FMO DATABASE

FMODB ID: 1737Z

Calculation Name: 4N40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N40

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H8V3

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3732529.590015
FMO2-HF: Nuclear repulsion	3616004.126051
FMO2-HF: Total energy	-116525.463963
FMO2-MP2: Total energy	-116856.803089

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:45:GLU)

Summations of interaction energy for fragment #1(A:45:GLU)

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.
121.217	124.673	0.061	-1.439	-2.077	0.003

Interaction energy analysis for fragmet #1(A:45:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.969

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	47	PRO	0	0.014	0.002	3.350	-7.304	-4.731	0.013	-1.124	-1.462	0.006
4	A	48	GLN	0	-0.090	-0.048	3.283	1.093	1.852	0.049	-0.311	-0.497	-0.003
5	A	49	ILE	0	-0.018	-0.006	4.741	-1.925	-1.801	-0.001	-0.004	-0.118	0.000
6	A	50	GLU	-1	-0.896	-0.937	5.682	27.908	27.908	0.000	0.000	0.000	0.000
7	A	51	THR	0	-0.010	-0.005	6.159	-1.246	-1.246	0.000	0.000	0.000	0.000
8	A	52	ARG	1	0.885	0.951	7.883	-18.458	-18.458	0.000	0.000	0.000	0.000
9	A	53	VAL	0	-0.022	-0.002	11.452	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	54	ILE	0	-0.028	-0.008	13.648	-0.957	-0.957	0.000	0.000	0.000	0.000
11	A	55	LEU	0	-0.046	-0.032	17.068	0.131	0.131	0.000	0.000	0.000	0.000
12	A	56	VAL	0	0.015	-0.002	19.740	-0.604	-0.604	0.000	0.000	0.000	0.000
13	A	57	GLN	0	0.027	0.020	22.196	-0.368	-0.368	0.000	0.000	0.000	0.000
14	A	58	GLU	-1	-0.866	-0.907	25.235	11.612	11.612	0.000	0.000	0.000	0.000
15	A	59	ALA	0	0.019	-0.007	21.839	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	60	GLY	0	-0.034	-0.038	23.102	0.255	0.255	0.000	0.000	0.000	0.000
17	A	61	LYS	1	0.864	0.924	24.092	-10.255	-10.255	0.000	0.000	0.000	0.000
18	A	62	GLN	0	0.000	0.010	23.530	0.098	0.098	0.000	0.000	0.000	0.000
19	A	63	GLU	-1	-0.888	-0.944	23.843	12.677	12.677	0.000	0.000	0.000	0.000
20	A	64	GLU	-1	-0.880	-0.954	22.508	13.384	13.384	0.000	0.000	0.000	0.000
21	A	65	LEU	0	0.000	-0.002	18.969	0.653	0.653	0.000	0.000	0.000	0.000
22	A	66	ILE	0	0.046	0.037	19.092	0.948	0.948	0.000	0.000	0.000	0.000
23	A	67	LYS	1	0.917	0.958	19.275	-12.712	-12.712	0.000	0.000	0.000	0.000
24	A	68	ALA	0	0.063	0.034	17.162	0.424	0.424	0.000	0.000	0.000	0.000
25	A	69	LEU	0	0.005	0.008	14.250	1.204	1.204	0.000	0.000	0.000	0.000
26	A	70	LYS	1	0.911	0.947	14.731	-15.419	-15.419	0.000	0.000	0.000	0.000
27	A	71	ASP	-1	-0.928	-0.959	16.382	18.032	18.032	0.000	0.000	0.000	0.000
28	A	72	ILE	0	-0.024	0.003	10.820	0.360	0.360	0.000	0.000	0.000	0.000
29	A	73	LYS	1	0.758	0.872	11.211	-18.189	-18.189	0.000	0.000	0.000	0.000
30	A	74	VAL	0	0.054	0.042	9.764	1.455	1.455	0.000	0.000	0.000	0.000
31	A	75	GLY	0	-0.023	-0.008	11.990	-1.972	-1.972	0.000	0.000	0.000	0.000
32	A	76	PHE	0	-0.017	-0.017	13.737	0.429	0.429	0.000	0.000	0.000	0.000
33	A	77	VAL	0	-0.001	-0.002	16.360	-0.563	-0.563	0.000	0.000	0.000	0.000
34	A	78	LYS	1	0.874	0.939	19.158	-11.917	-11.917	0.000	0.000	0.000	0.000
35	A	79	MET	0	0.031	0.029	21.739	0.246	0.246	0.000	0.000	0.000	0.000
36	A	80	GLU	-1	-0.939	-0.973	23.544	11.343	11.343	0.000	0.000	0.000	0.000
37	A	81	SER	0	-0.011	-0.003	26.837	-0.267	-0.267	0.000	0.000	0.000	0.000
38	A	82	VAL	0	-0.013	-0.027	25.654	0.380	0.380	0.000	0.000	0.000	0.000
39	A	83	GLU	-1	-0.967	-0.973	26.449	9.598	9.598	0.000	0.000	0.000	0.000
40	A	84	GLU	-1	-0.831	-0.935	24.869	11.433	11.433	0.000	0.000	0.000	0.000
41	A	85	PHE	0	0.003	-0.010	20.011	0.506	0.506	0.000	0.000	0.000	0.000
42	A	86	GLU	-1	-0.904	-0.939	21.733	12.055	12.055	0.000	0.000	0.000	0.000
43	A	87	GLY	0	-0.063	-0.025	22.327	0.244	0.244	0.000	0.000	0.000	0.000
44	A	88	LEU	0	-0.070	-0.039	18.510	0.383	0.383	0.000	0.000	0.000	0.000
45	A	89	ASP	-1	-0.969	-0.963	17.199	16.599	16.599	0.000	0.000	0.000	0.000
46	A	90	SER	0	0.004	-0.016	15.635	-0.610	-0.610	0.000	0.000	0.000	0.000
47	A	91	PRO	0	-0.020	-0.022	14.190	0.919	0.919	0.000	0.000	0.000	0.000
48	A	92	GLU	-1	-0.967	-0.989	12.576	18.517	18.517	0.000	0.000	0.000	0.000
49	A	93	PHE	0	-0.008	-0.006	10.308	0.975	0.975	0.000	0.000	0.000	0.000
50	A	94	GLU	-1	-0.860	-0.898	7.105	30.447	30.447	0.000	0.000	0.000	0.000
51	A	95	ASN	0	0.021	0.008	10.109	0.584	0.584	0.000	0.000	0.000	0.000
52	A	96	VAL	0	0.002	0.002	9.554	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	97	PHE	0	0.024	0.000	12.669	-0.622	-0.622	0.000	0.000	0.000	0.000
54	A	98	VAL	0	-0.010	-0.012	15.742	0.151	0.151	0.000	0.000	0.000	0.000
55	A	99	VAL	0	0.024	0.005	17.897	-0.728	-0.728	0.000	0.000	0.000	0.000
56	A	100	THR	0	-0.034	-0.042	21.308	0.603	0.603	0.000	0.000	0.000	0.000
57	A	101	ASP	-1	-0.875	-0.941	23.883	11.145	11.145	0.000	0.000	0.000	0.000
58	A	102	PHE	0	-0.078	0.003	19.603	0.002	0.002	0.000	0.000	0.000	0.000
59	A	103	GLN	0	-0.047	-0.053	25.663	0.148	0.148	0.000	0.000	0.000	0.000
60	A	104	ASP	-1	-0.813	-0.914	26.886	10.728	10.728	0.000	0.000	0.000	0.000
61	A	105	SER	0	-0.035	-0.036	28.088	0.188	0.188	0.000	0.000	0.000	0.000
62	A	106	VAL	0	0.103	0.038	23.825	0.168	0.168	0.000	0.000	0.000	0.000
63	A	107	PHE	0	0.007	0.017	21.418	0.382	0.382	0.000	0.000	0.000	0.000
64	A	108	ASN	0	-0.120	-0.073	23.902	0.118	0.118	0.000	0.000	0.000	0.000
65	A	109	ASP	-1	-0.845	-0.934	25.335	10.738	10.738	0.000	0.000	0.000	0.000
66	A	110	LEU	0	0.033	0.005	20.014	0.152	0.152	0.000	0.000	0.000	0.000
67	A	111	TYR	0	-0.043	-0.013	20.882	0.077	0.077	0.000	0.000	0.000	0.000
68	A	112	LYS	1	0.862	0.933	21.605	-10.309	-10.309	0.000	0.000	0.000	0.000
69	A	113	ALA	0	0.002	0.012	21.025	-0.224	-0.224	0.000	0.000	0.000	0.000
70	A	114	ASP	-1	-0.966	-0.963	17.913	14.549	14.549	0.000	0.000	0.000	0.000
71	A	115	CYS	0	-0.052	-0.014	15.822	0.892	0.892	0.000	0.000	0.000	0.000
72	A	116	ARG	1	0.826	0.886	6.802	-32.690	-32.690	0.000	0.000	0.000	0.000
73	A	117	VAL	0	0.012	0.003	14.197	0.002	0.002	0.000	0.000	0.000	0.000
74	A	118	ILE	0	-0.022	-0.020	12.852	0.705	0.705	0.000	0.000	0.000	0.000
75	A	119	GLY	0	0.044	0.033	16.557	-0.818	-0.818	0.000	0.000	0.000	0.000
76	A	120	PRO	0	0.043	0.014	18.016	0.800	0.800	0.000	0.000	0.000	0.000
77	A	121	PRO	0	0.007	0.005	18.486	0.709	0.709	0.000	0.000	0.000	0.000
78	A	122	VAL	0	0.002	0.005	13.436	0.262	0.262	0.000	0.000	0.000	0.000
79	A	123	VAL	0	0.007	0.007	14.229	1.475	1.475	0.000	0.000	0.000	0.000
80	A	124	LEU	0	0.024	0.014	15.098	0.711	0.711	0.000	0.000	0.000	0.000
81	A	125	ASN	0	0.019	0.011	14.623	-0.660	-0.660	0.000	0.000	0.000	0.000
82	A	126	CYS	0	-0.030	-0.009	11.466	0.888	0.888	0.000	0.000	0.000	0.000
83	A	127	SER	0	0.005	0.012	13.295	0.246	0.246	0.000	0.000	0.000	0.000
84	A	128	GLN	0	-0.077	-0.036	15.426	-0.409	-0.409	0.000	0.000	0.000	0.000
85	A	129	LYS	1	0.768	0.868	14.680	-16.563	-16.563	0.000	0.000	0.000	0.000
86	A	130	GLY	0	-0.003	0.001	13.511	0.531	0.531	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.950	-0.978	10.111	29.337	29.337	0.000	0.000	0.000	0.000
88	A	132	PRO	0	-0.055	-0.009	5.236	0.102	0.102	0.000	0.000	0.000	0.000
89	A	133	LEU	0	0.029	-0.015	7.351	-2.492	-2.492	0.000	0.000	0.000	0.000
90	A	134	PRO	0	0.031	0.039	6.866	4.953	4.953	0.000	0.000	0.000	0.000
91	A	135	PHE	0	0.031	0.002	7.158	-1.107	-1.107	0.000	0.000	0.000	0.000
92	A	136	SER	0	-0.037	-0.029	9.023	-1.337	-1.337	0.000	0.000	0.000	0.000
93	A	137	CYS	0	-0.066	-0.038	11.993	-0.223	-0.223	0.000	0.000	0.000	0.000
94	A	138	ARG	1	0.914	0.971	13.988	-16.598	-16.598	0.000	0.000	0.000	0.000
95	A	139	PRO	0	0.055	0.033	15.554	0.800	0.800	0.000	0.000	0.000	0.000
96	A	140	LEU	0	-0.002	0.016	13.990	-0.353	-0.353	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.081	-0.043	17.384	0.197	0.197	0.000	0.000	0.000	0.000
98	A	142	CYS	0	-0.011	-0.010	18.689	0.095	0.095	0.000	0.000	0.000	0.000
99	A	143	THR	0	0.048	-0.007	16.516	0.917	0.917	0.000	0.000	0.000	0.000
100	A	144	SER	0	0.043	0.042	18.582	0.024	0.024	0.000	0.000	0.000	0.000
101	A	145	MET	0	-0.079	-0.060	21.462	-0.438	-0.438	0.000	0.000	0.000	0.000
102	A	146	MET	0	0.018	0.045	14.885	0.179	0.179	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.007	-0.030	16.262	0.865	0.865	0.000	0.000	0.000	0.000
104	A	148	LEU	0	-0.044	-0.011	18.772	-0.415	-0.415	0.000	0.000	0.000	0.000
105	A	149	VAL	0	-0.049	-0.021	21.242	0.384	0.384	0.000	0.000	0.000	0.000
106	A	150	LEU	0	0.066	0.006	23.449	-0.518	-0.518	0.000	0.000	0.000	0.000
107	A	151	CYS	0	-0.034	-0.027	26.507	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	152	PHE	0	0.034	0.024	27.753	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	153	THR	0	-0.004	-0.005	32.381	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.043	0.026	36.096	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	155	PHE	0	0.008	-0.007	34.687	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	156	ARG	1	0.893	0.927	37.892	-7.956	-7.956	0.000	0.000	0.000	0.000
113	A	157	LYS	1	0.821	0.919	38.304	-8.210	-8.210	0.000	0.000	0.000	0.000
114	A	158	LYS	1	0.976	0.982	31.260	-9.472	-9.472	0.000	0.000	0.000	0.000
115	A	159	GLU	-1	-0.765	-0.917	34.240	8.954	8.954	0.000	0.000	0.000	0.000
116	A	160	GLU	-1	-0.759	-0.847	33.624	8.546	8.546	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.019	0.005	31.110	0.250	0.250	0.000	0.000	0.000	0.000
118	A	162	VAL	0	0.013	-0.004	28.921	0.341	0.341	0.000	0.000	0.000	0.000
119	A	163	ARG	1	0.969	1.014	28.677	-8.684	-8.684	0.000	0.000	0.000	0.000
120	A	164	LEU	0	0.024	0.011	28.930	0.320	0.320	0.000	0.000	0.000	0.000
121	A	165	VAL	0	-0.055	-0.046	25.265	0.390	0.390	0.000	0.000	0.000	0.000
122	A	166	THR	0	-0.035	-0.021	24.505	0.552	0.552	0.000	0.000	0.000	0.000
123	A	167	LEU	0	-0.017	0.002	23.929	0.481	0.481	0.000	0.000	0.000	0.000
124	A	168	VAL	0	0.019	0.006	22.801	0.396	0.396	0.000	0.000	0.000	0.000
125	A	169	HIS	0	-0.028	-0.005	20.657	0.964	0.964	0.000	0.000	0.000	0.000
126	A	170	HIS	0	0.023	0.043	19.483	1.262	1.262	0.000	0.000	0.000	0.000
127	A	171	MET	0	0.037	0.018	20.406	0.186	0.186	0.000	0.000	0.000	0.000
128	A	172	GLY	0	0.066	0.050	18.281	0.066	0.066	0.000	0.000	0.000	0.000
129	A	173	GLY	0	-0.053	-0.016	18.360	0.608	0.608	0.000	0.000	0.000	0.000
130	A	174	VAL	0	-0.031	-0.019	17.935	0.100	0.100	0.000	0.000	0.000	0.000
131	A	175	ILE	0	0.004	-0.004	20.946	-0.589	-0.589	0.000	0.000	0.000	0.000
132	A	176	ARG	1	0.928	0.971	21.855	-12.734	-12.734	0.000	0.000	0.000	0.000
133	A	177	LYS	1	0.953	0.979	26.016	-10.222	-10.222	0.000	0.000	0.000	0.000
134	A	178	ASP	-1	-0.963	-0.993	28.011	10.761	10.761	0.000	0.000	0.000	0.000
135	A	179	PHE	0	0.040	0.020	29.046	0.310	0.310	0.000	0.000	0.000	0.000
136	A	180	ASN	0	0.027	0.004	26.033	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	181	SER	0	0.060	0.021	28.111	0.049	0.049	0.000	0.000	0.000	0.000
138	A	182	LYS	1	0.906	0.955	21.475	-14.156	-14.156	0.000	0.000	0.000	0.000
139	A	183	VAL	0	-0.034	-0.020	24.565	0.516	0.516	0.000	0.000	0.000	0.000
140	A	184	THR	0	0.005	0.012	23.692	0.000	0.000	0.000	0.000	0.000	0.000
141	A	185	HIS	0	0.052	0.010	25.374	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	186	LEU	0	-0.128	0.005	27.954	-0.148	-0.148	0.000	0.000	0.000	0.000
143	A	187	VAL	0	0.080	0.044	29.628	0.146	0.146	0.000	0.000	0.000	0.000
144	A	188	ALA	0	0.046	0.022	31.223	-0.182	-0.182	0.000	0.000	0.000	0.000
145	A	189	ASN	0	-0.011	-0.057	32.851	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	190	CYS	0	-0.043	-0.010	36.474	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	191	THR	0	0.024	-0.016	40.197	0.017	0.017	0.000	0.000	0.000	0.000
148	A	192	GLN	0	0.047	0.047	42.530	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	193	GLY	0	0.035	-0.003	40.617	0.127	0.127	0.000	0.000	0.000	0.000
150	A	194	GLU	-1	-0.943	-0.980	39.320	7.987	7.987	0.000	0.000	0.000	0.000
151	A	195	LYS	1	0.938	0.978	32.911	-9.411	-9.411	0.000	0.000	0.000	0.000
152	A	196	PHE	0	0.024	0.031	36.841	0.141	0.141	0.000	0.000	0.000	0.000
153	A	197	ARG	1	0.969	0.967	38.525	-7.387	-7.387	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.025	-0.002	35.793	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	199	ALA	0	0.010	-0.009	35.130	0.051	0.051	0.000	0.000	0.000	0.000
156	A	200	VAL	0	0.025	0.026	36.235	0.135	0.135	0.000	0.000	0.000	0.000
157	A	201	SER	0	-0.083	-0.047	39.152	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	202	LEU	0	-0.051	-0.026	33.499	0.033	0.033	0.000	0.000	0.000	0.000
159	A	203	GLY	0	0.028	0.037	35.753	0.130	0.130	0.000	0.000	0.000	0.000
160	A	204	THR	0	-0.062	-0.026	31.201	0.256	0.256	0.000	0.000	0.000	0.000
161	A	205	PRO	0	0.024	-0.007	30.666	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	206	ILE	0	0.016	0.021	32.941	0.171	0.171	0.000	0.000	0.000	0.000
163	A	207	MET	0	-0.067	-0.010	31.747	-0.167	-0.167	0.000	0.000	0.000	0.000
164	A	208	LYS	1	0.960	0.985	34.760	-8.169	-8.169	0.000	0.000	0.000	0.000
165	A	209	PRO	0	0.000	-0.007	33.914	0.312	0.312	0.000	0.000	0.000	0.000
166	A	210	GLU	-1	-0.906	-0.971	33.717	8.564	8.564	0.000	0.000	0.000	0.000
167	A	211	TRP	0	0.006	0.013	27.522	0.156	0.156	0.000	0.000	0.000	0.000
168	A	212	ILE	0	0.041	0.013	28.205	0.250	0.250	0.000	0.000	0.000	0.000
169	A	213	TYR	0	-0.004	-0.003	29.975	0.213	0.213	0.000	0.000	0.000	0.000
170	A	214	LYS	1	0.835	0.902	31.717	-8.893	-8.893	0.000	0.000	0.000	0.000
171	A	215	ALA	0	0.015	0.009	27.621	0.035	0.035	0.000	0.000	0.000	0.000
172	A	216	TRP	0	0.009	-0.018	23.611	0.411	0.411	0.000	0.000	0.000	0.000
173	A	217	GLU	-1	-0.866	-0.919	28.204	9.365	9.365	0.000	0.000	0.000	0.000
174	A	218	ARG	1	0.892	0.967	28.305	-10.394	-10.394	0.000	0.000	0.000	0.000
175	A	219	ARG	1	0.960	0.969	24.404	-11.110	-11.110	0.000	0.000	0.000	0.000
176	A	220	ASN	0	-0.016	-0.004	23.741	1.082	1.082	0.000	0.000	0.000	0.000
177	A	221	GLU	-1	-0.888	-0.943	25.485	10.620	10.620	0.000	0.000	0.000	0.000
178	A	222	GLN	0	-0.038	-0.018	21.041	0.956	0.956	0.000	0.000	0.000	0.000
179	A	223	ASP	-1	-0.808	-0.887	21.808	14.941	14.941	0.000	0.000	0.000	0.000
180	A	224	PHE	0	-0.052	-0.006	23.650	-0.223	-0.223	0.000	0.000	0.000	0.000
181	A	225	TYR	0	0.020	0.009	18.210	0.371	0.371	0.000	0.000	0.000	0.000
182	A	226	ALA	0	0.002	-0.004	24.112	-0.496	-0.496	0.000	0.000	0.000	0.000
183	A	227	ALA	0	-0.004	-0.017	25.426	-0.391	-0.391	0.000	0.000	0.000	0.000
184	A	228	VAL	0	-0.004	0.015	26.601	-0.187	-0.187	0.000	0.000	0.000	0.000
185	A	229	ASP	-1	-0.924	-0.960	28.829	9.927	9.927	0.000	0.000	0.000	0.000
186	A	230	ASP	-1	-0.845	-0.906	32.290	9.785	9.785	0.000	0.000	0.000	0.000
187	A	231	PHE	0	0.067	0.028	30.069	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	232	ARG	1	0.892	0.938	31.032	-10.084	-10.084	0.000	0.000	0.000	0.000
189	A	233	ASN	0	-0.077	-0.098	32.687	-0.408	-0.408	0.000	0.000	0.000	0.000
190	A	234	GLU	-1	-0.916	-0.943	35.185	8.901	8.901	0.000	0.000	0.000	0.000
191	A	235	PHE	0	-0.051	-0.032	34.308	-0.221	-0.221	0.000	0.000	0.000	0.000
192	A	236	LYS	1	0.979	0.997	36.201	-8.654	-8.654	0.000	0.000	0.000	0.000
193	A	237	VAL	0	-0.100	-0.065	37.045	-0.173	-0.173	0.000	0.000	0.000	0.000
194	A	238	PRO	0	-0.030	0.006	39.859	0.030	0.030	0.000	0.000	0.000	0.000
195	A	239	PRO	0	0.049	0.015	43.123	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	240	PHE	0	-0.060	-0.007	44.953	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	241	GLN	0	0.060	0.052	43.558	-0.221	-0.221	0.000	0.000	0.000	0.000
198	A	242	ASP	-1	-0.914	-0.936	45.101	7.158	7.158	0.000	0.000	0.000	0.000
199	A	243	CYS	0	-0.073	-0.023	48.234	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	244	ILE	0	0.011	-0.003	50.667	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	245	LEU	0	0.009	0.005	52.946	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	246	SER	0	0.074	0.026	56.475	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	247	PHE	0	0.017	0.007	56.594	0.024	0.024	0.000	0.000	0.000	0.000
204	A	248	LEU	0	-0.016	-0.007	61.796	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	249	GLY	0	-0.005	-0.003	64.388	0.034	0.034	0.000	0.000	0.000	0.000
206	A	250	PHE	0	0.021	0.002	60.529	0.030	0.030	0.000	0.000	0.000	0.000
207	A	251	SER	0	0.030	0.027	65.477	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	252	ASP	-1	-0.881	-0.949	65.231	4.835	4.835	0.000	0.000	0.000	0.000
209	A	253	GLU	-1	-0.872	-0.906	63.442	5.185	5.185	0.000	0.000	0.000	0.000
210	A	254	GLU	-1	-0.891	-0.962	61.943	5.201	5.201	0.000	0.000	0.000	0.000
211	A	255	LYS	1	0.910	0.955	60.845	-4.971	-4.971	0.000	0.000	0.000	0.000
212	A	256	THR	0	-0.029	-0.018	60.551	0.097	0.097	0.000	0.000	0.000	0.000
213	A	257	ASN	0	-0.085	-0.046	58.516	0.131	0.131	0.000	0.000	0.000	0.000
214	A	258	MET	0	-0.044	-0.021	56.452	0.102	0.102	0.000	0.000	0.000	0.000
215	A	259	GLU	-1	-0.921	-0.988	56.038	5.416	5.416	0.000	0.000	0.000	0.000
216	A	260	GLU	-1	-0.893	-0.930	55.301	5.971	5.971	0.000	0.000	0.000	0.000
217	A	261	MET	0	-0.033	-0.034	52.645	0.145	0.145	0.000	0.000	0.000	0.000
218	A	262	THR	0	-0.011	-0.027	51.436	0.181	0.181	0.000	0.000	0.000	0.000
219	A	263	GLU	-1	-0.954	-0.981	51.147	6.022	6.022	0.000	0.000	0.000	0.000
220	A	264	MET	0	-0.056	0.000	49.145	0.153	0.153	0.000	0.000	0.000	0.000
221	A	265	GLN	0	-0.003	-0.007	46.065	0.305	0.305	0.000	0.000	0.000	0.000
222	A	266	GLY	0	-0.034	-0.029	46.594	0.104	0.104	0.000	0.000	0.000	0.000
223	A	267	GLY	0	0.048	0.023	47.612	0.019	0.019	0.000	0.000	0.000	0.000
224	A	268	LYS	1	0.914	0.948	50.487	-6.267	-6.267	0.000	0.000	0.000	0.000
225	A	269	TYR	0	-0.010	0.027	53.828	0.048	0.048	0.000	0.000	0.000	0.000
226	A	270	LEU	0	-0.024	-0.024	57.167	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	271	PRO	0	-0.008	-0.007	60.408	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	272	LEU	0	0.023	-0.003	63.483	0.024	0.024	0.000	0.000	0.000	0.000
229	A	273	GLY	0	-0.023	0.000	63.808	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	274	ASP	-1	-0.804	-0.895	61.465	5.257	5.257	0.000	0.000	0.000	0.000
231	A	275	GLU	-1	-0.915	-0.955	61.767	5.117	5.117	0.000	0.000	0.000	0.000
232	A	276	ARG	1	0.775	0.879	57.780	-5.350	-5.350	0.000	0.000	0.000	0.000
233	A	277	CYS	0	-0.009	0.019	56.766	0.109	0.109	0.000	0.000	0.000	0.000
234	A	278	THR	0	-0.037	-0.022	51.407	0.073	0.073	0.000	0.000	0.000	0.000
235	A	279	HIS	1	0.813	0.877	50.273	-6.304	-6.304	0.000	0.000	0.000	0.000
236	A	280	LEU	0	-0.026	0.006	55.628	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	281	VAL	0	-0.016	0.006	56.292	0.023	0.023	0.000	0.000	0.000	0.000
238	A	282	VAL	0	-0.012	-0.008	58.905	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	283	GLU	-1	-0.775	-0.868	60.962	5.254	5.254	0.000	0.000	0.000	0.000
240	A	284	GLU	-1	-0.856	-0.967	59.452	5.437	5.437	0.000	0.000	0.000	0.000
241	A	285	ASN	0	-0.010	-0.006	63.300	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	286	ILE	0	0.014	0.008	66.265	-0.105	-0.105	0.000	0.000	0.000	0.000
243	A	287	VAL	0	-0.033	-0.002	65.688	-0.104	-0.104	0.000	0.000	0.000	0.000
244	A	288	LYS	1	0.761	0.872	67.511	-4.667	-4.667	0.000	0.000	0.000	0.000
245	A	289	ASP	-1	-0.833	-0.902	68.616	4.733	4.733	0.000	0.000	0.000	0.000
246	A	290	LEU	0	-0.016	-0.009	65.944	0.001	0.001	0.000	0.000	0.000	0.000
247	A	291	PRO	0	-0.035	-0.017	68.381	-0.045	-0.045	0.000	0.000	0.000	0.000
248	A	292	PHE	0	-0.026	-0.009	62.864	-0.049	-0.049	0.000	0.000	0.000	0.000
249	A	293	GLU	-1	-0.859	-0.935	66.579	4.824	4.824	0.000	0.000	0.000	0.000
250	A	294	PRO	0	-0.019	0.008	61.210	0.026	0.026	0.000	0.000	0.000	0.000
251	A	295	SER	0	0.045	0.020	59.256	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	296	LYS	1	0.945	0.943	57.531	-5.434	-5.434	0.000	0.000	0.000	0.000
253	A	297	LYS	1	0.890	0.929	51.683	-6.099	-6.099	0.000	0.000	0.000	0.000
254	A	298	LEU	0	0.041	0.066	54.794	0.105	0.105	0.000	0.000	0.000	0.000
255	A	299	TYR	0	-0.069	-0.042	49.921	0.017	0.017	0.000	0.000	0.000	0.000
256	A	300	VAL	0	0.047	0.022	56.100	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	301	VAL	0	-0.023	-0.005	53.694	0.008	0.008	0.000	0.000	0.000	0.000
258	A	302	LYS	1	0.829	0.904	56.471	-5.672	-5.672	0.000	0.000	0.000	0.000
259	A	303	GLN	0	0.029	0.010	56.532	0.140	0.140	0.000	0.000	0.000	0.000
260	A	304	GLU	-1	-0.932	-0.975	53.797	6.097	6.097	0.000	0.000	0.000	0.000
261	A	305	TRP	0	-0.023	-0.014	49.363	0.085	0.085	0.000	0.000	0.000	0.000
262	A	306	PHE	0	-0.011	0.012	50.933	0.165	0.165	0.000	0.000	0.000	0.000
263	A	307	TRP	0	0.099	0.025	50.940	0.157	0.157	0.000	0.000	0.000	0.000
264	A	308	GLY	0	-0.008	0.008	49.187	0.132	0.132	0.000	0.000	0.000	0.000
265	A	309	SER	0	-0.010	-0.047	46.722	0.203	0.203	0.000	0.000	0.000	0.000
266	A	310	ILE	0	-0.036	-0.002	45.954	0.153	0.153	0.000	0.000	0.000	0.000
267	A	311	GLN	0	-0.048	-0.018	44.711	0.058	0.058	0.000	0.000	0.000	0.000
268	A	312	MET	0	-0.102	-0.055	43.045	0.112	0.112	0.000	0.000	0.000	0.000
269	A	313	ASP	-1	-0.951	-0.964	40.815	8.189	8.189	0.000	0.000	0.000	0.000
270	A	314	ALA	0	-0.010	-0.014	40.518	0.212	0.212	0.000	0.000	0.000	0.000
271	A	315	ARG	1	0.854	0.946	42.587	-7.124	-7.124	0.000	0.000	0.000	0.000
272	A	316	ALA	0	0.050	0.024	43.827	0.168	0.168	0.000	0.000	0.000	0.000
273	A	317	GLY	0	-0.023	-0.014	46.100	-0.058	-0.058	0.000	0.000	0.000	0.000
274	A	318	GLU	-1	-0.783	-0.914	46.933	6.639	6.639	0.000	0.000	0.000	0.000
275	A	319	THR	0	-0.059	-0.036	49.046	-0.103	-0.103	0.000	0.000	0.000	0.000
276	A	320	MET	0	-0.023	-0.015	49.117	-0.107	-0.107	0.000	0.000	0.000	0.000
277	A	321	TYR	0	0.034	0.024	49.377	-0.086	-0.086	0.000	0.000	0.000	0.000
278	A	322	LEU	0	-0.055	-0.020	53.914	-0.093	-0.093	0.000	0.000	0.000	0.000
279	A	323	TYR	0	0.000	0.008	56.609	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	324	GLU	-1	-0.872	-0.904	59.954	5.429	5.429	0.000	0.000	0.000	0.000
281	A	325	LYS	1	0.909	0.934	63.048	-4.809	-4.809	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:GLU)