FMO DATABASE

FMODB ID: 2297R

Calculation Name: 2IXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IXO

Chain ID: A

ChEMBL ID:

UniProt ID: P40454

Base Structure: X-ray

Registration Date: 2023-06-19

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5160516.524159
FMO2-HF: Nuclear repulsion	5032475.856324
FMO2-HF: Total energy	-128040.667835
FMO2-MP2: Total energy	-128414.494172

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.
-18.81	-12.584	8.84	-6.447	-8.62	-0.021

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 : -0.014 / q_NPA : -0.002

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	ASP	-1	-0.805	-0.895	2.461	-4.835	-1.299	1.535	-2.237	-2.834	-0.015
4	A	5	ARG	1	0.851	0.914	2.068	-8.303	-8.610	6.195	-2.383	-3.505	0.016
5	A	6	VAL	0	0.004	0.004	2.532	-7.704	-5.676	1.073	-1.576	-1.525	-0.022
6	A	7	ASP	-1	-0.909	-0.936	4.355	-1.590	-1.395	-0.001	-0.008	-0.186	0.000
7	A	8	TRP	0	0.012	0.017	5.768	0.459	0.459	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.010	-0.015	9.261	0.142	0.142	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.054	-0.055	8.009	0.379	0.379	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.071	-0.013	8.068	0.045	0.045	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.014	-0.001	9.877	0.208	0.208	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.005	0.001	10.390	-0.121	-0.121	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.039	-0.024	14.276	0.106	0.106	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.023	-0.004	16.684	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.004	0.010	16.431	0.017	0.017	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.026	0.015	18.196	0.048	0.048	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.852	0.943	19.146	0.151	0.151	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.928	0.969	16.734	0.252	0.252	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.043	0.032	18.366	0.028	0.028	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.059	-0.052	21.821	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.741	-0.880	24.964	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.002	0.013	25.009	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.014	-0.017	21.530	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.003	0.008	20.667	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.041	-0.041	20.091	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.037	-0.026	20.106	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.769	-0.864	17.531	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.006	-0.011	14.426	0.026	0.026	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.096	-0.055	15.025	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.084	-0.042	13.302	0.037	0.037	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.029	0.014	11.474	0.054	0.054	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.012	-0.006	4.061	-0.208	0.014	0.002	-0.057	-0.168	0.000
33	A	34	ALA	0	0.002	0.010	8.066	-0.397	-0.397	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.017	0.012	10.386	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.016	-0.001	8.015	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.858	0.932	2.739	5.572	6.124	0.036	-0.186	-0.402	0.000
37	A	38	ILE	0	-0.003	0.013	8.374	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.839	0.909	11.701	0.216	0.216	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.016	-0.001	7.089	0.175	0.175	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.016	-0.013	7.490	0.166	0.166	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.031	0.038	11.902	0.098	0.098	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.025	-0.011	13.303	0.074	0.074	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.857	0.954	9.775	0.826	0.826	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.004	-0.039	12.834	0.057	0.057	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.004	-0.011	16.663	0.051	0.051	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.022	-0.024	16.368	0.047	0.047	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.002	0.005	14.963	0.023	0.023	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.021	-0.011	18.652	0.021	0.021	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.068	-0.032	21.407	0.022	0.022	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.052	-0.031	18.889	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.047	-0.020	24.092	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.025	0.010	26.058	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.958	-0.988	29.121	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.047	-0.003	28.011	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.831	-0.918	29.871	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.046	-0.027	31.804	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.023	-0.018	33.813	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.013	0.012	29.936	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.035	-0.019	31.194	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.038	-0.026	27.864	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.011	-0.014	22.923	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.018	-0.007	23.963	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.031	-0.009	18.188	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.038	0.011	21.195	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.056	0.026	17.284	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.007	0.014	19.827	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.008	0.002	21.295	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.006	0.001	22.808	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.030	0.000	19.163	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.009	-0.002	22.608	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.054	0.045	25.779	0.014	0.014	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.038	-0.017	23.928	0.012	0.012	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.003	-0.005	23.847	0.010	0.010	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.818	-0.908	27.355	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.844	0.930	28.761	0.210	0.210	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.004	0.006	26.410	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.005	-0.003	30.909	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.049	-0.043	33.161	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.025	0.029	32.473	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.044	-0.012	33.918	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.870	-0.912	37.403	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.814	-0.871	37.615	-0.125	-0.125	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.131	-0.076	38.197	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.053	0.048	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.007	-0.016	42.593	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.006	-0.013	43.676	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.053	0.029	47.954	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.048	0.014	46.086	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.008	0.039	45.220	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.871	0.908	46.244	0.067	0.067	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.918	0.960	43.876	0.058	0.058	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.004	-0.011	41.620	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.052	0.058	39.058	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.076	-0.041	40.015	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.027	-0.011	39.772	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.028	0.030	40.322	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	CYS	0	0.001	0.019	35.464	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.896	0.934	35.724	0.102	0.102	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.862	-0.920	36.063	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	101	TRP	0	-0.041	-0.013	30.055	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.032	-0.014	29.496	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.067	-0.014	31.668	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.885	0.917	33.540	0.114	0.114	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.048	-0.026	27.366	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.912	-0.982	27.638	-0.239	-0.239	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.963	-0.949	29.291	-0.154	-0.154	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.812	0.878	30.910	0.141	0.141	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.002	0.011	24.028	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.018	-0.004	24.677	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.043	-0.023	25.382	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.017	-0.023	26.894	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.027	0.007	20.530	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.011	0.002	22.013	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.876	-0.927	24.077	-0.197	-0.197	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.102	-0.037	19.458	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.009	0.000	17.268	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.034	0.025	18.457	0.029	0.029	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.021	-0.005	20.175	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.911	-0.963	17.768	-0.328	-0.328	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.010	-0.013	12.611	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.004	-0.013	17.218	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.926	-0.953	15.254	-0.616	-0.616	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.002	0.001	13.429	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.006	-0.010	16.453	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.012	0.015	18.577	0.015	0.015	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.754	-0.876	12.914	-0.880	-0.880	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.003	-0.015	15.570	0.017	0.017	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.009	0.007	17.850	0.019	0.019	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.009	0.018	18.292	0.027	0.027	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.053	-0.054	14.577	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.033	0.024	19.331	0.027	0.027	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.044	0.014	21.616	0.032	0.032	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.066	-0.018	21.958	0.050	0.050	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.010	-0.005	22.081	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.025	-0.019	24.172	0.016	0.016	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.002	0.004	27.522	0.017	0.017	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.121	-0.092	28.772	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.091	0.049	30.548	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.000	-0.012	32.656	0.008	0.008	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.932	0.958	28.683	0.156	0.156	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.021	0.024	34.198	0.007	0.007	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.793	-0.867	31.909	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.042	0.007	26.827	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.018	0.008	28.721	0.015	0.015	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.018	-0.011	24.777	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.010	0.009	22.816	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	148	HIS	0	0.023	0.029	22.355	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.714	-0.818	23.047	-0.218	-0.218	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.013	-0.008	16.944	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.004	-0.009	18.370	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.070	0.045	18.932	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.017	-0.009	14.776	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.040	-0.020	14.574	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.015	-0.004	14.164	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.005	-0.004	15.103	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.041	0.017	11.122	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.038	-0.005	10.477	-0.250	-0.250	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.011	-0.008	11.008	-0.116	-0.116	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.796	-0.880	10.646	-0.766	-0.766	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.067	-0.018	6.293	-0.325	-0.325	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.028	-0.005	7.326	-0.244	-0.244	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.024	-0.005	9.776	0.176	0.176	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.012	-0.005	10.840	0.172	0.172	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.053	-0.025	13.278	0.083	0.083	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.024	0.021	13.856	0.006	0.006	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.019	-0.035	14.692	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.020	0.015	14.360	0.065	0.065	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.882	0.925	17.004	0.170	0.170	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.030	0.013	19.813	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.038	-0.003	21.495	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.761	-0.829	20.105	-0.190	-0.190	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.004	-0.005	18.135	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.031	0.017	20.949	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.025	0.018	24.532	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.004	-0.003	19.472	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.013	-0.020	18.852	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.020	0.022	24.086	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.877	0.939	26.572	0.174	0.174	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.011	-0.020	24.632	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.053	-0.072	24.958	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.043	-0.013	29.043	0.016	0.016	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.011	0.005	28.480	0.010	0.010	0.000	0.000	0.000	0.000
183	A	184	MET	0	0.006	0.022	28.197	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.851	0.930	30.880	0.138	0.138	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.873	0.937	34.154	0.128	0.128	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.018	0.015	31.270	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.052	-0.021	32.322	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.012	0.016	36.185	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.039	-0.021	38.628	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.096	-0.084	36.017	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.022	-0.015	39.266	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.013	0.013	33.403	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.841	-0.919	36.861	-0.089	-0.089	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.024	-0.029	34.381	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.027	0.032	30.580	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.027	0.008	32.235	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.059	-0.049	29.084	0.009	0.009	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.056	-0.036	27.167	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.031	0.030	30.925	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.040	-0.016	32.115	0.007	0.007	0.000	0.000	0.000	0.000
201	A	202	TRP	0	-0.010	-0.016	30.069	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.022	0.002	32.356	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.058	-0.009	28.693	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.715	-0.852	31.303	-0.108	-0.108	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.870	-0.914	32.392	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	207	HIS	1	0.798	0.868	31.375	0.116	0.116	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.054	-0.013	27.930	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.025	-0.040	24.861	0.019	0.019	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.043	0.003	19.693	0.011	0.011	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.032	0.044	23.911	0.006	0.006	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.029	-0.034	26.761	0.007	0.007	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.007	0.012	21.144	0.014	0.014	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.036	0.007	20.498	0.010	0.010	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.004	-0.005	24.082	0.010	0.010	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.020	-0.039	26.998	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.018	-0.022	21.958	0.021	0.021	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.056	-0.019	25.043	0.005	0.005	0.000	0.000	0.000	0.000
218	A	219	TRP	0	0.051	0.001	26.732	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.067	-0.032	22.594	0.024	0.024	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.052	-0.024	23.823	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.018	0.022	28.024	0.007	0.007	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.800	-0.882	31.025	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.021	0.011	32.770	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.048	-0.029	34.987	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.030	0.001	33.584	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.027	0.014	34.746	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.027	0.024	36.434	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.071	-0.044	35.998	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.001	0.001	33.830	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.989	0.983	36.321	0.016	0.016	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.871	-0.925	39.520	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.018	-0.006	35.540	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.034	-0.017	38.993	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.830	-0.888	42.098	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.918	0.936	42.528	0.047	0.047	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.119	-0.065	43.000	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.079	0.026	41.501	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.008	0.006	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.910	0.945	38.646	0.050	0.050	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.900	-0.927	39.978	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.007	-0.016	35.847	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.788	0.890	35.032	0.075	0.075	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.839	-0.923	34.149	-0.093	-0.093	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.029	0.024	32.328	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	246	ASN	0	0.051	0.032	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	247	PHE	0	0.036	0.003	24.825	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.019	0.003	29.466	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.045	-0.012	31.286	0.005	0.005	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.041	0.039	31.261	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.015	-0.006	32.378	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.028	0.015	33.246	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.064	-0.041	36.358	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	PHE	0	0.031	0.006	35.152	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.019	-0.003	35.044	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.067	-0.059	38.692	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.926	-0.938	40.985	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.028	0.002	38.586	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.806	0.902	38.039	0.075	0.075	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.018	-0.012	43.326	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.008	0.018	45.799	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	PRO	0	0.017	0.001	46.361	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.005	-0.022	37.688	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.870	-0.913	42.269	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.940	-0.971	43.009	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.019	0.008	41.258	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.041	-0.037	37.465	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.071	0.041	38.779	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.014	0.008	32.696	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.002	-0.010	32.207	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.060	-0.045	35.547	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.879	-0.944	37.184	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.062	-0.041	31.361	0.004	0.004	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.002	-0.005	35.377	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.034	0.003	37.385	0.003	0.003	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.024	-0.014	36.124	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.080	-0.024	31.900	0.005	0.005	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.016	-0.003	35.331	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.829	0.898	30.308	0.004	0.004	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.101	0.028	29.664	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.016	-0.011	26.925	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.845	0.912	26.663	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.042	0.039	28.369	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.007	0.033	23.535	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	285	LYS	1	1.003	0.981	23.284	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.026	-0.008	24.013	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.062	0.014	25.765	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.015	0.006	18.988	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.902	0.947	21.355	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.017	-0.004	22.709	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.072	0.067	18.445	0.011	0.011	0.000	0.000	0.000	0.000
291	A	292	SER	0	0.016	-0.008	18.633	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.075	-0.041	20.496	0.007	0.007	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.770	-0.889	23.882	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.007	0.004	20.733	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.833	-0.916	16.684	-0.273	-0.273	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.907	0.983	20.007	0.033	0.033	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.841	0.921	22.353	0.097	0.097	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.012	0.020	24.662	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.003	-0.005	25.676	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.024	0.024	23.157	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.001	-0.011	19.905	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.027	0.000	21.154	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	304	HIS	0	-0.059	-0.038	23.053	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.008	0.020	14.642	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.051	-0.027	18.888	0.024	0.024	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.015	-0.003	13.468	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.068	0.054	13.875	0.069	0.069	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.064	-0.052	11.729	0.050	0.050	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.019	0.023	9.287	-0.099	-0.099	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.010	-0.012	8.042	-0.489	-0.489	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.036	-0.018	8.384	-0.366	-0.366	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.021	0.020	7.353	0.232	0.232	0.000	0.000	0.000	0.000
313	A	314	TRP	0	-0.032	-0.015	10.453	0.097	0.097	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.011	-0.008	8.180	0.029	0.029	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.006	-0.011	10.703	0.086	0.086	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.020	0.028	6.723	0.074	0.074	0.000	0.000	0.000	0.000

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