FMO DATABASE

FMODB ID: 4L9RN

Calculation Name: 4F3L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WTL8

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4488074.74561
FMO2-HF: Nuclear repulsion	4356364.437668
FMO2-HF: Total energy	-131710.307942
FMO2-MP2: Total energy	-132091.884843

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:42:SER)

Summations of interaction energy for fragment #1(A:42:SER)

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.
-13.548	-9.916	0.14	-1.503	-2.27	0.004

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.007

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	44	LYS	1	0.905	0.928	3.454	-4.947	-2.673	0.011	-1.142	-1.143	0.004
4	A	45	LYS	1	0.974	1.001	3.116	-5.574	-4.746	0.128	-0.208	-0.749	0.000
5	A	46	ARG	1	0.997	0.994	4.122	-2.425	-1.895	0.001	-0.153	-0.378	0.000
6	A	47	ARG	1	0.960	0.989	6.250	-1.183	-1.183	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.834	-0.913	7.686	1.607	1.607	0.000	0.000	0.000	0.000
8	A	49	GLN	0	0.018	-0.004	7.374	0.210	0.210	0.000	0.000	0.000	0.000
9	A	50	PHE	0	0.030	0.021	10.005	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	51	ASN	0	0.018	-0.007	11.920	-0.216	-0.216	0.000	0.000	0.000	0.000
11	A	52	VAL	0	0.000	0.004	13.088	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	53	LEU	0	0.052	0.033	13.441	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	54	ILE	0	-0.031	-0.005	16.091	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	55	LYS	1	0.946	0.959	17.706	-0.468	-0.468	0.000	0.000	0.000	0.000
15	A	56	GLU	-1	-0.905	-0.940	18.949	0.374	0.374	0.000	0.000	0.000	0.000
16	A	57	LEU	0	0.031	0.023	20.335	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	58	GLY	0	0.023	-0.010	22.076	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	59	SER	0	-0.157	-0.088	23.549	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	60	MET	0	0.030	0.018	23.483	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	61	LEU	0	-0.079	-0.023	25.867	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	62	PRO	0	0.044	0.049	28.899	0.001	0.001	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.021	-0.009	32.301	0.001	0.001	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.019	0.004	33.345	0.010	0.010	0.000	0.000	0.000	0.000
24	A	65	ALA	0	0.026	0.013	31.803	0.008	0.008	0.000	0.000	0.000	0.000
25	A	66	ARG	1	0.997	1.006	25.616	-0.225	-0.225	0.000	0.000	0.000	0.000
26	A	67	LYS	1	0.931	0.961	26.453	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	68	MET	0	0.034	0.004	22.005	0.024	0.024	0.000	0.000	0.000	0.000
28	A	69	ASP	-1	-0.827	-0.878	21.178	0.256	0.256	0.000	0.000	0.000	0.000
29	A	70	LYS	1	0.944	0.964	13.403	-0.588	-0.588	0.000	0.000	0.000	0.000
30	A	71	SER	0	0.040	0.024	20.033	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.068	-0.064	22.442	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	73	VAL	0	-0.022	-0.007	21.967	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	74	LEU	0	0.006	0.016	18.993	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	75	GLN	0	-0.050	-0.026	23.444	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	76	LYS	1	0.899	0.934	26.857	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	77	SER	0	0.015	-0.011	24.836	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	78	ILE	0	-0.041	-0.019	24.373	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	79	ASP	-1	-0.849	-0.921	27.916	0.095	0.095	0.000	0.000	0.000	0.000
39	A	80	PHE	0	-0.006	0.005	29.895	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.032	0.004	26.301	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	82	ARG	1	0.895	0.957	30.384	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.901	0.930	33.101	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	84	HIS	0	0.040	0.048	33.649	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.930	0.969	30.591	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	86	GLU	-1	-0.819	-0.892	36.022	0.066	0.066	0.000	0.000	0.000	0.000
46	A	87	THR	0	-0.010	-0.029	38.722	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.044	-0.033	37.886	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	89	ALA	0	-0.024	-0.012	39.990	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	90	GLN	0	-0.078	-0.041	41.738	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	91	SER	0	-0.008	0.014	43.724	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	92	ASP	-1	-0.849	-0.899	45.496	0.050	0.050	0.000	0.000	0.000	0.000
52	A	93	ALA	0	0.031	0.020	47.363	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	94	SER	0	0.021	-0.001	46.727	0.002	0.002	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.856	-0.941	46.800	0.045	0.045	0.000	0.000	0.000	0.000
55	A	96	ILE	0	-0.045	-0.027	41.690	0.002	0.002	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.814	0.913	41.905	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	98	GLN	0	-0.067	-0.023	42.786	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	99	ASP	-1	-0.956	-0.969	41.529	0.046	0.046	0.000	0.000	0.000	0.000
59	A	100	TRP	0	-0.010	0.002	42.352	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.845	0.929	35.806	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	102	PRO	0	0.041	0.029	39.575	0.001	0.001	0.000	0.000	0.000	0.000
62	A	103	THR	0	-0.011	-0.026	33.767	0.006	0.006	0.000	0.000	0.000	0.000
63	A	104	PHE	0	-0.037	-0.023	35.101	0.005	0.005	0.000	0.000	0.000	0.000
64	A	105	LEU	0	0.008	0.029	36.514	0.001	0.001	0.000	0.000	0.000	0.000
65	A	106	SER	0	-0.001	-0.029	35.154	0.005	0.005	0.000	0.000	0.000	0.000
66	A	107	ASN	0	0.017	-0.032	33.987	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	108	GLU	-1	-0.916	-0.934	36.700	0.093	0.093	0.000	0.000	0.000	0.000
68	A	109	GLU	-1	-0.746	-0.845	38.283	0.065	0.065	0.000	0.000	0.000	0.000
69	A	110	PHE	0	-0.027	-0.028	40.136	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	111	THR	0	-0.046	-0.035	40.311	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	112	GLN	0	-0.010	-0.003	42.843	0.001	0.001	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.014	0.011	44.652	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	114	MET	0	-0.039	-0.018	45.708	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	115	LEU	0	-0.022	-0.017	45.696	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.863	-0.918	48.723	0.049	0.049	0.000	0.000	0.000	0.000
76	A	117	ALA	0	-0.046	-0.019	50.496	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	118	LEU	0	-0.089	-0.043	49.570	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.727	-0.839	52.988	0.041	0.041	0.000	0.000	0.000	0.000
79	A	120	GLY	0	0.012	-0.008	51.607	0.000	0.000	0.000	0.000	0.000	0.000
80	A	121	PHE	0	-0.001	-0.002	49.244	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	PHE	0	-0.001	-0.013	42.672	0.000	0.000	0.000	0.000	0.000	0.000
82	A	123	LEU	0	0.027	0.019	47.469	0.000	0.000	0.000	0.000	0.000	0.000
83	A	124	ALA	0	-0.028	-0.014	45.129	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	ILE	0	0.054	0.033	47.167	0.000	0.000	0.000	0.000	0.000	0.000
85	A	126	MET	0	-0.026	-0.010	44.589	0.001	0.001	0.000	0.000	0.000	0.000
86	A	127	THR	0	0.001	0.005	49.354	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	128	ASP	-1	-0.952	-0.962	51.495	0.064	0.064	0.000	0.000	0.000	0.000
88	A	129	GLY	0	0.026	0.014	52.695	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	130	SER	0	-0.050	-0.035	51.044	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	131	ILE	0	-0.032	-0.015	49.565	0.003	0.003	0.000	0.000	0.000	0.000
91	A	132	ILE	0	-0.034	-0.036	43.935	0.002	0.002	0.000	0.000	0.000	0.000
92	A	133	TYR	0	-0.022	-0.023	42.681	0.003	0.003	0.000	0.000	0.000	0.000
93	A	134	VAL	0	0.036	0.009	45.985	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	135	SER	0	-0.049	-0.007	45.317	0.001	0.001	0.000	0.000	0.000	0.000
95	A	136	GLU	-1	-0.764	-0.883	46.217	0.068	0.068	0.000	0.000	0.000	0.000
96	A	137	SER	0	-0.001	0.002	48.105	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	138	VAL	0	0.016	0.006	50.467	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	139	THR	0	-0.020	-0.021	52.277	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	SER	0	-0.025	-0.013	53.594	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	141	LEU	0	-0.082	-0.029	53.067	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	142	LEU	0	-0.024	-0.030	56.162	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.777	-0.845	57.440	0.040	0.040	0.000	0.000	0.000	0.000
103	A	144	HIS	0	-0.040	-0.021	55.624	0.000	0.000	0.000	0.000	0.000	0.000
104	A	145	LEU	0	0.011	0.004	52.924	0.001	0.001	0.000	0.000	0.000	0.000
105	A	146	PRO	0	0.066	0.024	48.583	0.000	0.000	0.000	0.000	0.000	0.000
106	A	147	SER	0	-0.018	-0.012	50.635	0.002	0.002	0.000	0.000	0.000	0.000
107	A	148	ASP	-1	-0.809	-0.876	51.445	0.054	0.054	0.000	0.000	0.000	0.000
108	A	149	LEU	0	-0.053	-0.020	52.005	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	VAL	0	-0.031	-0.031	46.938	0.001	0.001	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.938	-0.961	48.472	0.080	0.080	0.000	0.000	0.000	0.000
111	A	152	GLN	0	-0.028	0.002	51.045	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	153	SER	0	0.001	0.006	53.688	0.002	0.002	0.000	0.000	0.000	0.000
113	A	154	ILE	0	0.063	0.001	54.405	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	155	PHE	0	-0.029	-0.024	56.518	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	156	ASN	0	-0.028	-0.005	58.990	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	157	PHE	0	0.000	0.009	56.773	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	ILE	0	-0.018	0.022	58.245	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	159	PRO	0	0.035	0.026	62.315	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	GLU	-1	-0.850	-0.938	65.697	0.039	0.039	0.000	0.000	0.000	0.000
120	A	161	GLY	0	-0.069	-0.029	67.201	0.000	0.000	0.000	0.000	0.000	0.000
121	A	162	GLU	-1	-0.829	-0.910	64.138	0.039	0.039	0.000	0.000	0.000	0.000
122	A	163	HIS	0	-0.011	0.000	62.845	0.002	0.002	0.000	0.000	0.000	0.000
123	A	164	SER	0	0.000	0.002	62.369	0.001	0.001	0.000	0.000	0.000	0.000
124	A	165	GLU	-1	-0.787	-0.870	62.567	0.043	0.043	0.000	0.000	0.000	0.000
125	A	166	VAL	0	0.052	0.025	57.872	0.001	0.001	0.000	0.000	0.000	0.000
126	A	167	TYR	0	0.032	0.010	58.310	0.001	0.001	0.000	0.000	0.000	0.000
127	A	168	LYS	1	0.818	0.892	58.151	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	169	ILE	0	-0.009	0.023	55.445	0.002	0.002	0.000	0.000	0.000	0.000
129	A	170	LEU	0	-0.010	-0.004	52.781	0.002	0.002	0.000	0.000	0.000	0.000
130	A	171	SER	0	-0.045	-0.042	53.563	0.003	0.003	0.000	0.000	0.000	0.000
131	A	172	THR	0	-0.101	-0.068	55.125	0.000	0.000	0.000	0.000	0.000	0.000
132	A	173	HIS	1	0.833	0.935	48.537	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	174	LEU	0	0.026	0.016	50.201	0.003	0.003	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.085	-0.048	45.620	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	176	GLU	-1	-0.894	-0.932	44.837	0.087	0.087	0.000	0.000	0.000	0.000
136	A	177	SER	0	-0.042	-0.028	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	178	ASP	-1	-0.794	-0.870	39.941	0.091	0.091	0.000	0.000	0.000	0.000
138	A	179	SER	0	0.001	-0.023	34.619	0.002	0.002	0.000	0.000	0.000	0.000
139	A	180	LEU	0	-0.080	-0.050	34.045	0.005	0.005	0.000	0.000	0.000	0.000
140	A	181	THR	0	-0.030	-0.028	36.255	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	182	PRO	0	0.008	0.011	35.936	0.000	0.000	0.000	0.000	0.000	0.000
142	A	183	GLU	-1	-0.739	-0.845	38.556	0.095	0.095	0.000	0.000	0.000	0.000
143	A	184	TYR	0	0.039	0.022	36.477	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	185	LEU	0	-0.030	-0.013	38.131	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	186	LYS	1	0.818	0.913	42.557	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	187	SER	0	0.082	0.007	45.380	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	LYS	1	0.922	0.961	48.866	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	189	ASN	0	-0.052	-0.036	44.513	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	190	GLN	0	0.025	0.028	45.082	0.002	0.002	0.000	0.000	0.000	0.000
150	A	191	LEU	0	-0.027	-0.016	49.468	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	192	GLU	-1	-0.833	-0.905	52.285	0.048	0.048	0.000	0.000	0.000	0.000
152	A	193	PHE	0	-0.060	-0.025	54.204	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	CYS	0	-0.047	-0.012	57.633	0.001	0.001	0.000	0.000	0.000	0.000
154	A	195	CYS	0	-0.021	0.002	59.575	0.000	0.000	0.000	0.000	0.000	0.000
155	A	196	HIS	0	-0.067	-0.052	61.249	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	197	MET	0	-0.027	-0.021	55.472	0.002	0.002	0.000	0.000	0.000	0.000
157	A	198	LEU	0	-0.025	-0.018	61.001	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	199	ARG	1	0.813	0.892	60.644	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	200	GLY	0	-0.038	-0.015	60.470	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	201	THR	0	0.016	-0.008	61.468	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	202	ILE	0	0.006	0.005	62.152	0.001	0.001	0.000	0.000	0.000	0.000
162	A	203	ASP	-1	-0.903	-0.959	64.430	0.033	0.033	0.000	0.000	0.000	0.000
163	A	204	PRO	0	-0.022	-0.014	67.619	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	LYS	1	0.875	0.943	68.766	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	206	GLU	-1	-0.915	-0.946	67.996	0.034	0.034	0.000	0.000	0.000	0.000
166	A	207	PRO	0	-0.033	-0.009	70.358	0.001	0.001	0.000	0.000	0.000	0.000
167	A	208	SER	0	-0.001	-0.001	67.751	0.001	0.001	0.000	0.000	0.000	0.000
168	A	209	THR	0	0.039	0.012	66.757	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	210	TYR	0	-0.026	-0.021	64.117	0.002	0.002	0.000	0.000	0.000	0.000
170	A	211	GLU	-1	-0.784	-0.873	61.267	0.037	0.037	0.000	0.000	0.000	0.000
171	A	212	TYR	0	-0.046	-0.023	62.201	0.001	0.001	0.000	0.000	0.000	0.000
172	A	213	VAL	0	0.034	0.012	57.323	0.000	0.000	0.000	0.000	0.000	0.000
173	A	214	ARG	1	0.872	0.898	55.621	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	215	PHE	0	0.019	0.018	52.725	0.002	0.002	0.000	0.000	0.000	0.000
175	A	216	ILE	0	0.016	0.001	49.991	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	217	GLY	0	0.026	0.004	48.110	0.002	0.002	0.000	0.000	0.000	0.000
177	A	218	ASN	0	-0.079	-0.043	44.172	0.002	0.002	0.000	0.000	0.000	0.000
178	A	219	PHE	0	-0.036	-0.006	46.783	0.002	0.002	0.000	0.000	0.000	0.000
179	A	220	LYS	1	0.823	0.897	37.909	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	221	SER	0	0.013	-0.019	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	222	LEU	0	-0.012	-0.006	39.572	0.007	0.007	0.000	0.000	0.000	0.000
182	A	223	THR	0	-0.026	-0.006	35.051	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	248	ARG	1	0.992	0.994	43.461	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	249	VAL	0	-0.024	-0.021	43.940	0.004	0.004	0.000	0.000	0.000	0.000
185	A	250	CYS	0	-0.020	0.000	44.108	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	251	PHE	0	0.031	0.019	46.524	0.001	0.001	0.000	0.000	0.000	0.000
187	A	252	VAL	0	-0.001	-0.003	43.175	0.000	0.000	0.000	0.000	0.000	0.000
188	A	253	ALA	0	0.007	-0.002	46.509	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	254	THR	0	0.000	0.005	47.435	0.002	0.002	0.000	0.000	0.000	0.000
190	A	255	VAL	0	-0.018	-0.010	49.375	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	256	ARG	1	0.899	0.944	52.422	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	257	LEU	0	0.030	0.017	54.924	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	258	ALA	0	-0.066	-0.031	58.303	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	259	THR	0	-0.032	-0.016	60.954	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	260	PRO	0	-0.026	0.001	59.663	0.001	0.001	0.000	0.000	0.000	0.000
196	A	261	GLN	0	-0.033	-0.027	58.384	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	262	PHE	0	-0.043	-0.034	58.385	0.001	0.001	0.000	0.000	0.000	0.000
198	A	263	ILE	0	-0.007	0.002	59.228	0.000	0.000	0.000	0.000	0.000	0.000
199	A	264	LYS	1	0.868	0.942	54.277	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	265	GLU	-1	-0.787	-0.887	57.472	0.038	0.038	0.000	0.000	0.000	0.000
201	A	266	MET	0	0.010	0.016	51.403	0.001	0.001	0.000	0.000	0.000	0.000
202	A	267	CYS	0	-0.065	-0.037	52.764	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	268	THR	0	-0.032	-0.034	48.083	0.000	0.000	0.000	0.000	0.000	0.000
204	A	269	VAL	0	-0.034	-0.011	49.091	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	270	GLU	-1	-0.939	-0.955	44.411	0.061	0.061	0.000	0.000	0.000	0.000
206	A	271	GLU	-1	-0.930	-0.967	43.960	0.063	0.063	0.000	0.000	0.000	0.000
207	A	272	PRO	0	-0.055	-0.025	43.142	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	273	ASN	0	-0.050	-0.042	45.942	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	274	GLU	-1	-0.836	-0.914	48.791	0.047	0.047	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.864	-0.930	50.916	0.034	0.034	0.000	0.000	0.000	0.000
211	A	276	PHE	0	-0.015	0.001	53.603	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	277	THR	0	-0.006	-0.009	56.186	0.000	0.000	0.000	0.000	0.000	0.000
213	A	278	SER	0	-0.023	-0.005	59.521	0.000	0.000	0.000	0.000	0.000	0.000
214	A	279	ARG	1	0.862	0.946	62.689	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	280	HIS	0	0.034	0.039	66.088	0.001	0.001	0.000	0.000	0.000	0.000
216	A	281	SER	0	0.056	0.010	69.276	0.000	0.000	0.000	0.000	0.000	0.000
217	A	282	LEU	0	-0.011	-0.015	72.765	0.001	0.001	0.000	0.000	0.000	0.000
218	A	283	GLU	-1	-0.872	-0.925	75.060	0.015	0.015	0.000	0.000	0.000	0.000
219	A	284	TRP	0	0.003	-0.009	68.229	0.000	0.000	0.000	0.000	0.000	0.000
220	A	285	LYS	1	0.849	0.927	70.878	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	286	PHE	0	0.019	0.030	63.305	0.000	0.000	0.000	0.000	0.000	0.000
222	A	287	LEU	0	-0.034	-0.022	67.488	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	288	PHE	0	-0.040	-0.044	59.959	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	289	LEU	0	0.051	0.022	58.913	0.001	0.001	0.000	0.000	0.000	0.000
225	A	290	ASP	-1	-0.801	-0.889	56.326	0.028	0.028	0.000	0.000	0.000	0.000
226	A	291	HIS	0	0.018	-0.007	51.140	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	292	ARG	1	0.796	0.865	51.840	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	293	ALA	0	0.042	0.029	52.885	0.002	0.002	0.000	0.000	0.000	0.000
229	A	294	PRO	0	-0.014	0.004	52.983	0.001	0.001	0.000	0.000	0.000	0.000
230	A	295	PRO	0	-0.059	-0.029	48.595	0.000	0.000	0.000	0.000	0.000	0.000
231	A	296	ILE	0	0.048	0.053	50.337	0.001	0.001	0.000	0.000	0.000	0.000
232	A	297	ILE	0	-0.011	-0.018	52.634	0.000	0.000	0.000	0.000	0.000	0.000
233	A	298	GLY	0	0.003	0.008	53.930	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	299	TYR	0	-0.071	-0.043	54.958	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	300	LEU	0	0.007	-0.002	54.253	0.000	0.000	0.000	0.000	0.000	0.000
236	A	301	PRO	0	0.040	0.007	57.544	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	302	PHE	0	-0.044	-0.034	58.850	0.000	0.000	0.000	0.000	0.000	0.000
238	A	303	GLU	-1	-0.811	-0.872	58.865	0.022	0.022	0.000	0.000	0.000	0.000
239	A	304	VAL	0	0.078	0.056	61.956	0.000	0.000	0.000	0.000	0.000	0.000
240	A	305	LEU	0	-0.065	-0.003	63.898	0.000	0.000	0.000	0.000	0.000	0.000
241	A	306	GLY	0	-0.036	-0.016	66.580	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	307	THR	0	-0.040	-0.032	67.263	0.000	0.000	0.000	0.000	0.000	0.000
243	A	308	SER	0	-0.039	-0.054	69.456	0.000	0.000	0.000	0.000	0.000	0.000
244	A	309	GLY	0	0.036	-0.002	67.557	0.001	0.001	0.000	0.000	0.000	0.000
245	A	310	TYR	0	-0.039	-0.053	67.865	0.001	0.001	0.000	0.000	0.000	0.000
246	A	311	ASP	-1	-0.869	-0.902	68.436	0.021	0.021	0.000	0.000	0.000	0.000
247	A	312	TYR	0	-0.043	-0.025	63.132	0.001	0.001	0.000	0.000	0.000	0.000
248	A	313	TYR	0	-0.024	0.008	64.588	0.001	0.001	0.000	0.000	0.000	0.000
249	A	314	HIS	0	0.075	0.052	64.105	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	315	VAL	0	0.029	-0.003	66.907	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	316	ASP	-1	-0.899	-0.948	68.459	0.029	0.029	0.000	0.000	0.000	0.000
252	A	317	ASP	-1	-0.780	-0.886	65.671	0.032	0.032	0.000	0.000	0.000	0.000
253	A	318	LEU	0	-0.049	-0.013	69.388	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	319	GLU	-1	-0.862	-0.913	71.990	0.024	0.024	0.000	0.000	0.000	0.000
255	A	320	ASN	0	0.040	0.009	70.596	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	321	LEU	0	0.019	0.017	67.047	0.000	0.000	0.000	0.000	0.000	0.000
257	A	322	ALA	0	0.017	0.009	71.144	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	323	LYS	1	0.879	0.931	74.677	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	324	CYS	0	-0.067	-0.036	70.677	0.000	0.000	0.000	0.000	0.000	0.000
260	A	325	HIS	0	0.019	0.013	69.371	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	326	GLU	-1	-0.895	-0.941	73.940	0.020	0.020	0.000	0.000	0.000	0.000
262	A	327	HIS	0	-0.025	-0.008	73.041	0.000	0.000	0.000	0.000	0.000	0.000
263	A	328	LEU	0	0.008	-0.001	70.864	0.000	0.000	0.000	0.000	0.000	0.000
264	A	329	MET	0	-0.069	-0.040	74.324	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	330	GLN	0	-0.049	0.000	77.380	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	331	TYR	0	-0.015	-0.013	75.395	0.000	0.000	0.000	0.000	0.000	0.000
267	A	332	GLY	0	-0.038	-0.014	74.683	0.000	0.000	0.000	0.000	0.000	0.000
268	A	333	LYS	1	0.855	0.908	70.084	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	334	GLY	0	0.039	0.013	69.269	0.000	0.000	0.000	0.000	0.000	0.000
270	A	335	LYS	1	0.865	0.937	62.905	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	336	SER	0	-0.023	-0.015	65.100	0.000	0.000	0.000	0.000	0.000	0.000
272	A	337	CYS	0	0.012	0.006	65.755	0.000	0.000	0.000	0.000	0.000	0.000
273	A	338	TYR	0	-0.009	-0.034	59.225	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	339	TYR	0	-0.083	-0.044	62.691	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.836	0.911	61.030	-0.033	-0.033	0.000	0.000	0.000	0.000
276	A	341	PHE	0	-0.037	-0.029	59.750	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	342	LEU	0	0.013	0.014	60.025	0.002	0.002	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.005	-0.009	55.477	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	344	LYS	1	0.843	0.896	56.435	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	345	GLY	0	-0.047	-0.025	55.090	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	346	GLN	0	-0.077	-0.042	56.145	0.001	0.001	0.000	0.000	0.000	0.000
282	A	347	GLN	0	0.068	0.045	51.784	0.002	0.002	0.000	0.000	0.000	0.000
283	A	348	TRP	0	0.028	0.005	57.301	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	349	ILE	0	0.026	0.016	54.646	0.002	0.002	0.000	0.000	0.000	0.000
285	A	350	TRP	0	0.024	-0.001	56.834	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	351	LEU	0	-0.029	-0.015	57.327	0.001	0.001	0.000	0.000	0.000	0.000
287	A	352	GLN	0	0.059	0.043	59.521	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	353	THR	0	-0.039	-0.007	60.555	0.000	0.000	0.000	0.000	0.000	0.000
289	A	354	HIS	0	0.041	0.038	60.502	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	355	TYR	0	0.056	0.010	64.320	0.000	0.000	0.000	0.000	0.000	0.000
291	A	356	TYR	0	-0.005	-0.018	64.857	0.000	0.000	0.000	0.000	0.000	0.000
292	A	357	ILE	0	-0.018	0.007	69.451	0.000	0.000	0.000	0.000	0.000	0.000
293	A	358	THR	0	-0.016	-0.004	69.844	0.000	0.000	0.000	0.000	0.000	0.000
294	A	359	TYR	0	0.007	-0.014	72.168	0.000	0.000	0.000	0.000	0.000	0.000
295	A	360	HIS	0	0.045	0.032	74.976	0.000	0.000	0.000	0.000	0.000	0.000
296	A	361	GLN	0	-0.033	-0.025	73.559	0.000	0.000	0.000	0.000	0.000	0.000
297	A	362	TRP	0	0.003	-0.001	76.779	0.000	0.000	0.000	0.000	0.000	0.000
298	A	363	ASN	0	-0.011	-0.019	80.517	0.000	0.000	0.000	0.000	0.000	0.000
299	A	364	SER	0	0.016	0.017	79.491	0.000	0.000	0.000	0.000	0.000	0.000
300	A	365	ARG	1	0.905	0.960	80.371	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	366	PRO	0	0.025	0.014	76.820	0.000	0.000	0.000	0.000	0.000	0.000
302	A	367	GLU	-1	-0.907	-0.956	73.315	0.013	0.013	0.000	0.000	0.000	0.000
303	A	368	PHE	0	-0.026	-0.022	68.223	0.000	0.000	0.000	0.000	0.000	0.000
304	A	369	ILE	0	-0.004	0.011	68.670	0.000	0.000	0.000	0.000	0.000	0.000
305	A	370	VAL	0	-0.028	-0.012	64.208	0.000	0.000	0.000	0.000	0.000	0.000
306	A	371	CYS	0	-0.060	-0.013	64.092	0.000	0.000	0.000	0.000	0.000	0.000
307	A	372	THR	0	0.022	0.002	58.545	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	373	HIS	1	0.817	0.896	58.584	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	374	THR	0	0.045	0.021	55.043	0.000	0.000	0.000	0.000	0.000	0.000
310	A	375	VAL	0	0.016	0.015	53.118	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	376	VAL	0	-0.026	-0.005	54.128	0.001	0.001	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.014	0.012	51.845	0.000	0.000	0.000	0.000	0.000	0.000
313	A	378	TYR	0	0.032	-0.019	53.752	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	379	ALA	0	-0.014	-0.009	53.072	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	380	GLU	-1	-0.880	-0.915	55.053	0.045	0.045	0.000	0.000	0.000	0.000
316	A	381	VAL	0	-0.001	-0.006	56.750	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	382	ARG	1	0.835	0.902	57.313	-0.051	-0.051	0.000	0.000	0.000	0.000
318	A	383	ALA	0	-0.079	-0.027	57.702	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	384	GLU	-1	-1.027	-1.003	59.807	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)