FMO DATABASE

FMODB ID: LN2M9

Calculation Name: 5GUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P05096

Base Structure: X-ray

Registration Date: 2023-09-24

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4856292.72547
FMO2-HF: Nuclear repulsion	4727112.572302
FMO2-HF: Total energy	-129180.153168
FMO2-MP2: Total energy	-129558.752048

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:112:SER)

Summations of interaction energy for fragment #1(A:112: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.
-9.984	-4.328	0.81	-2.594	-3.873	0.005

Interaction energy analysis for fragmet #1(A:112:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.009

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	114	GLU	-1	-0.898	-0.960	3.110	-1.322	1.781	0.156	-1.474	-1.786	0.008
4	A	115	GLN	0	0.009	0.000	2.864	-4.594	-2.280	0.655	-1.079	-1.890	-0.003
5	A	116	LYS	1	0.988	1.002	4.643	-3.438	-3.199	-0.001	-0.041	-0.197	0.000
6	A	117	MET	0	-0.039	-0.017	6.620	-0.439	-0.439	0.000	0.000	0.000	0.000
7	A	118	ALA	0	0.048	0.043	7.841	-0.316	-0.316	0.000	0.000	0.000	0.000
8	A	119	GLU	-1	-0.914	-0.958	6.888	1.250	1.250	0.000	0.000	0.000	0.000
9	A	120	ALA	0	-0.008	-0.004	10.414	-0.194	-0.194	0.000	0.000	0.000	0.000
10	A	121	HIS	0	-0.020	-0.021	12.290	-0.228	-0.228	0.000	0.000	0.000	0.000
11	A	122	GLU	-1	-0.839	-0.918	12.886	0.474	0.474	0.000	0.000	0.000	0.000
12	A	123	LEU	0	-0.101	-0.049	14.565	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	124	LEU	0	0.007	-0.015	16.373	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	125	LYS	1	0.897	0.976	18.026	-0.408	-0.408	0.000	0.000	0.000	0.000
15	A	126	LYS	1	0.949	0.971	16.929	-0.429	-0.429	0.000	0.000	0.000	0.000
16	A	127	PHE	0	-0.021	-0.004	20.718	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	128	TYR	0	0.064	0.022	20.501	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	129	HIS	0	-0.035	-0.011	23.881	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	130	HIS	0	0.023	0.014	25.157	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	131	LEU	0	-0.021	-0.019	25.424	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	132	LEU	0	-0.038	0.017	28.314	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	133	ILE	0	-0.035	-0.021	29.957	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	134	ASN	0	-0.030	-0.018	29.446	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	135	THR	0	-0.073	-0.055	30.089	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	136	LYS	1	1.006	1.003	33.209	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	137	GLU	-1	-0.888	-0.949	32.351	0.132	0.132	0.000	0.000	0.000	0.000
27	A	138	GLY	0	-0.012	0.005	32.534	0.001	0.001	0.000	0.000	0.000	0.000
28	A	139	GLN	0	0.021	0.010	33.142	0.000	0.000	0.000	0.000	0.000	0.000
29	A	140	GLU	-1	-0.915	-0.943	36.814	0.110	0.110	0.000	0.000	0.000	0.000
30	A	141	ALA	0	-0.005	-0.023	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	142	LEU	0	-0.021	-0.016	33.830	0.000	0.000	0.000	0.000	0.000	0.000
32	A	143	ASP	-1	-0.898	-0.960	35.591	0.098	0.098	0.000	0.000	0.000	0.000
33	A	144	TYR	0	0.017	0.008	35.656	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	145	LEU	0	-0.048	-0.017	31.988	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	146	LEU	0	-0.016	-0.006	36.644	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	147	SER	0	-0.089	-0.035	39.266	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	148	ARG	1	0.920	0.955	37.712	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	149	GLY	0	0.004	-0.003	39.330	0.002	0.002	0.000	0.000	0.000	0.000
39	A	150	PHE	0	-0.039	-0.007	32.582	0.003	0.003	0.000	0.000	0.000	0.000
40	A	151	THR	0	0.135	0.060	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	152	LYS	1	0.966	0.965	33.827	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	153	GLU	-1	-0.909	-0.951	33.503	0.114	0.114	0.000	0.000	0.000	0.000
43	A	154	LEU	0	0.054	0.030	32.854	0.009	0.009	0.000	0.000	0.000	0.000
44	A	155	ILE	0	-0.052	-0.019	30.230	0.012	0.012	0.000	0.000	0.000	0.000
45	A	156	ASN	0	0.001	-0.021	29.022	0.020	0.020	0.000	0.000	0.000	0.000
46	A	157	GLU	-1	-0.931	-0.943	27.996	0.156	0.156	0.000	0.000	0.000	0.000
47	A	158	PHE	0	-0.044	-0.049	26.888	0.014	0.014	0.000	0.000	0.000	0.000
48	A	159	GLN	0	-0.022	-0.012	22.545	0.033	0.033	0.000	0.000	0.000	0.000
49	A	160	ILE	0	-0.029	0.003	24.953	0.018	0.018	0.000	0.000	0.000	0.000
50	A	161	GLY	0	0.041	0.002	25.717	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	162	TYR	0	-0.055	-0.058	26.753	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	163	ALA	0	-0.008	-0.001	24.897	0.013	0.013	0.000	0.000	0.000	0.000
53	A	164	LEU	0	0.041	0.006	26.556	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	165	ASP	-1	-0.891	-0.939	28.369	0.147	0.147	0.000	0.000	0.000	0.000
55	A	166	SER	0	0.003	0.009	28.026	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	167	TRP	0	0.052	0.012	27.291	0.011	0.011	0.000	0.000	0.000	0.000
57	A	168	ASP	-1	-0.862	-0.917	24.261	0.184	0.184	0.000	0.000	0.000	0.000
58	A	169	PHE	0	0.015	0.016	23.951	0.015	0.015	0.000	0.000	0.000	0.000
59	A	170	ILE	0	-0.001	-0.038	19.403	0.013	0.013	0.000	0.000	0.000	0.000
60	A	171	THR	0	0.025	0.007	19.492	0.041	0.041	0.000	0.000	0.000	0.000
61	A	172	LYS	1	0.922	0.972	19.405	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	173	PHE	0	-0.109	-0.057	18.487	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	174	LEU	0	0.030	0.004	14.929	0.021	0.021	0.000	0.000	0.000	0.000
64	A	175	VAL	0	0.074	0.047	15.523	0.043	0.043	0.000	0.000	0.000	0.000
65	A	176	LYS	1	0.927	0.977	16.733	-0.256	-0.256	0.000	0.000	0.000	0.000
66	A	177	ARG	1	0.793	0.889	15.589	-0.355	-0.355	0.000	0.000	0.000	0.000
67	A	178	GLY	0	0.034	0.034	13.121	0.050	0.050	0.000	0.000	0.000	0.000
68	A	179	PHE	0	-0.034	-0.016	9.542	0.081	0.081	0.000	0.000	0.000	0.000
69	A	180	SER	0	0.008	0.000	10.231	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	181	GLU	-1	-0.777	-0.916	12.210	0.315	0.315	0.000	0.000	0.000	0.000
71	A	182	ALA	0	0.017	0.013	12.742	0.016	0.016	0.000	0.000	0.000	0.000
72	A	183	GLN	0	-0.068	-0.029	6.449	0.306	0.306	0.000	0.000	0.000	0.000
73	A	184	MET	0	0.055	0.025	10.692	0.112	0.112	0.000	0.000	0.000	0.000
74	A	185	GLU	-1	-0.981	-0.983	13.179	0.300	0.300	0.000	0.000	0.000	0.000
75	A	186	LYS	1	0.972	0.984	9.692	-0.275	-0.275	0.000	0.000	0.000	0.000
76	A	187	ALA	0	-0.013	-0.010	11.156	0.037	0.037	0.000	0.000	0.000	0.000
77	A	188	GLY	0	-0.001	-0.002	12.481	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	189	LEU	0	-0.041	-0.025	13.890	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	190	LEU	0	-0.039	-0.019	16.813	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	191	ILE	0	-0.017	0.002	18.646	0.011	0.011	0.000	0.000	0.000	0.000
81	A	192	ARG	1	0.944	0.957	16.852	-0.174	-0.174	0.000	0.000	0.000	0.000
82	A	193	ARG	1	0.856	0.929	21.509	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	194	GLU	-1	-0.902	-0.942	24.709	0.088	0.088	0.000	0.000	0.000	0.000
84	A	195	ASP	-1	-0.759	-0.795	26.685	0.089	0.089	0.000	0.000	0.000	0.000
85	A	196	GLY	0	-0.042	-0.028	23.915	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	197	SER	0	-0.103	-0.140	24.383	0.000	0.000	0.000	0.000	0.000	0.000
87	A	198	GLY	0	-0.015	-0.011	22.397	0.001	0.001	0.000	0.000	0.000	0.000
88	A	199	TYR	0	-0.031	0.003	17.349	0.007	0.007	0.000	0.000	0.000	0.000
89	A	200	PHE	0	0.023	0.014	21.875	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	201	ASP	-1	-0.745	-0.882	21.830	0.289	0.289	0.000	0.000	0.000	0.000
91	A	202	ARG	1	0.910	0.958	19.709	-0.315	-0.315	0.000	0.000	0.000	0.000
92	A	203	PHE	0	-0.060	-0.049	19.543	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	204	ARG	1	0.909	0.948	24.341	-0.177	-0.177	0.000	0.000	0.000	0.000
94	A	205	ASN	0	0.052	0.068	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	206	ARG	1	0.781	0.889	26.641	-0.185	-0.185	0.000	0.000	0.000	0.000
96	A	207	VAL	0	0.038	0.019	28.559	0.008	0.008	0.000	0.000	0.000	0.000
97	A	208	MET	0	-0.075	-0.018	23.950	0.011	0.011	0.000	0.000	0.000	0.000
98	A	209	PHE	0	0.057	0.020	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	210	PRO	0	0.009	-0.001	20.736	0.020	0.020	0.000	0.000	0.000	0.000
100	A	211	ILE	0	-0.014	-0.004	19.189	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	212	HIS	0	0.000	0.004	18.096	0.057	0.057	0.000	0.000	0.000	0.000
102	A	213	ASP	-1	-0.756	-0.891	14.250	0.480	0.480	0.000	0.000	0.000	0.000
103	A	214	HIS	0	-0.050	-0.049	17.493	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	215	HIS	0	-0.038	-0.020	15.048	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	216	GLY	0	-0.013	0.000	17.950	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	217	ALA	0	0.009	0.026	13.284	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	218	VAL	0	-0.081	-0.048	15.161	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	219	VAL	0	-0.005	-0.003	12.611	0.103	0.103	0.000	0.000	0.000	0.000
109	A	220	ALA	0	-0.026	-0.014	14.430	0.019	0.019	0.000	0.000	0.000	0.000
110	A	221	PHE	0	-0.021	-0.011	17.135	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	222	SER	0	-0.003	-0.026	20.675	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	223	GLY	0	0.040	0.008	24.181	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	224	ARG	1	0.908	0.965	26.583	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	225	ALA	0	-0.036	-0.025	30.348	0.001	0.001	0.000	0.000	0.000	0.000
115	A	226	LEU	0	0.003	0.016	32.259	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	227	GLY	0	0.079	0.040	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	228	SER	0	0.001	-0.018	36.471	0.002	0.002	0.000	0.000	0.000	0.000
118	A	229	GLN	0	-0.019	-0.001	31.105	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	230	GLN	0	-0.032	0.014	32.588	0.002	0.002	0.000	0.000	0.000	0.000
120	A	231	PRO	0	0.038	-0.004	28.364	0.004	0.004	0.000	0.000	0.000	0.000
121	A	232	LYS	1	1.032	1.018	31.002	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	233	TYR	0	0.027	0.014	28.673	0.001	0.001	0.000	0.000	0.000	0.000
123	A	234	MET	0	-0.025	0.018	24.154	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	235	ASN	0	0.047	0.042	22.517	0.004	0.004	0.000	0.000	0.000	0.000
125	A	236	SER	0	0.030	0.015	17.538	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	237	PRO	0	-0.026	-0.008	17.477	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	238	GLU	-1	-0.814	-0.916	16.363	0.345	0.345	0.000	0.000	0.000	0.000
128	A	239	THR	0	-0.025	0.003	12.495	0.033	0.033	0.000	0.000	0.000	0.000
129	A	240	PRO	0	-0.032	-0.032	8.116	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	241	LEU	0	-0.012	0.000	8.133	0.106	0.106	0.000	0.000	0.000	0.000
131	A	242	PHE	0	-0.033	-0.009	11.144	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	243	HIS	0	0.075	0.031	11.889	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	244	LYS	1	0.920	0.976	17.009	-0.221	-0.221	0.000	0.000	0.000	0.000
134	A	245	SER	0	-0.023	-0.014	20.357	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	246	LYS	1	0.968	0.974	15.369	-0.294	-0.294	0.000	0.000	0.000	0.000
136	A	247	LEU	0	-0.042	0.008	17.591	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	248	LEU	0	0.002	0.000	20.541	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	249	TYR	0	0.041	0.009	23.377	0.016	0.016	0.000	0.000	0.000	0.000
139	A	250	ASN	0	0.018	-0.005	24.002	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	251	PHE	0	0.019	0.008	22.586	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	252	TYR	0	-0.005	-0.010	21.195	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	253	LYS	1	0.870	0.953	23.216	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	254	ALA	0	0.036	0.030	26.345	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	255	ARG	1	0.928	0.985	24.294	-0.148	-0.148	0.000	0.000	0.000	0.000
145	A	256	LEU	0	-0.023	-0.037	27.574	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	257	HIS	0	0.025	0.012	30.244	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	258	ILE	0	0.009	0.007	29.001	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	259	ARG	1	0.914	0.964	29.741	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	260	LYS	1	0.911	0.963	33.423	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	261	GLN	0	-0.039	-0.029	35.935	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	262	GLU	-1	-0.951	-0.953	36.353	0.054	0.054	0.000	0.000	0.000	0.000
152	A	263	ARG	1	0.828	0.886	35.977	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	264	ALA	0	-0.031	-0.018	31.878	0.006	0.006	0.000	0.000	0.000	0.000
154	A	265	VAL	0	0.011	0.011	33.740	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	266	LEU	0	-0.039	-0.026	29.615	0.010	0.010	0.000	0.000	0.000	0.000
156	A	267	PHE	0	0.053	0.005	31.873	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	268	GLU	-1	-0.922	-0.967	30.628	0.119	0.119	0.000	0.000	0.000	0.000
158	A	269	GLY	0	-0.009	-0.004	28.700	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	270	PHE	0	-0.022	-0.040	26.762	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	271	ALA	0	-0.005	-0.002	28.852	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	272	ASP	-1	-0.746	-0.877	32.239	0.112	0.112	0.000	0.000	0.000	0.000
162	A	273	VAL	0	-0.051	-0.018	29.269	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	274	ILE	0	-0.064	-0.029	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	275	SER	0	0.015	0.002	32.635	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	276	ALA	0	0.040	0.034	34.809	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	277	VAL	0	-0.051	-0.029	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	278	SER	0	-0.053	-0.015	34.826	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	279	SER	0	-0.045	-0.020	37.294	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	280	ASP	-1	-0.897	-0.951	38.230	0.083	0.083	0.000	0.000	0.000	0.000
170	A	281	VAL	0	-0.013	0.002	36.088	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	282	LYS	1	0.938	0.982	33.122	-0.097	-0.097	0.000	0.000	0.000	0.000
172	A	283	GLU	-1	-0.856	-0.913	31.929	0.104	0.104	0.000	0.000	0.000	0.000
173	A	284	SER	0	-0.017	-0.015	32.099	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	285	ILE	0	-0.040	-0.027	27.410	0.014	0.014	0.000	0.000	0.000	0.000
175	A	286	ALA	0	0.046	0.031	27.346	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	287	THR	0	-0.014	0.008	26.064	0.018	0.018	0.000	0.000	0.000	0.000
177	A	288	MET	0	0.012	0.007	23.044	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	289	GLY	0	0.019	0.002	24.484	0.009	0.009	0.000	0.000	0.000	0.000
179	A	290	THR	0	-0.065	-0.056	24.300	0.001	0.001	0.000	0.000	0.000	0.000
180	A	291	SER	0	0.077	0.048	27.196	0.001	0.001	0.000	0.000	0.000	0.000
181	A	292	LEU	0	0.017	0.016	27.746	0.011	0.011	0.000	0.000	0.000	0.000
182	A	293	THR	0	-0.001	-0.010	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	294	ASP	-1	-0.849	-0.948	27.029	0.072	0.072	0.000	0.000	0.000	0.000
184	A	295	ASP	-1	-0.998	-0.994	22.047	0.127	0.127	0.000	0.000	0.000	0.000
185	A	296	HIS	0	0.026	0.016	22.964	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	297	VAL	0	0.040	0.028	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	298	LYS	1	0.928	0.966	25.283	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	299	ILE	0	-0.066	-0.025	21.313	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	300	LEU	0	0.031	0.017	25.456	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	301	ARG	1	0.972	0.991	28.792	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	302	ARG	1	0.853	0.922	22.892	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	303	ASN	0	-0.117	-0.070	25.788	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	304	VAL	0	-0.003	0.024	29.878	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	305	GLU	-1	-0.948	-0.966	33.330	0.050	0.050	0.000	0.000	0.000	0.000
195	A	306	GLU	-1	-0.880	-0.938	36.246	0.062	0.062	0.000	0.000	0.000	0.000
196	A	307	ILE	0	-0.061	-0.046	32.674	0.007	0.007	0.000	0.000	0.000	0.000
197	A	308	ILE	0	0.033	0.017	36.269	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	309	LEU	0	-0.046	-0.017	35.208	0.007	0.007	0.000	0.000	0.000	0.000
199	A	310	CYS	0	-0.011	0.007	36.481	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	311	TYR	0	-0.031	-0.018	32.508	0.006	0.006	0.000	0.000	0.000	0.000
201	A	312	ASP	-1	-0.779	-0.900	37.587	0.086	0.086	0.000	0.000	0.000	0.000
202	A	313	SER	0	-0.077	-0.044	39.486	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	314	ASP	-1	-0.801	-0.907	40.382	0.077	0.077	0.000	0.000	0.000	0.000
204	A	315	LYS	1	0.974	0.963	41.976	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	316	ALA	0	-0.071	-0.036	37.681	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	317	GLY	0	0.099	0.060	37.983	0.002	0.002	0.000	0.000	0.000	0.000
207	A	318	TYR	0	-0.040	-0.016	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	319	GLU	-1	-0.899	-0.957	39.047	0.056	0.056	0.000	0.000	0.000	0.000
209	A	320	ALA	0	0.005	0.013	34.969	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	321	THR	0	-0.019	-0.013	36.311	0.002	0.002	0.000	0.000	0.000	0.000
211	A	322	LEU	0	-0.006	0.006	38.511	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	323	LYS	1	0.977	0.983	35.217	-0.064	-0.064	0.000	0.000	0.000	0.000
213	A	324	ALA	0	-0.017	-0.007	33.975	0.000	0.000	0.000	0.000	0.000	0.000
214	A	325	SER	0	-0.026	-0.026	34.940	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	326	GLU	-1	-0.872	-0.938	37.542	0.050	0.050	0.000	0.000	0.000	0.000
216	A	327	LEU	0	-0.074	-0.039	30.669	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	328	LEU	0	-0.021	-0.017	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	329	GLN	0	0.048	0.024	34.974	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	330	LYS	1	0.954	0.985	33.380	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	331	LYS	1	0.844	0.930	31.218	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	332	GLY	0	0.007	-0.003	35.020	0.001	0.001	0.000	0.000	0.000	0.000
222	A	333	CYS	0	-0.058	-0.009	33.477	0.000	0.000	0.000	0.000	0.000	0.000
223	A	334	LYS	1	0.988	1.003	36.785	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	335	VAL	0	-0.027	-0.012	37.334	0.004	0.004	0.000	0.000	0.000	0.000
225	A	336	ARG	1	0.871	0.928	39.775	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	337	VAL	0	0.003	-0.002	40.254	0.005	0.005	0.000	0.000	0.000	0.000
227	A	338	ALA	0	0.024	0.006	40.652	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	339	MET	0	-0.071	-0.030	42.302	0.001	0.001	0.000	0.000	0.000	0.000
229	A	340	ILE	0	0.032	0.019	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	341	PRO	0	-0.031	-0.007	45.210	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	342	ASP	-1	-0.912	-0.970	48.212	0.057	0.057	0.000	0.000	0.000	0.000
232	A	343	GLY	0	-0.030	-0.012	46.801	0.000	0.000	0.000	0.000	0.000	0.000
233	A	344	LEU	0	-0.066	-0.025	44.453	0.001	0.001	0.000	0.000	0.000	0.000
234	A	345	ASP	-1	-0.785	-0.850	38.444	0.097	0.097	0.000	0.000	0.000	0.000
235	A	346	PRO	0	-0.019	-0.037	37.439	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	347	ASP	-1	-0.841	-0.927	37.431	0.105	0.105	0.000	0.000	0.000	0.000
237	A	348	ASP	-1	-0.855	-0.926	39.485	0.084	0.084	0.000	0.000	0.000	0.000
238	A	349	TYR	0	-0.029	-0.020	42.814	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	350	ILE	0	-0.036	-0.023	39.192	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	351	LYS	1	0.838	0.936	38.992	-0.103	-0.103	0.000	0.000	0.000	0.000
241	A	352	LYS	1	0.884	0.971	44.295	-0.063	-0.063	0.000	0.000	0.000	0.000
242	A	353	PHE	0	-0.043	-0.039	46.918	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	354	GLY	0	0.034	0.029	45.494	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	355	GLY	0	0.030	-0.008	42.734	0.000	0.000	0.000	0.000	0.000	0.000
245	A	356	GLU	-1	-0.890	-0.952	43.402	0.072	0.072	0.000	0.000	0.000	0.000
246	A	357	LYS	1	0.878	0.940	45.972	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	358	PHE	0	0.021	0.011	39.154	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	359	LYS	1	0.918	0.955	40.220	-0.080	-0.080	0.000	0.000	0.000	0.000
249	A	360	ASN	0	-0.013	-0.016	43.465	0.000	0.000	0.000	0.000	0.000	0.000
250	A	361	ASP	-1	-0.862	-0.935	47.030	0.051	0.051	0.000	0.000	0.000	0.000
251	A	362	ILE	0	-0.079	-0.020	43.084	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	363	ILE	0	-0.069	-0.042	39.283	0.000	0.000	0.000	0.000	0.000	0.000
253	A	364	ASP	-1	-0.831	-0.923	42.662	0.066	0.066	0.000	0.000	0.000	0.000
254	A	365	ALA	0	-0.037	-0.002	45.141	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	366	SER	0	-0.022	0.011	43.125	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	367	VAL	0	0.010	0.013	45.089	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	368	THR	0	0.012	-0.009	44.857	0.003	0.003	0.000	0.000	0.000	0.000
258	A	369	VAL	0	0.085	0.031	41.546	0.000	0.000	0.000	0.000	0.000	0.000
259	A	370	MET	0	-0.019	0.006	44.596	0.000	0.000	0.000	0.000	0.000	0.000
260	A	371	ALA	0	0.035	0.012	48.078	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	372	PHE	0	0.041	0.006	42.918	0.000	0.000	0.000	0.000	0.000	0.000
262	A	373	LYS	1	0.848	0.905	44.176	-0.044	-0.044	0.000	0.000	0.000	0.000
263	A	374	MET	0	-0.015	0.013	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	375	GLN	0	0.030	0.028	49.098	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	376	TYR	0	-0.050	-0.030	43.584	0.000	0.000	0.000	0.000	0.000	0.000
266	A	377	PHE	0	0.016	-0.008	46.686	0.000	0.000	0.000	0.000	0.000	0.000
267	A	378	ARG	0	0.003	0.052	50.632	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	379	LYS	1	0.887	0.944	48.825	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	380	GLY	0	-0.021	-0.010	51.652	0.000	0.000	0.000	0.000	0.000	0.000
270	A	381	LYS	1	0.848	0.949	53.340	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	382	ASN	0	0.013	-0.003	56.324	0.001	0.001	0.000	0.000	0.000	0.000
272	A	383	LEU	0	-0.003	-0.012	57.463	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	384	SER	0	-0.037	-0.030	60.929	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	385	ASP	-1	-0.886	-0.932	62.521	0.025	0.025	0.000	0.000	0.000	0.000
275	A	386	GLU	-1	-0.910	-0.955	63.243	0.023	0.023	0.000	0.000	0.000	0.000
276	A	387	GLY	0	0.002	0.000	62.727	0.000	0.000	0.000	0.000	0.000	0.000
277	A	388	ASP	-1	-0.800	-0.894	59.024	0.031	0.031	0.000	0.000	0.000	0.000
278	A	389	ARG	1	0.896	0.950	58.884	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	390	LEU	0	-0.018	-0.016	60.198	0.000	0.000	0.000	0.000	0.000	0.000
280	A	391	ALA	0	0.013	0.014	56.442	0.000	0.000	0.000	0.000	0.000	0.000
281	A	392	TYR	0	-0.080	-0.042	53.438	0.000	0.000	0.000	0.000	0.000	0.000
282	A	393	ILE	0	0.018	0.016	55.547	0.000	0.000	0.000	0.000	0.000	0.000
283	A	394	LYS	1	0.918	0.950	56.703	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	395	ASP	-1	-0.856	-0.926	51.866	0.032	0.032	0.000	0.000	0.000	0.000
285	A	396	VAL	0	-0.052	-0.029	52.094	0.001	0.001	0.000	0.000	0.000	0.000
286	A	397	LEU	0	-0.016	-0.017	53.003	0.000	0.000	0.000	0.000	0.000	0.000
287	A	398	LYS	1	0.989	1.012	47.779	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	399	GLU	-1	-0.838	-0.899	46.715	0.039	0.039	0.000	0.000	0.000	0.000
289	A	400	ILE	0	0.013	0.007	49.787	0.000	0.000	0.000	0.000	0.000	0.000
290	A	401	SER	0	-0.066	-0.032	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	402	THR	0	-0.117	-0.067	47.065	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	403	LEU	0	-0.037	-0.004	47.821	0.001	0.001	0.000	0.000	0.000	0.000
293	A	404	SER	0	0.015	0.006	48.238	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	405	GLY	0	0.015	0.003	49.996	0.001	0.001	0.000	0.000	0.000	0.000
295	A	406	SER	0	0.051	0.009	53.513	0.001	0.001	0.000	0.000	0.000	0.000
296	A	407	LEU	0	0.017	0.024	55.037	0.001	0.001	0.000	0.000	0.000	0.000
297	A	408	GLU	-1	-0.899	-0.959	48.731	0.035	0.035	0.000	0.000	0.000	0.000
298	A	409	GLN	0	-0.012	-0.015	52.791	0.000	0.000	0.000	0.000	0.000	0.000
299	A	410	GLU	-1	-0.942	-0.974	55.083	0.022	0.022	0.000	0.000	0.000	0.000
300	A	411	VAL	0	-0.050	-0.022	54.824	0.000	0.000	0.000	0.000	0.000	0.000
301	A	412	TYR	0	0.033	0.008	49.961	0.002	0.002	0.000	0.000	0.000	0.000
302	A	413	VAL	0	0.039	0.015	55.896	0.000	0.000	0.000	0.000	0.000	0.000
303	A	414	LYS	1	0.948	0.979	58.859	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	415	GLN	0	-0.006	-0.002	55.204	0.000	0.000	0.000	0.000	0.000	0.000
305	A	416	LEU	0	0.002	0.013	56.816	0.000	0.000	0.000	0.000	0.000	0.000
306	A	417	ALA	0	0.012	-0.005	60.167	0.000	0.000	0.000	0.000	0.000	0.000
307	A	418	SER	0	-0.070	-0.027	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	419	GLH	0	0.004	-0.050	58.488	0.000	0.000	0.000	0.000	0.000	0.000
309	A	420	PHE	0	-0.034	-0.026	59.286	0.000	0.000	0.000	0.000	0.000	0.000
310	A	421	SER	0	-0.036	-0.009	64.667	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	422	LEU	0	-0.037	-0.008	63.654	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	423	SER	0	0.054	0.021	66.728	0.000	0.000	0.000	0.000	0.000	0.000
313	A	424	GLN	0	0.080	0.006	63.792	0.001	0.001	0.000	0.000	0.000	0.000
314	A	425	GLU	-1	-0.942	-0.960	64.812	0.016	0.016	0.000	0.000	0.000	0.000
315	A	426	SER	0	0.016	0.014	66.222	0.000	0.000	0.000	0.000	0.000	0.000
316	A	427	LEU	0	0.000	-0.001	60.759	0.000	0.000	0.000	0.000	0.000	0.000
317	A	428	THR	0	-0.009	-0.009	61.209	0.001	0.001	0.000	0.000	0.000	0.000
318	A	429	GLU	-1	-0.947	-0.966	61.974	0.016	0.016	0.000	0.000	0.000	0.000
319	A	430	GLN	0	-0.033	-0.021	59.213	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	431	LEU	0	-0.037	-0.025	55.402	0.000	0.000	0.000	0.000	0.000	0.000
321	A	432	SER	0	-0.013	-0.017	57.607	0.000	0.000	0.000	0.000	0.000	0.000
322	A	433	VAL	0	-0.070	-0.016	58.604	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	434	PHE	0	-0.044	-0.021	54.146	0.000	0.000	0.000	0.000	0.000	0.000
324	A	435	SER	0	-0.034	0.001	54.110	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:112:SER)