FMO DATABASE

FMODB ID: N975Q

Calculation Name: 5IP1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IP1

Chain ID: A

ChEMBL ID:

UniProt ID: F4ZD19

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2949668.239926
FMO2-HF: Nuclear repulsion	2852292.988878
FMO2-HF: Total energy	-97375.251049
FMO2-MP2: Total energy	-97656.237199

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-2.327	0.461	-0.015	-1.355	-1.419	0.007

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.023

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	4	VAL	0	0.007	0.014	3.822	-2.042	0.342	-0.013	-1.325	-1.046	0.007
4	A	5	LYS	1	0.986	0.996	6.261	0.849	0.849	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.023	0.025	9.872	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.013	-0.020	12.515	0.080	0.080	0.000	0.000	0.000	0.000
7	A	8	LYS	1	1.029	1.004	14.321	0.234	0.234	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.895	-0.967	14.362	-0.449	-0.449	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.013	-0.024	9.936	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.010	0.005	11.263	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.004	-0.003	13.778	0.015	0.015	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.009	0.028	10.823	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.018	-0.009	9.773	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.044	-0.018	11.884	0.068	0.068	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.071	-0.055	14.847	0.058	0.058	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.045	-0.016	10.895	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.037	0.018	12.472	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.894	0.950	6.415	0.788	0.788	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.855	-0.918	5.343	-0.832	-0.832	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.055	-0.036	4.530	-1.531	-1.391	-0.001	-0.014	-0.125	0.000
21	A	22	GLU	-1	-0.919	-0.950	4.658	0.594	0.858	-0.001	-0.016	-0.248	0.000
22	A	23	PHE	0	-0.016	-0.018	6.055	-0.440	-0.440	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.973	-0.998	7.226	0.384	0.384	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.928	-0.957	8.364	0.024	0.024	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.059	-0.033	11.437	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.067	0.038	13.637	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.036	-0.024	17.225	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.025	-0.005	17.383	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.038	-0.009	21.217	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.018	0.024	20.797	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.063	-0.032	22.861	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.080	0.036	25.915	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.007	-0.018	29.112	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.947	0.990	31.997	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.024	0.004	31.530	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.048	0.019	31.629	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.059	-0.020	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.009	-0.005	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.926	-0.939	34.270	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.088	-0.066	34.879	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.001	-0.004	38.878	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.817	-0.914	41.635	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.033	-0.012	41.808	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.025	-0.037	40.578	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.955	0.980	44.072	0.017	0.017	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.881	0.971	44.105	0.034	0.034	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.062	-0.013	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.074	0.040	48.877	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.135	0.062	50.360	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.043	0.012	51.056	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.005	-0.005	49.283	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.034	-0.007	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.028	0.016	46.812	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.011	-0.008	48.742	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.006	-0.005	39.666	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.017	-0.017	43.932	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.932	0.985	44.959	0.027	0.027	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.048	-0.025	45.972	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.965	0.997	35.448	0.049	0.049	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.046	-0.005	39.621	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.015	-0.002	40.393	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.046	0.041	40.794	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.075	-0.017	33.885	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.934	0.953	37.378	0.062	0.062	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.048	0.031	38.080	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.009	0.000	35.893	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.850	0.917	31.633	0.085	0.085	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.000	0.006	33.902	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.018	0.001	34.759	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.793	-0.907	32.258	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.013	0.018	34.870	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.032	0.006	36.951	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.040	-0.020	38.018	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.025	0.015	41.026	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.974	0.971	39.678	0.032	0.032	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.006	0.016	35.866	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.008	0.008	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.065	-0.044	32.650	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.998	1.004	27.348	0.108	0.108	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.862	0.944	29.828	0.115	0.115	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.054	-0.055	25.609	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.053	0.046	23.743	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.907	-0.943	20.331	-0.229	-0.229	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.913	0.945	15.923	0.208	0.208	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.059	-0.023	21.229	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.050	0.038	23.594	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.010	-0.032	25.147	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.072	0.027	27.167	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.852	-0.902	26.869	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	91	MET	0	0.000	0.017	29.961	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.019	-0.003	28.649	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.076	0.013	31.932	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.943	0.963	30.349	0.061	0.061	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.892	0.972	26.523	0.062	0.062	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.085	0.041	33.958	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.851	-0.919	36.977	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.008	-0.013	35.338	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.014	0.016	37.101	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.020	-0.002	39.449	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.781	0.867	39.809	0.035	0.035	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.029	0.013	39.121	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.872	0.926	42.316	0.023	0.023	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.033	-0.029	45.130	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.023	0.012	44.505	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.920	-0.918	45.636	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.857	-0.927	48.348	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.104	-0.081	49.970	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.015	0.011	52.477	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.010	0.014	54.090	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.078	0.031	56.613	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.901	-0.928	59.445	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.041	-0.041	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.037	-0.017	54.038	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.020	-0.013	55.810	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.015	0.036	56.198	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.011	0.000	50.710	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.901	0.964	53.836	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.015	-0.045	55.595	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.900	0.942	53.687	0.021	0.021	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.028	-0.017	48.099	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.037	0.027	52.096	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.061	-0.026	54.345	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.049	-0.021	47.738	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.062	0.026	47.173	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.016	-0.022	42.369	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.012	0.019	46.904	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.010	0.001	49.586	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.002	0.018	47.352	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.020	-0.011	41.847	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.055	0.057	48.564	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.043	-0.035	48.621	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.075	0.049	51.905	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.018	0.025	51.955	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.887	-0.930	55.309	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.779	-0.911	54.787	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.019	-0.029	53.529	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.858	0.932	49.683	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.009	-0.033	49.669	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.003	-0.005	50.443	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.897	0.945	46.941	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.033	0.014	45.009	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.017	0.018	45.581	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.040	-0.015	44.570	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.030	0.002	38.885	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.018	0.028	41.213	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.025	-0.020	39.800	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.029	-0.010	38.389	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.063	-0.047	32.576	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.103	0.043	34.833	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.013	-0.008	29.806	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.065	-0.022	29.618	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.051	0.013	32.444	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.020	0.026	33.632	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.018	-0.008	31.991	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.026	-0.017	34.042	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.784	-0.894	37.352	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.091	-0.041	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.023	-0.008	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.817	-0.903	37.139	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.025	-0.009	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.004	0.005	41.362	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.026	-0.024	36.820	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.013	-0.002	36.178	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.011	0.006	37.975	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.004	0.003	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.001	-0.011	35.731	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.001	-0.003	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.004	0.012	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.010	-0.020	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.932	-0.971	36.004	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.017	-0.002	38.185	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.971	0.982	41.431	0.012	0.012	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.040	0.025	38.399	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.919	0.963	40.785	0.028	0.028	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.813	-0.913	42.673	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.039	-0.011	42.528	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.104	-0.051	42.905	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.013	0.000	36.648	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.849	-0.951	36.141	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.027	0.012	33.892	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.943	0.980	31.248	0.061	0.061	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.869	0.943	30.811	0.060	0.060	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.066	-0.045	31.951	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.783	-0.888	28.270	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.027	-0.025	31.104	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LYS	1	1.015	1.018	30.815	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.939	-0.963	24.709	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.041	-0.022	28.764	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.035	0.015	31.054	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.046	0.024	28.872	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.929	0.962	25.238	0.052	0.052	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.003	0.004	28.499	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	CYS	0	0.011	0.009	30.902	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.023	-0.009	24.807	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.030	-0.005	28.162	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.031	-0.022	29.747	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.972	0.980	27.336	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.028	-0.025	27.089	0.007	0.007	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.802	0.936	29.008	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.012	0.000	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.016	-0.016	33.669	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.898	-0.939	36.288	0.031	0.031	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.079	-0.055	37.277	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.088	0.044	41.249	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.867	-0.956	44.537	0.013	0.013	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.879	-0.927	47.526	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.029	-0.030	42.470	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.025	0.010	44.129	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.963	0.991	45.965	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.925	0.967	43.777	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.010	-0.015	45.108	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.980	0.975	45.851	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.867	-0.923	48.630	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.007	-0.014	45.744	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.010	-0.004	46.265	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.022	-0.012	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.009	0.005	50.305	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.005	-0.001	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.059	0.002	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.066	-0.022	50.725	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.062	-0.051	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.003	-0.001	52.070	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.040	-0.013	47.712	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.038	-0.006	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.009	0.000	45.849	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.806	0.907	42.324	0.033	0.033	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.011	0.024	48.178	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.004	-0.011	51.860	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.083	0.023	54.323	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.011	-0.009	56.953	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	MET	0	-0.029	-0.008	53.550	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.906	-0.956	56.405	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.017	0.019	59.678	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.043	0.025	61.599	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.013	-0.012	60.179	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.906	-0.931	61.666	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.040	-0.042	64.843	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.010	-0.019	58.924	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.042	-0.046	59.863	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.993	1.016	61.900	0.014	0.014	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.037	-0.022	62.006	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.017	-0.008	54.358	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.920	-0.957	60.125	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.081	-0.029	62.545	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.064	-0.030	58.396	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.035	0.002	57.963	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)