FMO DATABASE

FMODB ID: MVLZZ

Calculation Name: 5H28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H28

Chain ID: A

ChEMBL ID:

UniProt ID: P35845

Base Structure: X-ray

Registration Date: 2023-06-22

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3289451.381276
FMO2-HF: Nuclear repulsion	3183913.118581
FMO2-HF: Total energy	-105538.262695
FMO2-MP2: Total energy	-105845.300126

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-11.688	-4.443	2.443	-3.797	-5.89	-0.012

Interaction energy analysis for fragmet #1(A:12: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 : 0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	14	PRO	0	0.008	-0.008	2.402	-2.504	-0.544	0.550	-0.957	-1.553	0.003
4	A	15	LEU	0	0.018	0.020	3.173	-0.442	0.164	0.044	-0.151	-0.499	0.000
5	A	16	LEU	0	0.031	0.013	3.304	-1.032	0.114	0.086	-0.453	-0.778	0.002
6	A	17	LYS	1	0.967	0.991	6.101	-0.792	-0.792	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.025	-0.010	8.134	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	19	LYS	1	0.879	0.940	7.315	-0.852	-0.852	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.017	0.013	10.106	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.011	-0.011	12.127	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.846	-0.899	13.400	0.151	0.151	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.014	0.003	14.453	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.042	-0.019	15.649	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.876	0.925	14.650	-0.245	-0.245	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.041	-0.029	17.202	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.000	0.007	21.036	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.010	-0.007	22.137	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.065	0.029	20.698	0.012	0.012	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.009	-0.012	20.907	0.006	0.006	0.000	0.000	0.000	0.000
20	A	31	ASN	0	0.004	0.011	18.245	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.027	0.018	15.409	0.016	0.016	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.022	0.008	16.140	0.016	0.016	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.796	-0.890	17.235	0.060	0.060	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.013	-0.004	11.919	0.004	0.004	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.017	-0.008	12.442	0.044	0.044	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.903	0.960	12.712	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.806	0.885	13.825	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	39	GLN	0	-0.017	-0.004	9.561	0.063	0.063	0.000	0.000	0.000	0.000
29	A	40	PHE	0	-0.038	-0.016	7.647	0.353	0.353	0.000	0.000	0.000	0.000
30	A	41	GLN	0	-0.006	0.018	8.190	-0.153	-0.153	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.007	0.006	7.207	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.008	-0.012	8.595	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.891	-0.942	10.422	-0.604	-0.604	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.782	-0.871	3.725	-6.377	-5.714	0.002	-0.348	-0.317	-0.002
35	A	46	PRO	0	0.030	-0.002	6.027	0.358	0.358	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.113	-0.073	2.734	-0.402	2.349	1.762	-1.879	-2.634	-0.015
37	A	48	VAL	0	0.003	-0.001	4.735	0.728	0.847	-0.001	-0.009	-0.109	0.000
38	A	49	GLN	0	0.094	0.050	6.477	0.203	0.203	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.006	-0.001	7.961	0.279	0.279	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.083	-0.040	6.774	0.039	0.039	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.006	-0.003	9.474	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	53	HIS	0	-0.033	-0.025	11.911	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.011	0.001	12.215	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	55	MET	0	-0.013	0.001	13.859	0.009	0.009	0.000	0.000	0.000	0.000
45	A	56	LEU	0	0.025	0.021	15.160	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	57	HIS	0	0.029	0.009	17.537	0.003	0.003	0.000	0.000	0.000	0.000
47	A	58	TYR	0	0.001	-0.012	12.096	0.004	0.004	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.013	0.001	17.329	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.005	0.000	19.770	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.061	-0.019	18.863	0.010	0.010	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.043	-0.023	18.118	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.024	0.038	20.723	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.043	0.010	22.540	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	65	MET	0	0.031	0.026	25.316	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.006	0.000	26.986	0.000	0.000	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.002	0.000	20.755	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	ILE	0	0.020	0.018	22.766	0.003	0.003	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.897	0.944	23.821	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.854	-0.895	24.136	0.059	0.059	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.026	-0.024	18.976	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.019	0.008	21.753	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	73	HIS	0	-0.014	-0.031	24.260	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	74	HIS	1	0.766	0.883	22.306	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	75	TRP	0	0.003	-0.017	18.311	0.005	0.005	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.027	0.041	21.149	0.000	0.000	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.030	-0.010	23.553	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	78	THR	0	0.075	0.019	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.018	-0.009	25.874	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.032	0.006	26.132	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.046	0.031	23.109	0.001	0.001	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.010	-0.014	20.744	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.014	-0.024	15.829	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.005	0.009	13.916	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.055	-0.033	15.215	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	86	ILE	0	0.019	0.018	12.568	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	87	HIS	0	-0.056	-0.020	17.177	0.008	0.008	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.021	-0.017	15.902	0.003	0.003	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.752	-0.877	19.423	0.073	0.073	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.049	-0.031	21.322	0.018	0.018	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.087	-0.074	23.861	0.008	0.008	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.808	-0.881	17.330	0.142	0.142	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.835	0.903	19.858	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.743	-0.861	17.215	0.250	0.250	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.037	-0.016	16.005	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	ASN	0	-0.111	-0.076	17.808	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.030	0.008	20.784	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	98	ASN	0	-0.067	-0.034	21.972	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	99	THR	0	0.076	0.024	21.578	0.013	0.013	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.008	-0.016	20.973	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.050	0.030	23.302	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	102	HIS	0	0.019	0.028	25.327	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.044	-0.011	21.383	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.005	-0.004	24.768	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.029	0.007	27.184	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.022	0.001	25.748	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	GLN	0	-0.097	-0.061	23.613	0.006	0.006	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.038	-0.027	27.804	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.812	0.917	24.805	-0.125	-0.125	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.057	0.011	30.211	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.835	-0.927	30.147	0.087	0.087	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.022	-0.015	25.604	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.003	-0.003	29.450	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.002	-0.007	31.381	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.021	0.007	26.946	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.005	-0.010	25.784	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.007	0.002	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.770	-0.853	33.086	0.047	0.047	0.000	0.000	0.000	0.000
108	A	119	GLN	0	-0.058	-0.029	28.765	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	120	PRO	0	0.018	-0.007	31.547	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	THR	0	0.008	0.014	27.032	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.048	0.007	27.862	0.005	0.005	0.000	0.000	0.000	0.000
112	A	123	ASN	0	0.101	0.031	29.196	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.809	-0.900	29.935	0.065	0.065	0.000	0.000	0.000	0.000
114	A	125	CYS	0	-0.016	0.004	31.850	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.004	0.006	26.017	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.020	0.015	29.249	0.004	0.004	0.000	0.000	0.000	0.000
117	A	128	ASN	0	-0.016	-0.008	25.284	0.000	0.000	0.000	0.000	0.000	0.000
118	A	129	ASN	0	0.023	-0.013	21.838	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	130	SER	0	-0.068	-0.022	26.167	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.013	-0.011	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.024	0.038	30.146	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.096	0.048	29.851	0.004	0.004	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.020	-0.011	29.065	0.003	0.003	0.000	0.000	0.000	0.000
124	A	135	ILE	0	0.024	-0.018	30.418	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.838	-0.912	33.371	0.069	0.069	0.000	0.000	0.000	0.000
126	A	137	MET	0	-0.044	0.000	26.904	0.002	0.002	0.000	0.000	0.000	0.000
127	A	138	CYS	0	-0.065	-0.014	31.515	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.980	0.993	32.873	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	140	ASN	0	-0.004	-0.002	34.578	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.087	0.022	36.525	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.003	0.005	39.343	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.023	0.000	33.407	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.063	0.025	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	GLN	0	-0.016	-0.002	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	MET	0	0.019	0.020	35.024	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.004	-0.002	32.342	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.030	0.021	37.558	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.016	0.009	40.629	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.791	0.889	36.296	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.822	0.906	35.011	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.035	-0.038	39.657	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.041	-0.029	42.297	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	154	TYR	0	0.036	-0.001	37.272	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	VAL	0	-0.006	0.013	41.197	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.010	0.009	43.075	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.941	-0.974	42.413	0.031	0.031	0.000	0.000	0.000	0.000
147	A	158	THR	0	0.012	-0.008	40.830	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	159	ALA	0	-0.003	0.000	43.135	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	GLN	0	0.021	0.014	46.591	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.869	-0.910	41.351	0.023	0.023	0.000	0.000	0.000	0.000
151	A	162	PHE	0	0.044	0.009	44.995	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.788	0.862	46.375	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.049	-0.027	48.052	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.024	0.020	45.920	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	PHE	0	0.022	0.002	47.986	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.100	-0.056	50.310	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	168	ASN	0	-0.094	-0.049	50.956	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.779	0.865	51.476	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.825	-0.895	46.166	0.009	0.009	0.000	0.000	0.000	0.000
160	A	171	PHE	0	0.020	-0.026	46.231	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.012	0.025	42.889	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	HIS	0	-0.057	-0.042	41.632	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.001	-0.007	42.047	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.790	-0.878	39.807	0.012	0.012	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.057	-0.014	37.736	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.037	-0.012	37.616	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.012	-0.013	38.985	0.002	0.002	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.046	-0.025	34.707	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.012	0.004	33.840	0.003	0.003	0.000	0.000	0.000	0.000
170	A	181	PRO	0	0.020	-0.010	29.729	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.778	0.902	32.598	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	183	ASN	0	0.002	0.000	34.247	0.003	0.003	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.005	0.020	35.145	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.916	-0.965	34.442	0.046	0.046	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.081	-0.047	36.968	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.040	-0.020	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.789	-0.889	42.475	0.026	0.026	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.014	0.003	44.108	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	ASN	0	-0.055	-0.030	45.778	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.046	0.024	47.685	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	MET	0	-0.098	-0.036	49.005	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.752	-0.872	50.673	0.022	0.022	0.000	0.000	0.000	0.000
183	A	194	PRO	0	-0.016	-0.008	48.693	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.860	-0.913	51.608	0.023	0.023	0.000	0.000	0.000	0.000
185	A	196	THR	0	-0.106	-0.076	54.810	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.030	0.009	54.927	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.851	-0.872	55.586	0.016	0.016	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.028	0.008	51.337	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.035	0.021	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.043	0.027	51.647	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	HIS	0	0.002	-0.016	53.298	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.780	-0.881	55.740	0.013	0.013	0.000	0.000	0.000	0.000
193	A	204	PHE	0	0.026	0.008	52.332	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.020	-0.014	56.499	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.785	0.872	58.802	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.835	0.916	57.319	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	208	ARG	1	0.796	0.865	60.504	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.758	-0.825	55.792	0.007	0.007	0.000	0.000	0.000	0.000
199	A	210	VAL	0	0.055	0.014	55.898	0.001	0.001	0.000	0.000	0.000	0.000
200	A	211	ILE	0	-0.016	-0.001	52.175	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	MET	0	0.045	0.041	49.860	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	CYS	0	-0.062	-0.028	51.259	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.803	0.877	51.238	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	215	TRP	0	0.054	0.023	43.380	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	LEU	0	0.021	0.004	46.849	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.047	-0.023	47.401	0.001	0.001	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.979	-0.986	45.099	0.008	0.008	0.000	0.000	0.000	0.000
208	A	219	HIS	1	0.804	0.883	41.583	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.014	0.012	43.231	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.060	-0.022	44.665	0.001	0.001	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.719	-0.875	48.120	0.018	0.018	0.000	0.000	0.000	0.000
212	A	223	PRO	0	-0.076	-0.041	49.767	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	PHE	0	-0.040	-0.041	52.360	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	225	LYS	1	0.870	0.943	49.118	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.759	0.833	53.309	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-0.746	-0.857	55.233	0.017	0.017	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.901	0.918	56.848	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.768	0.885	58.551	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	230	GLY	0	0.035	0.028	59.717	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.765	0.876	60.054	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.040	0.031	56.850	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	PRO	0	0.054	0.022	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	ILE	0	0.048	0.018	58.146	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.808	-0.873	60.579	0.013	0.013	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.063	-0.021	59.671	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	VAL	0	0.036	0.038	61.579	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.836	0.909	63.934	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.838	0.905	66.136	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.034	0.013	68.179	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	ASN	0	0.023	0.020	69.628	0.000	0.000	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.889	-0.949	70.473	0.005	0.005	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.006	-0.011	67.138	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.768	-0.880	66.462	0.002	0.002	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.012	-0.005	64.771	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.039	0.034	67.967	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.017	-0.005	70.619	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	ASN	0	0.061	0.031	70.801	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	THR	0	0.020	-0.020	70.265	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.863	0.919	71.049	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.016	0.001	69.448	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.010	0.014	66.555	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.063	0.032	62.318	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.743	-0.837	62.993	0.007	0.007	0.000	0.000	0.000	0.000
244	A	255	ILE	0	-0.017	-0.003	64.167	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.833	-0.900	58.013	0.005	0.005	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.011	0.006	58.139	0.000	0.000	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.831	0.918	59.466	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.773	0.874	60.490	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.021	0.002	53.460	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	LEU	0	0.052	0.025	55.287	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.849	-0.911	56.575	0.008	0.008	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.735	0.831	51.271	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.066	0.033	52.132	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	THR	0	-0.050	-0.046	52.247	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	ARG	1	0.875	0.939	54.149	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	267	GLU	-1	-0.790	-0.861	49.501	0.007	0.007	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.001	0.008	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.046	-0.021	46.095	0.001	0.001	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.053	-0.030	43.351	0.001	0.001	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.034	-0.001	46.637	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.780	-0.880	46.754	0.028	0.028	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.068	-0.029	46.709	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	THR	0	-0.034	-0.018	47.243	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)