FMO DATABASE

FMODB ID: G6R21

Calculation Name: 3I05-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I05

Chain ID: A

ChEMBL ID:

UniProt ID: Q580R7

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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5374041.308788
FMO2-HF: Nuclear repulsion	5239325.81349
FMO2-HF: Total energy	-134715.495299
FMO2-MP2: Total energy	-135102.669598

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:16:ASN)

Summations of interaction energy for fragment #1(A:16:ASN)

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.
-0.129	3.404	0.032	-1.162	-2.403	0.002

Interaction energy analysis for fragmet #1(A:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.007

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	18	ASP	-1	-0.839	-0.922	3.602	-1.231	1.112	0.026	-0.971	-1.398	0.002
4	A	19	LYS	1	0.814	0.891	3.617	-1.350	-0.779	0.004	-0.119	-0.457	0.000
5	A	20	LEU	0	0.015	0.007	4.125	0.314	0.649	0.000	-0.035	-0.299	0.000
6	A	21	ILE	0	0.003	0.011	7.376	0.144	0.144	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.873	0.930	8.376	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.805	-0.886	9.180	0.805	0.805	0.000	0.000	0.000	0.000
9	A	24	PHE	0	-0.019	-0.009	9.562	0.128	0.128	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.001	0.022	12.917	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.053	-0.034	12.307	0.041	0.041	0.000	0.000	0.000	0.000
12	A	27	HIS	0	0.053	0.027	13.678	0.013	0.013	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.033	0.031	10.734	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.053	-0.022	12.291	0.081	0.081	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.825	-0.913	13.452	-0.343	-0.343	0.000	0.000	0.000	0.000
16	A	31	GLU	-1	-0.905	-0.956	15.642	-0.263	-0.263	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.021	0.020	18.420	0.012	0.012	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.057	-0.025	17.476	0.008	0.008	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.012	-0.021	16.618	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.936	-0.958	20.398	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.715	0.819	23.462	0.205	0.205	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.019	-0.021	19.786	0.007	0.007	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.874	-0.950	23.889	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.827	0.871	25.628	0.184	0.184	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.059	-0.014	27.222	0.013	0.013	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.033	-0.018	24.782	0.006	0.006	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.017	0.007	28.732	0.008	0.008	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.842	0.913	27.513	0.211	0.211	0.000	0.000	0.000	0.000
29	A	44	LYS	1	0.947	0.992	23.316	0.251	0.251	0.000	0.000	0.000	0.000
30	A	45	PRO	0	0.003	-0.001	19.866	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.057	0.043	18.777	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	47	HIS	0	-0.004	-0.017	16.529	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	48	PHE	0	-0.019	-0.026	14.292	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.017	0.022	13.599	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.806	0.883	15.160	0.321	0.321	0.000	0.000	0.000	0.000
36	A	51	ARG	1	0.769	0.867	13.339	0.473	0.473	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.031	0.032	11.095	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.045	-0.012	9.233	-0.333	-0.333	0.000	0.000	0.000	0.000
39	A	54	PHE	0	0.012	-0.008	9.613	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	55	PHE	0	-0.048	-0.033	7.011	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.012	-0.013	10.128	0.103	0.103	0.000	0.000	0.000	0.000
42	A	57	HIS	0	0.028	0.003	11.861	0.035	0.035	0.000	0.000	0.000	0.000
43	A	58	ARG	1	0.791	0.869	15.389	0.263	0.263	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.783	-0.876	18.144	-0.190	-0.190	0.000	0.000	0.000	0.000
45	A	60	LEU	0	0.053	0.031	18.423	0.016	0.016	0.000	0.000	0.000	0.000
46	A	61	ASN	0	0.056	0.022	20.946	0.020	0.020	0.000	0.000	0.000	0.000
47	A	62	LEU	0	0.030	0.030	23.520	0.013	0.013	0.000	0.000	0.000	0.000
48	A	63	LEU	0	-0.028	-0.004	23.852	0.012	0.012	0.000	0.000	0.000	0.000
49	A	64	LEU	0	0.015	0.000	22.700	0.008	0.008	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.817	-0.888	26.684	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.039	-0.003	29.331	0.011	0.011	0.000	0.000	0.000	0.000
52	A	67	TYR	0	-0.022	-0.024	28.959	0.006	0.006	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.762	-0.851	29.306	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	69	SER	0	-0.082	-0.039	32.282	0.011	0.011	0.000	0.000	0.000	0.000
55	A	70	GLY	0	-0.026	-0.008	34.333	0.008	0.008	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.060	-0.025	33.427	0.003	0.003	0.000	0.000	0.000	0.000
57	A	72	PRO	0	-0.019	-0.013	32.861	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.013	-0.013	25.245	0.001	0.001	0.000	0.000	0.000	0.000
59	A	74	TYR	0	-0.061	-0.050	28.222	0.007	0.007	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.003	0.005	22.961	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	76	TYR	0	-0.015	-0.028	23.755	0.011	0.011	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.021	0.006	19.905	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	78	GLY	0	0.053	0.013	21.718	0.029	0.029	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.804	0.905	21.803	0.137	0.137	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.024	0.015	22.445	0.019	0.019	0.000	0.000	0.000	0.000
66	A	81	PRO	0	-0.036	-0.017	23.999	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.020	-0.030	24.634	0.004	0.004	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.000	-0.002	26.721	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.888	-0.915	24.128	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	85	SER	0	-0.024	-0.023	26.836	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	86	MET	0	-0.008	-0.005	21.976	0.000	0.000	0.000	0.000	0.000	0.000
72	A	87	HIS	0	-0.036	-0.049	19.105	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	88	MET	0	0.006	-0.001	19.223	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	89	GLY	0	0.026	0.000	15.634	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	90	HIS	0	-0.018	-0.011	15.848	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	91	LEU	0	0.029	0.017	18.299	0.003	0.003	0.000	0.000	0.000	0.000
77	A	92	ILE	0	-0.015	0.014	13.383	0.010	0.010	0.000	0.000	0.000	0.000
78	A	93	PRO	0	0.038	0.019	15.730	0.004	0.004	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.026	0.029	17.797	0.031	0.031	0.000	0.000	0.000	0.000
80	A	95	MET	0	0.017	-0.005	19.588	0.015	0.015	0.000	0.000	0.000	0.000
81	A	96	PHE	0	-0.002	0.000	17.480	0.015	0.015	0.000	0.000	0.000	0.000
82	A	97	THR	0	0.015	-0.015	19.891	0.025	0.025	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.829	0.916	22.345	0.210	0.210	0.000	0.000	0.000	0.000
84	A	99	TRP	0	0.045	0.026	21.512	0.006	0.006	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.008	0.002	20.230	0.018	0.018	0.000	0.000	0.000	0.000
86	A	101	GLN	0	-0.002	-0.002	24.441	0.012	0.012	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.834	-0.913	27.633	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	103	SER	0	-0.110	-0.061	26.187	0.016	0.016	0.000	0.000	0.000	0.000
89	A	104	PHE	0	0.023	0.016	23.743	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.793	0.900	29.023	0.159	0.159	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.012	0.013	27.244	0.012	0.012	0.000	0.000	0.000	0.000
92	A	107	PRO	0	-0.031	-0.028	30.097	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.031	0.001	25.470	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	109	VAL	0	-0.022	0.003	27.172	0.013	0.013	0.000	0.000	0.000	0.000
95	A	110	ILE	0	-0.009	-0.024	25.331	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.021	-0.026	25.711	0.001	0.001	0.000	0.000	0.000	0.000
97	A	112	MET	0	-0.021	-0.001	26.000	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.006	0.011	24.319	0.006	0.006	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.785	-0.911	27.407	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	115	ASP	-1	-0.786	-0.885	30.245	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	116	GLU	-1	-0.762	-0.855	24.737	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.837	0.905	23.174	0.084	0.084	0.000	0.000	0.000	0.000
103	A	118	PHE	0	-0.024	-0.008	28.379	0.010	0.010	0.000	0.000	0.000	0.000
104	A	119	TYR	0	-0.030	-0.030	29.442	0.010	0.010	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.047	-0.020	22.605	0.012	0.012	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.866	0.932	24.208	0.004	0.004	0.000	0.000	0.000	0.000
107	A	122	ASN	0	0.021	0.017	30.263	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	123	ILE	0	-0.010	0.002	30.649	0.001	0.001	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.028	0.005	34.818	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	125	MET	0	0.053	0.029	36.354	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.874	-0.934	36.683	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.004	-0.004	34.652	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.023	-0.020	31.189	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.798	-0.881	33.118	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	130	ALA	0	0.021	0.023	35.356	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	131	MET	0	-0.044	-0.019	30.351	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	132	THR	0	-0.022	-0.033	30.632	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	133	THR	0	0.019	-0.002	31.713	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.775	-0.874	32.923	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	135	ASN	0	-0.019	-0.013	26.976	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.033	0.018	28.832	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.841	0.917	31.157	0.069	0.069	0.000	0.000	0.000	0.000
123	A	138	ASP	-1	-0.804	-0.872	27.320	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.016	0.011	25.908	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.010	0.011	28.219	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.000	0.010	30.688	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	142	MET	0	-0.070	-0.034	23.535	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.024	-0.008	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	144	PHE	0	-0.048	-0.038	24.417	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	145	ASP	-1	-0.766	-0.866	30.288	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	146	PRO	0	0.044	0.017	33.172	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.918	-0.945	35.600	-0.094	-0.094	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.074	-0.040	32.187	0.002	0.002	0.000	0.000	0.000	0.000
134	A	149	THR	0	-0.014	-0.009	29.747	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	150	PHE	0	0.007	0.005	31.419	0.010	0.010	0.000	0.000	0.000	0.000
136	A	151	ILE	0	0.021	0.013	29.570	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	152	PHE	0	-0.017	-0.016	29.206	0.008	0.008	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.878	0.929	30.947	0.061	0.061	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.768	-0.893	29.045	-0.086	-0.086	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.055	-0.048	32.504	0.006	0.006	0.000	0.000	0.000	0.000
141	A	156	ASP	-1	-0.846	-0.896	35.796	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	157	TYR	0	-0.036	-0.061	33.503	0.002	0.002	0.000	0.000	0.000	0.000
143	A	158	MET	0	0.046	0.027	33.399	0.001	0.001	0.000	0.000	0.000	0.000
144	A	159	GLY	0	-0.029	-0.017	36.472	0.002	0.002	0.000	0.000	0.000	0.000
145	A	160	CYS	0	-0.071	-0.029	37.645	0.002	0.002	0.000	0.000	0.000	0.000
146	A	161	MET	0	0.008	0.021	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	162	TYR	0	0.045	0.012	35.419	0.001	0.001	0.000	0.000	0.000	0.000
148	A	163	ARG	1	0.962	0.975	36.934	0.044	0.044	0.000	0.000	0.000	0.000
149	A	164	THR	0	-0.020	0.016	32.650	0.004	0.004	0.000	0.000	0.000	0.000
150	A	165	VAL	0	0.061	0.038	31.886	0.000	0.000	0.000	0.000	0.000	0.000
151	A	166	ALA	0	0.033	0.020	33.380	0.004	0.004	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.791	0.884	34.881	0.060	0.060	0.000	0.000	0.000	0.000
153	A	168	ILE	0	0.008	0.011	28.603	0.002	0.002	0.000	0.000	0.000	0.000
154	A	169	GLU	-1	-0.844	-0.927	31.411	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.884	0.959	33.121	0.024	0.024	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.077	-0.044	31.214	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	PHE	0	-0.002	0.015	25.982	0.004	0.004	0.000	0.000	0.000	0.000
158	A	173	THR	0	0.018	-0.019	29.587	0.005	0.005	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.067	0.026	29.545	0.002	0.002	0.000	0.000	0.000	0.000
160	A	175	SER	0	0.003	-0.004	29.189	0.010	0.010	0.000	0.000	0.000	0.000
161	A	176	GLN	0	0.049	0.047	26.155	0.011	0.011	0.000	0.000	0.000	0.000
162	A	177	VAL	0	0.017	0.020	24.745	0.008	0.008	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.954	0.976	24.491	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	179	GLY	0	-0.046	-0.016	23.607	0.017	0.017	0.000	0.000	0.000	0.000
165	A	180	CYS	0	-0.065	-0.034	20.147	0.020	0.020	0.000	0.000	0.000	0.000
166	A	181	PHE	0	-0.021	-0.014	19.487	0.003	0.003	0.000	0.000	0.000	0.000
167	A	182	GLY	0	-0.014	0.005	21.613	0.006	0.006	0.000	0.000	0.000	0.000
168	A	183	PHE	0	-0.049	-0.019	23.129	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	ALA	0	0.038	0.020	26.423	0.008	0.008	0.000	0.000	0.000	0.000
170	A	185	MET	0	-0.056	-0.040	29.166	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.886	-0.947	31.753	0.076	0.076	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.875	-0.925	27.693	0.060	0.060	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.039	-0.042	31.131	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	189	CYS	0	0.017	-0.019	31.877	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	GLY	0	0.057	0.040	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	191	ARG	1	0.795	0.891	24.161	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	192	TRP	0	-0.046	-0.026	27.772	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	193	MET	0	-0.013	0.009	29.197	0.000	0.000	0.000	0.000	0.000	0.000
179	A	194	PHE	0	0.031	0.015	24.118	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	195	PRO	0	0.011	0.002	24.661	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	196	ALA	0	0.003	0.003	25.965	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	197	ILE	0	-0.013	-0.005	28.846	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	198	GLN	0	0.015	0.025	21.309	0.001	0.001	0.000	0.000	0.000	0.000
184	A	199	ALA	0	-0.004	0.010	25.045	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.004	0.004	26.019	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.025	0.006	26.561	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.033	-0.029	24.783	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	203	PHE	0	-0.028	-0.013	26.413	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	204	SER	0	0.072	0.047	29.909	0.005	0.005	0.000	0.000	0.000	0.000
190	A	205	ALA	0	-0.012	-0.013	32.665	0.004	0.004	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.019	0.000	31.881	0.007	0.007	0.000	0.000	0.000	0.000
192	A	207	PHE	0	0.004	0.024	29.834	0.002	0.002	0.000	0.000	0.000	0.000
193	A	208	PRO	0	0.036	0.019	35.417	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	209	HIS	0	-0.019	0.007	35.985	0.006	0.006	0.000	0.000	0.000	0.000
195	A	210	ILE	0	0.002	-0.016	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	PHE	0	-0.010	-0.016	31.773	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	212	PRO	0	0.035	0.034	37.115	0.004	0.004	0.000	0.000	0.000	0.000
198	A	213	PRO	0	0.050	0.003	39.698	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.059	-0.030	40.753	0.000	0.000	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.036	-0.016	39.305	0.000	0.000	0.000	0.000	0.000	0.000
201	A	216	GLY	0	-0.006	0.015	38.205	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	217	ASN	0	-0.054	-0.049	32.730	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	218	VAL	0	0.000	0.016	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	219	PHE	0	0.027	-0.002	25.228	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	220	CYS	0	0.000	0.031	25.645	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	221	LEU	0	0.007	-0.003	19.650	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	222	ILE	0	0.022	0.013	19.085	0.003	0.003	0.000	0.000	0.000	0.000
208	A	223	PRO	0	-0.044	-0.010	16.944	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	224	GLN	0	-0.025	-0.015	13.954	0.058	0.058	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.055	0.037	9.894	-0.108	-0.108	0.000	0.000	0.000	0.000
211	A	226	ILE	0	0.006	-0.015	6.105	0.119	0.119	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.882	-0.949	8.269	-0.313	-0.313	0.000	0.000	0.000	0.000
213	A	228	GLN	0	-0.004	-0.001	9.824	0.229	0.229	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.747	-0.852	12.500	-0.171	-0.171	0.000	0.000	0.000	0.000
215	A	230	PRO	0	-0.048	-0.041	12.564	0.029	0.029	0.000	0.000	0.000	0.000
216	A	231	TYR	0	0.053	0.031	15.458	0.032	0.032	0.000	0.000	0.000	0.000
217	A	232	PHE	0	0.007	0.009	16.857	0.002	0.002	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.838	0.916	13.480	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	234	LEU	0	0.026	0.029	19.889	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	235	THR	0	-0.015	-0.015	22.411	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	ARG	1	0.814	0.865	19.565	0.194	0.194	0.000	0.000	0.000	0.000
222	A	237	ASP	-1	-0.933	-0.968	23.545	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.003	-0.002	25.321	0.002	0.002	0.000	0.000	0.000	0.000
224	A	239	ALA	0	0.027	0.020	27.464	0.003	0.003	0.000	0.000	0.000	0.000
225	A	240	PRO	0	0.043	0.013	28.497	0.003	0.003	0.000	0.000	0.000	0.000
226	A	241	ARG	1	0.868	0.942	31.631	0.024	0.024	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.059	-0.025	31.349	0.006	0.006	0.000	0.000	0.000	0.000
228	A	243	GLY	0	-0.009	0.009	34.436	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	244	TYR	0	-0.043	-0.038	30.804	0.000	0.000	0.000	0.000	0.000	0.000
230	A	245	LEU	0	-0.001	0.005	28.671	0.003	0.003	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.933	0.973	24.218	0.111	0.111	0.000	0.000	0.000	0.000
232	A	247	PRO	0	0.020	0.029	22.585	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	248	ALA	0	0.030	0.023	21.644	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	249	VAL	0	-0.017	-0.010	15.697	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.008	-0.003	14.833	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	251	HIS	0	0.005	-0.010	10.509	-0.051	-0.051	0.000	0.000	0.000	0.000
237	A	252	SER	0	-0.012	-0.015	10.266	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.833	0.910	5.163	1.998	1.998	0.000	0.000	0.000	0.000
239	A	254	PHE	0	0.009	0.000	3.458	0.349	0.633	0.002	-0.037	-0.249	0.000
240	A	255	PHE	0	0.017	0.027	7.335	-0.086	-0.086	0.000	0.000	0.000	0.000
241	A	256	PRO	0	-0.021	0.002	9.530	0.131	0.131	0.000	0.000	0.000	0.000
242	A	257	GLY	0	0.048	0.019	10.701	0.084	0.084	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.017	-0.008	13.807	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	272	ALA	0	0.063	0.037	19.461	0.001	0.001	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.052	-0.030	20.414	0.020	0.020	0.000	0.000	0.000	0.000
246	A	274	LEU	0	-0.011	-0.008	21.643	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	275	LEU	0	0.049	0.021	24.310	0.001	0.001	0.000	0.000	0.000	0.000
248	A	276	THR	0	0.042	0.031	26.374	0.005	0.005	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.830	-0.876	25.696	-0.115	-0.115	0.000	0.000	0.000	0.000
250	A	278	THR	0	0.081	0.003	28.988	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	279	GLU	-1	-0.762	-0.889	30.213	-0.108	-0.108	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.833	0.906	30.361	0.054	0.054	0.000	0.000	0.000	0.000
253	A	281	MET	0	0.025	0.037	28.873	0.002	0.002	0.000	0.000	0.000	0.000
254	A	282	VAL	0	0.039	0.025	24.889	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	283	LYS	1	0.876	0.919	25.832	0.074	0.074	0.000	0.000	0.000	0.000
256	A	284	ASP	-1	-0.853	-0.886	28.012	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	285	LYS	1	0.834	0.890	23.325	0.117	0.117	0.000	0.000	0.000	0.000
258	A	286	ILE	0	0.028	0.038	21.389	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	287	ASN	0	-0.090	-0.041	22.603	0.004	0.004	0.000	0.000	0.000	0.000
260	A	310	VAL	0	-0.006	-0.023	16.855	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	311	ASP	-1	-0.818	-0.884	10.892	-0.554	-0.554	0.000	0.000	0.000	0.000
262	A	312	VAL	0	0.086	0.043	12.142	-0.081	-0.081	0.000	0.000	0.000	0.000
263	A	313	PRO	0	-0.019	-0.018	13.636	-0.056	-0.056	0.000	0.000	0.000	0.000
264	A	314	ILE	0	0.049	0.025	14.395	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	315	GLN	0	-0.040	-0.021	8.177	-0.310	-0.310	0.000	0.000	0.000	0.000
266	A	316	TRP	0	-0.007	-0.021	12.547	0.001	0.001	0.000	0.000	0.000	0.000
267	A	317	LEU	0	0.016	0.002	15.264	0.009	0.009	0.000	0.000	0.000	0.000
268	A	318	SER	0	-0.026	-0.024	13.106	0.028	0.028	0.000	0.000	0.000	0.000
269	A	319	PHE	0	0.000	0.004	9.814	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.014	-0.004	15.364	0.027	0.027	0.000	0.000	0.000	0.000
271	A	321	LEU	0	-0.011	0.018	19.058	0.040	0.040	0.000	0.000	0.000	0.000
272	A	322	GLU	-1	-0.817	-0.915	20.312	-0.335	-0.335	0.000	0.000	0.000	0.000
273	A	323	ASP	-1	-0.862	-0.934	22.332	-0.232	-0.232	0.000	0.000	0.000	0.000
274	A	324	ASP	-1	-0.790	-0.886	20.240	-0.354	-0.354	0.000	0.000	0.000	0.000
275	A	325	GLU	-1	-0.794	-0.886	21.391	-0.185	-0.185	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.824	-0.875	24.033	-0.160	-0.160	0.000	0.000	0.000	0.000
277	A	327	LEU	0	-0.031	-0.019	16.359	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	328	ALA	0	-0.001	-0.005	19.765	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	329	ARG	1	0.736	0.822	20.808	0.175	0.175	0.000	0.000	0.000	0.000
280	A	330	VAL	0	-0.001	0.001	19.672	0.013	0.013	0.000	0.000	0.000	0.000
281	A	331	LYS	1	0.813	0.914	13.953	0.505	0.505	0.000	0.000	0.000	0.000
282	A	332	LYS	1	0.868	0.952	19.068	0.192	0.192	0.000	0.000	0.000	0.000
283	A	340	MET	0	0.104	0.058	25.263	0.007	0.007	0.000	0.000	0.000	0.000
284	A	341	THR	0	-0.002	-0.036	22.157	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	342	GLY	0	0.013	0.010	23.607	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	343	GLU	-1	-0.796	-0.875	26.424	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	344	VAL	0	0.018	0.009	19.798	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	345	LYS	1	0.895	0.934	21.116	0.096	0.096	0.000	0.000	0.000	0.000
289	A	346	LYS	1	0.834	0.907	23.485	0.097	0.097	0.000	0.000	0.000	0.000
290	A	347	LEU	0	0.035	0.024	23.004	0.000	0.000	0.000	0.000	0.000	0.000
291	A	348	LEU	0	0.003	0.010	18.792	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	349	ILE	0	-0.001	-0.002	22.560	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	350	ASN	0	-0.003	0.010	25.424	0.006	0.006	0.000	0.000	0.000	0.000
294	A	351	THR	0	-0.003	-0.010	23.019	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	352	ILE	0	0.034	0.011	20.124	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	353	THR	0	-0.030	-0.020	24.048	0.010	0.010	0.000	0.000	0.000	0.000
297	A	354	ALA	0	-0.009	0.006	27.378	0.009	0.009	0.000	0.000	0.000	0.000
298	A	355	ILE	0	-0.009	0.012	22.136	0.006	0.006	0.000	0.000	0.000	0.000
299	A	356	THR	0	0.000	-0.015	25.251	0.011	0.011	0.000	0.000	0.000	0.000
300	A	357	LYS	1	0.867	0.934	27.621	0.118	0.118	0.000	0.000	0.000	0.000
301	A	358	THR	0	-0.036	-0.038	29.181	0.010	0.010	0.000	0.000	0.000	0.000
302	A	359	HIS	0	-0.052	-0.027	27.889	0.009	0.009	0.000	0.000	0.000	0.000
303	A	360	GLN	0	-0.042	-0.051	29.852	0.016	0.016	0.000	0.000	0.000	0.000
304	A	361	GLU	-1	-0.882	-0.926	32.783	-0.088	-0.088	0.000	0.000	0.000	0.000
305	A	362	LYS	1	0.909	0.952	29.850	0.171	0.171	0.000	0.000	0.000	0.000
306	A	363	ARG	1	0.797	0.866	31.181	0.112	0.112	0.000	0.000	0.000	0.000
307	A	364	LYS	1	0.758	0.878	34.426	0.095	0.095	0.000	0.000	0.000	0.000
308	A	365	LEU	0	-0.042	-0.019	37.664	0.006	0.006	0.000	0.000	0.000	0.000
309	A	366	VAL	0	-0.055	-0.011	34.254	0.001	0.001	0.000	0.000	0.000	0.000
310	A	367	THR	0	0.001	-0.010	37.693	0.004	0.004	0.000	0.000	0.000	0.000
311	A	368	ASP	-1	-0.831	-0.931	39.094	-0.073	-0.073	0.000	0.000	0.000	0.000
312	A	369	GLU	-1	-0.861	-0.938	40.757	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	370	ASP	-1	-0.849	-0.896	37.484	-0.093	-0.093	0.000	0.000	0.000	0.000
314	A	371	VAL	0	-0.010	-0.007	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	372	GLN	0	-0.015	0.012	37.394	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	373	LEU	0	-0.009	0.005	39.006	0.000	0.000	0.000	0.000	0.000	0.000
317	A	374	PHE	0	0.009	-0.023	32.673	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	375	THR	0	-0.048	-0.043	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.034	-0.002	36.453	0.004	0.004	0.000	0.000	0.000	0.000
320	A	377	THR	0	-0.031	-0.019	38.211	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	378	ARG	1	0.821	0.900	35.850	0.104	0.104	0.000	0.000	0.000	0.000
322	A	379	ILE	0	-0.003	-0.014	40.115	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	380	MET	0	0.009	0.027	34.344	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	381	GLY	0	0.092	0.040	36.421	0.000	0.000	0.000	0.000	0.000	0.000
325	A	382	PRO	0	-0.029	-0.026	35.392	0.006	0.006	0.000	0.000	0.000	0.000
326	A	383	ALA	0	0.001	0.024	38.445	0.006	0.006	0.000	0.000	0.000	0.000
327	A	384	LYS	1	0.947	0.981	40.305	0.096	0.096	0.000	0.000	0.000	0.000
328	A	385	LYS	1	0.887	0.955	43.142	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)