960	0.003	0.003	0.000	0.000	0.000	0.000
110	A	136	GLN	0	0.064	0.023	32.881	0.002	0.002	0.000	0.000	0.000	0.000
111	A	137	VAL	0	-0.002	0.003	30.864	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	LEU	0	0.030	0.005	27.762	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	139	GLN	0	-0.017	-0.006	31.985	0.006	0.006	0.000	0.000	0.000	0.000
114	A	140	SER	0	0.050	0.033	34.201	0.003	0.003	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.119	-0.034	30.189	0.001	0.001	0.000	0.000	0.000	0.000
116	A	142	ARG	1	0.941	0.947	32.070	0.040	0.040	0.000	0.000	0.000	0.000
117	A	143	VAL	0	0.000	0.000	28.487	0.006	0.006	0.000	0.000	0.000	0.000
118	A	144	VAL	0	-0.008	-0.007	30.232	0.006	0.006	0.000	0.000	0.000	0.000
119	A	145	ALA	0	-0.004	0.011	32.821	0.005	0.005	0.000	0.000	0.000	0.000
120	A	146	ASN	0	-0.007	0.002	34.724	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	LYS	1	0.879	0.947	34.827	0.017	0.017	0.000	0.000	0.000	0.000
122	A	148	TYR	0	-0.019	-0.001	32.466	0.005	0.005	0.000	0.000	0.000	0.000
123	A	149	SER	0	0.011	0.005	28.312	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	150	SER	0	0.057	0.023	30.910	0.009	0.009	0.000	0.000	0.000	0.000
125	A	151	VAL	0	-0.007	0.024	25.801	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	152	ASN	0	0.028	0.004	26.216	0.013	0.013	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.061	0.016	25.394	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	154	VAL	0	0.015	0.014	22.680	0.009	0.009	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.882	0.942	21.633	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.045	-0.032	20.893	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.028	0.018	20.381	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.818	0.927	12.409	-0.414	-0.414	0.000	0.000	0.000	0.000
133	A	159	ALA	0	0.020	0.006	17.827	0.015	0.015	0.000	0.000	0.000	0.000
134	A	160	PRO	0	-0.043	-0.015	20.370	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	161	GLU	-1	-0.811	-0.915	21.510	0.218	0.218	0.000	0.000	0.000	0.000
136	A	162	LYS	1	0.853	0.937	18.980	-0.337	-0.337	0.000	0.000	0.000	0.000
137	A	163	ILE	0	-0.052	-0.032	22.336	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	164	PRO	0	0.046	0.019	25.825	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	165	GLY	0	-0.015	-0.009	29.517	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	166	SER	0	-0.039	-0.022	32.509	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.096	0.053	31.665	0.008	0.008	0.000	0.000	0.000	0.000
142	A	168	THR	0	-0.055	-0.035	31.041	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	169	LEU	0	0.008	0.014	26.467	0.008	0.008	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.813	-0.900	25.512	0.042	0.042	0.000	0.000	0.000	0.000
145	A	171	TYR	0	-0.043	-0.030	19.823	0.017	0.017	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.834	0.900	18.554	0.008	0.008	0.000	0.000	0.000	0.000
147	A	173	VAL	0	0.022	0.020	19.247	0.006	0.006	0.000	0.000	0.000	0.000
148	A	174	ASN	0	-0.025	-0.013	14.046	0.027	0.027	0.000	0.000	0.000	0.000
149	A	175	PHE	0	-0.007	0.004	10.827	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.005	0.011	16.054	0.033	0.033	0.000	0.000	0.000	0.000
151	A	177	SER	0	-0.032	-0.045	17.256	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.012	0.023	18.992	0.032	0.032	0.000	0.000	0.000	0.000
153	A	179	THR	0	-0.011	-0.034	21.211	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.027	0.027	23.317	0.020	0.020	0.000	0.000	0.000	0.000
155	A	181	VAL	0	-0.034	-0.026	26.305	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	182	PRO	0	0.048	0.033	28.323	0.009	0.009	0.000	0.000	0.000	0.000
157	A	183	ARG	1	0.901	0.957	31.972	0.077	0.077	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.754	0.850	29.726	0.135	0.135	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.865	-0.939	31.969	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	186	VAL	0	-0.054	-0.024	27.646	0.004	0.004	0.000	0.000	0.000	0.000
161	A	187	TYR	0	-0.054	-0.041	29.639	0.005	0.005	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.954	0.979	27.511	0.070	0.070	0.000	0.000	0.000	0.000
163	A	189	ILE	0	-0.004	0.017	30.671	0.005	0.005	0.000	0.000	0.000	0.000
164	A	190	PRO	0	0.038	0.030	32.315	0.003	0.003	0.000	0.000	0.000	0.000
165	A	191	THR	0	0.038	-0.018	31.764	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	192	ALA	0	0.016	0.014	33.868	0.003	0.003	0.000	0.000	0.000	0.000
167	A	193	ALA	0	0.033	0.014	36.450	0.002	0.002	0.000	0.000	0.000	0.000
168	A	194	LEU	0	-0.046	-0.020	30.171	0.000	0.000	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.945	0.973	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	196	VAL	0	-0.011	0.016	36.550	0.003	0.003	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.023	-0.019	38.714	0.000	0.000	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.017	0.000	40.841	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	SER	0	0.018	0.004	43.168	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	200	SER	0	0.024	0.023	45.430	0.000	0.000	0.000	0.000	0.000	0.000
175	A	201	LEU	0	-0.029	0.000	41.232	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	202	TYR	0	-0.007	-0.005	38.615	0.004	0.004	0.000	0.000	0.000	0.000
177	A	203	ASN	0	0.027	0.019	33.052	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.009	-0.002	32.689	0.000	0.000	0.000	0.000	0.000	0.000
179	A	205	ALA	0	0.038	0.010	29.208	0.000	0.000	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.019	-0.007	25.271	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	207	ASN	0	0.042	0.034	23.420	0.007	0.007	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.015	-0.015	19.022	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	209	THR	0	0.013	0.018	17.616	0.015	0.015	0.000	0.000	0.000	0.000
184	A	210	ILE	0	-0.050	-0.035	12.610	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	211	ASP	-1	-0.788	-0.891	10.946	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.065	-0.054	7.898	-0.124	-0.124	0.000	0.000	0.000	0.000
187	A	213	GLU	-1	-0.737	-0.820	1.820	-11.364	-16.896	13.319	-4.486	-3.301	-0.043
188	A	214	VAL	0	0.009	-0.003	3.422	-0.877	-0.347	0.036	-0.218	-0.348	0.000
189	A	215	ASP	-1	-0.784	-0.883	2.743	2.569	3.562	0.209	-0.412	-0.789	0.002
190	A	216	PRO	0	0.011	-0.004	4.378	-1.539	-1.429	0.002	-0.062	-0.051	0.000
191	A	217	LYS	1	0.882	0.938	5.766	-2.855	-2.855	0.000	0.000	0.000	0.000
192	A	218	SER	0	0.004	0.008	6.175	-0.450	-0.450	0.000	0.000	0.000	0.000
193	A	219	PRO	0	-0.002	-0.010	8.065	-0.231	-0.231	0.000	0.000	0.000	0.000
194	A	220	LEU	0	0.005	-0.006	8.607	-0.241	-0.241	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.009	-0.003	9.169	-0.215	-0.215	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.941	0.969	10.675	-0.868	-0.868	0.000	0.000	0.000	0.000
197	A	223	SER	0	-0.018	0.007	13.798	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.065	-0.019	9.636	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	225	SER	0	0.022	0.021	14.058	0.011	0.011	0.000	0.000	0.000	0.000
200	A	226	LYS	1	0.880	0.918	13.826	-0.218	-0.218	0.000	0.000	0.000	0.000
201	A	227	SER	0	-0.049	-0.030	14.123	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	228	ASP	-1	-0.813	-0.900	14.328	0.141	0.141	0.000	0.000	0.000	0.000
203	A	229	SER	0	-0.024	-0.003	14.304	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.030	0.017	10.703	-0.116	-0.116	0.000	0.000	0.000	0.000
205	A	231	TYR	0	0.025	0.019	8.708	0.086	0.086	0.000	0.000	0.000	0.000
206	A	232	TYR	0	-0.012	-0.016	10.494	-0.132	-0.132	0.000	0.000	0.000	0.000
207	A	233	ALA	0	0.007	0.011	12.917	0.077	0.077	0.000	0.000	0.000	0.000
208	A	234	ASN	0	0.007	-0.021	14.916	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	235	LEU	0	-0.012	-0.009	18.687	0.016	0.016	0.000	0.000	0.000	0.000
210	A	236	PHE	0	0.030	0.020	20.955	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.027	-0.013	23.653	0.006	0.006	0.000	0.000	0.000	0.000
212	A	238	HIS	0	0.002	-0.010	26.272	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.045	-0.028	27.101	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	240	GLY	0	0.040	0.015	30.695	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	241	LEU	0	0.005	0.022	34.543	0.004	0.004	0.000	0.000	0.000	0.000
216	A	242	MET	0	-0.069	-0.036	37.999	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.008	-0.001	40.535	0.004	0.004	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.009	-0.015	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	VAL	0	-0.030	-0.012	45.428	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	ASP	-1	-0.824	-0.895	48.208	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	247	LYS	1	0.922	0.952	50.171	0.026	0.026	0.000	0.000	0.000	0.000
222	A	248	LYS	1	0.939	0.954	52.449	0.024	0.024	0.000	0.000	0.000	0.000
223	A	249	GLY	0	0.091	0.065	53.597	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	LYS	1	0.971	0.982	51.412	0.012	0.012	0.000	0.000	0.000	0.000
225	A	251	LYS	1	0.995	0.966	45.422	0.013	0.013	0.000	0.000	0.000	0.000
226	A	252	VAL	0	-0.136	-0.037	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	253	THR	0	-0.003	-0.031	45.621	0.001	0.001	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.110	0.044	39.948	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	255	ASP	-1	-0.728	-0.829	41.327	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	256	LYS	1	0.863	0.925	42.439	0.024	0.024	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.022	0.005	39.567	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.717	-0.860	37.611	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	259	ARG	1	0.953	0.982	37.847	0.039	0.039	0.000	0.000	0.000	0.000
234	A	260	LYS	1	0.814	0.895	39.592	0.036	0.036	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.053	0.027	33.200	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.867	0.915	34.579	0.054	0.054	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.849	0.920	35.851	0.051	0.051	0.000	0.000	0.000	0.000
238	A	264	LEU	0	-0.036	-0.012	33.393	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	265	ASP	-1	-0.792	-0.885	32.293	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	266	LEU	0	0.018	0.016	28.811	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	267	SER	0	-0.026	-0.028	26.141	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	268	VAL	0	-0.009	-0.002	22.020	0.010	0.010	0.000	0.000	0.000	0.000
243	A	269	GLY	0	0.014	0.004	19.982	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	270	LEU	0	-0.002	-0.003	14.335	0.028	0.028	0.000	0.000	0.000	0.000
245	A	271	SER	0	0.039	-0.014	18.103	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	272	ASP	-1	-0.751	-0.808	17.096	-0.227	-0.227	0.000	0.000	0.000	0.000
247	A	273	VAL	0	-0.011	0.004	19.100	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	274	LEU	0	-0.022	-0.006	22.436	0.020	0.020	0.000	0.000	0.000	0.000
249	A	275	GLY	0	0.094	0.043	18.943	0.022	0.022	0.000	0.000	0.000	0.000
250	A	276	PRO	0	-0.038	-0.009	15.179	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	277	SER	0	-0.022	-0.016	17.497	0.046	0.046	0.000	0.000	0.000	0.000
252	A	278	VAL	0	0.010	0.008	19.534	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.027	-0.007	21.357	0.015	0.015	0.000	0.000	0.000	0.000
254	A	280	VAL	0	0.002	-0.007	23.730	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	281	LYS	1	0.896	0.930	26.548	0.126	0.126	0.000	0.000	0.000	0.000
256	A	282	ALA	0	0.011	0.028	29.162	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.802	0.878	28.171	0.151	0.151	0.000	0.000	0.000	0.000
258	A	284	GLY	0	0.053	0.044	33.693	0.003	0.003	0.000	0.000	0.000	0.000
259	A	285	ALA	0	-0.006	-0.003	36.890	0.001	0.001	0.000	0.000	0.000	0.000
260	A	286	ARG	1	0.944	0.988	35.382	0.081	0.081	0.000	0.000	0.000	0.000
261	A	287	THR	0	0.015	0.007	38.962	0.003	0.003	0.000	0.000	0.000	0.000
262	A	288	ARG	1	0.996	0.972	40.978	0.034	0.034	0.000	0.000	0.000	0.000
263	A	289	LEU	0	0.002	0.016	41.254	0.001	0.001	0.000	0.000	0.000	0.000
264	A	290	LEU	0	0.037	0.021	35.432	0.000	0.000	0.000	0.000	0.000	0.000
265	A	291	ALA	0	-0.039	-0.017	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	292	PRO	0	0.045	0.024	37.894	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	293	PHE	0	0.008	0.020	33.320	0.000	0.000	0.000	0.000	0.000	0.000
268	A	294	PHE	0	-0.032	-0.031	30.673	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	295	SER	0	0.074	0.036	32.986	0.005	0.005	0.000	0.000	0.000	0.000
270	A	296	SER	0	0.071	0.023	35.249	0.001	0.001	0.000	0.000	0.000	0.000
271	A	297	SER	0	-0.028	-0.011	33.869	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	298	GLY	0	0.000	-0.011	34.095	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	299	THR	0	0.015	0.022	29.346	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	300	ALA	0	0.015	0.012	28.865	0.010	0.010	0.000	0.000	0.000	0.000
275	A	301	CYS	0	-0.050	-0.016	25.007	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	302	TYR	0	0.063	0.020	24.628	0.016	0.016	0.000	0.000	0.000	0.000
277	A	303	PRO	0	0.023	0.010	22.256	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	304	ILE	0	0.030	0.009	17.414	0.017	0.017	0.000	0.000	0.000	0.000
279	A	305	SER	0	0.014	0.009	20.668	0.021	0.021	0.000	0.000	0.000	0.000
280	A	306	ASN	0	-0.040	-0.031	21.504	0.028	0.028	0.000	0.000	0.000	0.000
281	A	307	ALA	0	0.012	0.017	22.645	0.009	0.009	0.000	0.000	0.000	0.000
282	A	308	SER	0	0.024	0.003	19.962	0.017	0.017	0.000	0.000	0.000	0.000
283	A	309	PRO	0	0.042	0.015	19.306	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	GLN	0	0.028	0.017	17.532	0.004	0.004	0.000	0.000	0.000	0.000
285	A	311	VAL	0	0.050	0.027	14.908	0.028	0.028	0.000	0.000	0.000	0.000
286	A	312	ALA	0	-0.023	-0.009	14.450	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	313	LYS	1	0.844	0.909	14.809	-0.194	-0.194	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.018	0.017	9.800	0.066	0.066	0.000	0.000	0.000	0.000
289	A	315	LEU	0	0.018	-0.005	10.180	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	316	TRP	0	-0.064	-0.022	11.823	-0.087	-0.087	0.000	0.000	0.000	0.000
291	A	317	SER	0	-0.065	-0.021	8.605	0.043	0.043	0.000	0.000	0.000	0.000
292	A	318	GLN	0	-0.006	-0.003	5.079	0.357	0.485	-0.001	-0.002	-0.126	0.000
293	A	319	THR	0	-0.075	-0.059	5.342	0.428	0.428	0.000	0.000	0.000	0.000
294	A	320	ALA	0	0.032	0.008	7.313	0.035	0.035	0.000	0.000	0.000	0.000
295	A	321	ARG	1	0.836	0.900	10.067	0.984	0.984	0.000	0.000	0.000	0.000
296	A	322	LEU	0	-0.028	-0.008	13.285	0.039	0.039	0.000	0.000	0.000	0.000
297	A	323	ARG	1	0.955	0.999	15.213	0.053	0.053	0.000	0.000	0.000	0.000
298	A	324	SER	0	-0.026	-0.016	16.728	0.014	0.014	0.000	0.000	0.000	0.000
299	A	325	VAL	0	0.007	-0.004	20.456	0.009	0.009	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.832	0.901	23.052	0.061	0.061	0.000	0.000	0.000	0.000
301	A	327	VAL	0	-0.001	-0.004	26.530	0.005	0.005	0.000	0.000	0.000	0.000
302	A	328	ILE	0	0.000	-0.002	28.259	0.003	0.003	0.000	0.000	0.000	0.000
303	A	329	ILE	0	-0.038	-0.016	31.395	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	330	GLN	0	0.035	-0.001	31.903	0.002	0.002	0.000	0.000	0.000	0.000
305	A	331	ALA	0	0.039	0.016	36.008	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.000	0.001	38.077	0.001	0.001	0.000	0.000	0.000	0.000
307	A	333	THR	0	-0.003	-0.013	39.537	0.002	0.002	0.000	0.000	0.000	0.000
308	A	334	GLN	0	0.066	0.028	33.392	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	335	ARG	1	0.980	0.996	37.813	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.003	0.001	40.999	0.001	0.001	0.000	0.000	0.000	0.000
311	A	337	VAL	0	0.010	-0.004	34.249	0.000	0.000	0.000	0.000	0.000	0.000
312	A	338	ALA	0	-0.013	0.000	37.205	0.001	0.001	0.000	0.000	0.000	0.000
313	A	339	VAL	0	-0.015	0.000	38.366	0.002	0.002	0.000	0.000	0.000	0.000
314	A	340	THR	0	-0.109	-0.054	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	341	ALA	0	0.046	0.026	36.639	0.000	0.000	0.000	0.000	0.000	0.000
316	A	342	ASP	-1	-0.844	-0.910	31.672	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	343	HIS	0	-0.048	-0.027	34.903	0.003	0.003	0.000	0.000	0.000	0.000
318	A	344	GLU	-1	-0.826	-0.902	28.185	-0.053	-0.053	0.000	0.000	0.000	0.000
319	A	345	VAL	0	-0.016	0.011	32.146	0.000	0.000	0.000	0.000	0.000	0.000
320	A	346	THR	0	-0.032	-0.035	30.918	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	347	SER	0	0.042	0.025	25.969	0.007	0.007	0.000	0.000	0.000	0.000
322	A	348	THR	0	-0.038	-0.010	24.978	0.007	0.007	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.847	0.907	25.790	0.121	0.121	0.000	0.000	0.000	0.000
324	A	350	ILE	0	-0.005	-0.001	19.111	0.002	0.002	0.000	0.000	0.000	0.000
325	A	351	GLU	-1	-0.807	-0.879	21.805	-0.205	-0.205	0.000	0.000	0.000	0.000
326	A	352	LYS	1	1.005	0.981	20.106	0.257	0.257	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.903	0.970	15.604	0.369	0.369	0.000	0.000	0.000	0.000
328	A	354	HIS	0	-0.045	-0.032	12.564	-0.158	-0.158	0.000	0.000	0.000	0.000
329	A	355	THR	0	0.027	0.074	10.082	-0.160	-0.160	0.000	0.000	0.000	0.000
330	A	356	ILE	0	-0.005	0.009	12.679	0.035	0.035	0.000	0.000	0.000	0.000
331	A	357	ALA	0	0.071	0.013	14.530	-0.084	-0.084	0.000	0.000	0.000	0.000
332	A	358	LYS	1	0.985	0.985	10.994	1.191	1.191	0.000	0.000	0.000	0.000
333	A	359	TYR	0	0.025	0.013	10.654	0.123	0.123	0.000	0.000	0.000	0.000
334	A	360	ASN	0	-0.017	-0.011	12.044	-0.120	-0.120	0.000	0.000	0.000	0.000
335	A	361	PRO	0	0.010	0.012	13.602	0.056	0.056	0.000	0.000	0.000	0.000
336	A	362	PHE	0	0.016	0.004	16.141	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	363	LYS	1	0.982	1.015	17.504	0.324	0.324	0.000	0.000	0.000	0.000

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