FMO DATABASE

FMODB ID: NN2ZQ

Calculation Name: 2I5I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5I

Chain ID: A

ChEMBL ID:

UniProt ID: P59745

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3710352.467323
FMO2-HF: Nuclear repulsion	3606136.196154
FMO2-HF: Total energy	-104216.271169
FMO2-MP2: Total energy	-104519.720826

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.
-8.893	-6.254	0.016	-1.306	-1.35	0.004

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 : 0.039 / q_NPA : 0.004

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	LYS	1	0.894	0.962	3.380	-0.830	1.576	0.014	-1.241	-1.180	0.004
4	A	5	LYS	1	0.826	0.923	5.835	3.536	3.536	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.025	0.015	8.606	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.012	0.012	11.961	0.165	0.165	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.022	0.018	14.976	0.000	0.000	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.034	0.019	18.222	0.045	0.045	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.015	-0.003	20.852	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.721	-0.840	24.311	-0.414	-0.414	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.794	-0.897	26.589	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.040	0.005	28.456	0.024	0.024	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.015	-0.021	30.417	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.054	0.001	33.455	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.036	-0.065	35.195	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.045	0.029	36.347	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.014	0.002	36.927	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.012	0.013	32.033	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.025	0.017	32.240	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.014	0.002	32.051	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.003	0.015	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.005	-0.006	26.736	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.032	-0.017	27.781	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.873	-0.914	28.773	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.013	0.001	26.069	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.032	0.006	22.271	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.881	0.948	24.606	0.174	0.174	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.847	0.911	27.045	0.177	0.177	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.004	-0.018	24.677	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.004	0.030	19.199	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.013	0.005	19.564	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.027	-0.031	16.673	0.047	0.047	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.032	-0.045	19.326	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.033	-0.025	21.225	0.018	0.018	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.041	-0.023	23.244	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.017	-0.005	25.903	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.016	0.008	29.602	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.003	0.006	31.808	0.014	0.014	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.031	-0.018	34.859	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.035	-0.013	36.329	0.013	0.013	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.007	0.002	38.037	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.013	-0.002	37.932	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.006	0.010	31.672	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.028	0.000	35.315	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.908	-0.953	37.021	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.000	0.007	33.421	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.040	-0.014	29.649	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.789	-0.849	33.299	-0.133	-0.133	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.002	-0.021	34.679	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.011	0.005	29.600	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.783	0.864	30.991	0.130	0.130	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.048	-0.016	32.558	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.075	-0.037	33.319	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.023	-0.025	28.154	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.044	0.027	27.961	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.064	-0.062	23.524	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.045	-0.002	23.037	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.010	0.005	20.644	0.019	0.019	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.014	-0.027	22.631	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.039	0.031	23.743	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.070	-0.042	24.588	0.026	0.026	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.029	-0.050	26.533	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.006	0.007	28.258	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.013	-0.025	30.435	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.006	0.004	33.152	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.000	-0.025	34.658	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.033	0.003	34.972	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.028	0.004	37.181	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.013	0.015	40.120	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.029	0.027	39.665	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.934	0.964	41.774	0.117	0.117	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.004	0.011	39.692	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.055	-0.032	37.483	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.080	-0.029	40.114	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.012	-0.002	42.855	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.961	0.970	45.882	0.103	0.103	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.939	-0.983	47.170	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.067	-0.034	44.275	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.028	-0.003	41.003	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.016	0.027	43.919	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.093	-0.108	42.292	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.021	-0.036	38.699	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.076	-0.025	41.889	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.804	-0.902	44.605	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.935	-0.978	47.073	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.033	-0.014	49.517	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.087	-0.053	47.397	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.049	-0.024	44.102	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.000	0.018	37.906	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.024	0.018	40.570	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.049	0.018	39.641	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.021	-0.007	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.078	-0.039	36.858	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.004	0.005	38.755	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.004	0.001	32.982	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.863	-0.896	34.072	-0.211	-0.211	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.885	-0.961	37.189	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.849	0.935	40.529	0.134	0.134	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.017	0.010	36.784	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.050	0.018	39.659	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.000	-0.019	34.084	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.903	-0.939	36.655	-0.161	-0.161	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.777	-0.842	38.743	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.003	0.003	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.004	-0.003	32.327	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.025	0.007	35.189	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.690	-0.830	36.604	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.012	-0.028	29.967	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.791	-0.871	33.019	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.020	0.008	34.216	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.045	-0.040	33.213	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.011	0.012	29.119	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.029	-0.012	32.090	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.067	-0.058	34.956	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.042	0.025	27.963	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.037	-0.011	31.017	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.923	0.969	33.365	0.151	0.151	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.051	-0.031	32.526	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.016	0.003	34.539	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.904	0.950	25.780	0.252	0.252	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.920	0.967	26.257	0.245	0.245	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.039	-0.006	25.663	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.724	-0.878	20.490	-0.459	-0.459	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.790	0.879	19.945	0.465	0.465	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.030	0.031	21.969	0.041	0.041	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.782	-0.857	22.451	-0.454	-0.454	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.017	-0.008	24.338	0.035	0.035	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.066	0.032	27.315	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.023	0.005	29.908	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.017	-0.008	24.071	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.044	0.038	27.344	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.025	-0.035	22.374	0.049	0.049	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.051	0.024	25.415	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.861	0.964	26.193	0.238	0.238	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.013	-0.046	29.328	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.872	0.895	25.805	0.291	0.291	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.907	0.969	28.648	0.202	0.202	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.045	0.025	30.658	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.005	0.022	23.268	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.004	-0.011	26.886	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.023	-0.005	28.627	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.022	0.011	26.088	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.007	-0.002	22.027	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.009	0.002	25.619	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.014	-0.012	28.672	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.024	0.018	23.016	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.872	0.938	23.109	0.337	0.337	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.814	0.939	25.823	0.195	0.195	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.097	-0.088	27.429	0.020	0.020	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.076	-0.053	23.442	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.042	-0.013	21.968	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.034	0.026	17.404	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.032	-0.020	18.995	0.046	0.046	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.815	0.889	18.681	0.453	0.453	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.018	0.018	14.854	0.173	0.173	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.044	0.006	18.356	0.025	0.025	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.041	-0.012	19.142	0.032	0.032	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.933	0.954	19.652	0.411	0.411	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.049	-0.059	21.620	0.027	0.027	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.030	0.024	19.423	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.836	-0.907	21.840	-0.329	-0.329	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.017	-0.004	23.407	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.895	0.961	15.114	0.753	0.753	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.773	-0.866	19.288	-0.367	-0.367	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.029	-0.034	21.446	0.030	0.030	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.030	0.012	15.003	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.958	-0.953	18.631	-0.387	-0.387	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.076	-0.060	20.009	0.040	0.040	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.051	-0.025	18.369	0.036	0.036	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.072	-0.036	19.110	0.054	0.054	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.807	-0.891	18.072	-0.398	-0.398	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.057	-0.027	19.131	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.913	0.950	11.239	0.834	0.834	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.022	-0.034	14.468	0.068	0.068	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.007	-0.002	12.150	-0.126	-0.126	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.777	-0.873	8.181	-2.353	-2.353	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.902	-0.956	11.279	-0.760	-0.760	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.048	-0.012	13.254	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.002	-0.010	13.631	0.070	0.070	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.005	-0.012	17.583	0.044	0.044	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.017	-0.005	18.743	0.022	0.022	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.008	0.016	22.196	0.041	0.041	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.042	-0.007	23.909	0.014	0.014	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.762	-0.872	27.435	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.754	0.859	30.884	0.197	0.197	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.024	0.032	25.934	0.010	0.010	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.095	-0.002	26.639	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.008	-0.028	26.655	0.026	0.026	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.069	0.023	24.014	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.846	-0.911	23.207	-0.256	-0.256	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.081	-0.069	22.260	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.016	0.014	19.615	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.018	0.014	18.650	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.024	0.009	17.539	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.043	-0.028	16.760	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.010	0.012	14.348	-0.140	-0.140	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.817	-0.881	12.998	-0.603	-0.603	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.051	-0.026	12.663	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.020	0.003	9.033	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.012	-0.009	8.458	-0.433	-0.433	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.093	-0.046	8.409	0.052	0.052	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.064	-0.010	8.480	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.889	-0.969	5.223	-1.190	-1.190	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.054	-0.011	4.394	-1.648	-1.585	-0.001	-0.011	-0.051	0.000
205	A	206	GLU	-1	-0.890	-0.955	3.521	-4.499	-4.314	0.004	-0.054	-0.135	0.000
206	A	207	VAL	0	-0.029	-0.027	5.359	0.470	0.455	-0.001	0.000	0.016	0.000
207	A	208	PHE	0	0.009	0.006	6.770	0.347	0.347	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.762	-0.860	11.600	-0.593	-0.593	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.011	0.017	15.260	0.031	0.031	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.084	-0.041	17.898	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.055	-0.008	21.295	0.021	0.021	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.051	-0.029	24.386	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.054	0.024	26.171	0.026	0.026	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.052	-0.034	29.130	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.017	0.021	32.647	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.017	-0.023	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.718	-0.839	38.823	-0.147	-0.147	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.004	-0.019	41.557	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.000	0.016	40.898	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.036	0.012	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.041	-0.038	39.548	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.084	-0.038	41.998	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.038	-0.017	39.447	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.019	0.007	36.157	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.000	0.005	38.479	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.078	-0.034	29.714	0.009	0.009	0.000	0.000	0.000	0.000
227	A	228	CYS	0	0.044	0.016	35.237	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	MET	0	0.037	0.009	35.783	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.006	-0.008	32.720	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.868	0.934	31.307	0.231	0.231	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.029	0.004	31.508	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.929	0.977	31.117	0.206	0.206	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.733	-0.852	27.086	-0.319	-0.319	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.001	0.008	27.492	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.975	-0.970	28.658	-0.179	-0.179	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.005	0.009	24.846	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.017	0.005	22.308	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.047	-0.037	24.239	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.043	-0.024	25.509	0.021	0.021	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.022	-0.026	24.440	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.843	-0.918	22.979	-0.228	-0.228	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.006	0.000	20.423	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.847	0.913	19.419	0.203	0.203	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.879	-0.940	18.466	-0.194	-0.194	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.027	0.030	17.539	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.046	-0.045	13.961	-0.064	-0.064	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.966	-0.976	13.280	-0.311	-0.311	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.967	-0.985	13.471	-0.218	-0.218	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.760	0.855	11.116	0.524	0.524	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.037	-0.012	9.103	-0.199	-0.199	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.081	-0.034	8.913	-0.292	-0.292	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.006	0.000	7.863	0.287	0.287	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.005	0.001	10.975	-0.130	-0.130	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.001	-0.002	11.679	0.082	0.082	0.000	0.000	0.000	0.000
255	A	256	ASN	0	0.070	0.048	13.772	0.033	0.033	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.037	-0.043	14.636	-0.109	-0.109	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.899	-0.939	16.551	-0.395	-0.395	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.139	-0.063	11.041	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.039	-0.029	11.606	-0.100	-0.100	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.061	0.037	14.323	0.062	0.062	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.053	0.004	16.655	-0.018	-0.018	0.000	0.000	0.000	0.000

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