FMO DATABASE

FMODB ID: GN1M1

Calculation Name: 3EGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T0D1

Base Structure: X-ray

Registration Date: 2023-06-20

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3468642.620976
FMO2-HF: Nuclear repulsion	3366017.754288
FMO2-HF: Total energy	-102624.866688
FMO2-MP2: Total energy	-102924.077034

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:66:ARG)

Summations of interaction energy for fragment #1(A:66:ARG)

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.
-76.719	-70.229	5.691	-5.889	-6.291	-0.054

Interaction energy analysis for fragmet #1(A:66:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.974

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	68	ASN	0	-0.028	-0.010	2.654	5.439	9.438	0.093	-1.958	-2.133	0.002
4	A	69	VAL	0	0.001	0.013	4.460	5.836	5.956	-0.001	-0.017	-0.102	0.000
5	A	70	VAL	0	0.018	0.021	6.571	-2.198	-2.198	0.000	0.000	0.000	0.000
6	A	71	GLY	0	0.003	-0.007	8.800	1.332	1.332	0.000	0.000	0.000	0.000
7	A	72	LEU	0	-0.022	-0.007	12.026	0.346	0.346	0.000	0.000	0.000	0.000
8	A	73	ILE	0	0.003	-0.004	15.312	0.484	0.484	0.000	0.000	0.000	0.000
9	A	74	VAL	0	0.031	0.005	18.148	0.209	0.209	0.000	0.000	0.000	0.000
10	A	75	SER	0	-0.005	-0.012	21.480	0.102	0.102	0.000	0.000	0.000	0.000
11	A	76	ASP	-1	-0.818	-0.947	24.850	-9.492	-9.492	0.000	0.000	0.000	0.000
12	A	77	ILE	0	0.010	-0.008	22.199	0.110	0.110	0.000	0.000	0.000	0.000
13	A	78	GLU	-1	-0.943	-0.958	25.554	-9.518	-9.518	0.000	0.000	0.000	0.000
14	A	79	ASN	0	-0.063	-0.015	28.714	0.389	0.389	0.000	0.000	0.000	0.000
15	A	80	VAL	0	0.067	0.016	27.929	-0.346	-0.346	0.000	0.000	0.000	0.000
16	A	81	PHE	0	-0.024	-0.013	25.375	-0.220	-0.220	0.000	0.000	0.000	0.000
17	A	82	PHE	0	0.020	-0.014	23.610	-0.341	-0.341	0.000	0.000	0.000	0.000
18	A	83	ALA	0	0.043	0.044	23.095	-0.497	-0.497	0.000	0.000	0.000	0.000
19	A	84	GLU	-1	-0.816	-0.862	23.607	-9.976	-9.976	0.000	0.000	0.000	0.000
20	A	85	VAL	0	-0.032	-0.016	20.201	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	86	ALA	0	0.030	0.012	19.061	-0.587	-0.587	0.000	0.000	0.000	0.000
22	A	87	SER	0	-0.041	-0.007	18.607	-0.443	-0.443	0.000	0.000	0.000	0.000
23	A	88	GLY	0	0.018	0.005	19.513	-0.241	-0.241	0.000	0.000	0.000	0.000
24	A	89	VAL	0	-0.038	-0.013	14.243	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.866	-0.920	14.693	-14.991	-14.991	0.000	0.000	0.000	0.000
26	A	91	SER	0	0.005	0.009	15.444	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	92	GLU	-1	-0.807	-0.894	13.596	-15.528	-15.528	0.000	0.000	0.000	0.000
28	A	93	ALA	0	0.016	0.007	11.036	-0.528	-0.528	0.000	0.000	0.000	0.000
29	A	94	ARG	1	0.911	0.953	11.234	13.170	13.170	0.000	0.000	0.000	0.000
30	A	95	HIS	0	-0.127	-0.058	13.467	0.072	0.072	0.000	0.000	0.000	0.000
31	A	96	LYS	1	0.864	0.925	9.742	17.705	17.705	0.000	0.000	0.000	0.000
32	A	97	GLY	0	0.007	0.021	9.272	-1.242	-1.242	0.000	0.000	0.000	0.000
33	A	98	TYR	0	-0.089	-0.075	4.059	-3.187	-3.057	-0.001	-0.011	-0.118	0.000
34	A	99	SER	0	-0.031	-0.016	8.443	2.708	2.708	0.000	0.000	0.000	0.000
35	A	100	VAL	0	-0.018	-0.028	9.776	-1.135	-1.135	0.000	0.000	0.000	0.000
36	A	101	LEU	0	0.003	0.026	11.576	1.094	1.094	0.000	0.000	0.000	0.000
37	A	102	LEU	0	-0.013	-0.011	14.037	0.073	0.073	0.000	0.000	0.000	0.000
38	A	103	ALA	0	0.016	0.014	17.389	0.208	0.208	0.000	0.000	0.000	0.000
39	A	104	ASN	0	0.031	0.003	19.485	0.066	0.066	0.000	0.000	0.000	0.000
40	A	105	THR	0	0.017	0.008	22.235	0.250	0.250	0.000	0.000	0.000	0.000
41	A	106	ALA	0	-0.016	-0.009	24.693	0.271	0.271	0.000	0.000	0.000	0.000
42	A	107	GLU	-1	-0.752	-0.849	27.051	-10.223	-10.223	0.000	0.000	0.000	0.000
43	A	108	ASP	-1	-0.817	-0.895	27.504	-10.537	-10.537	0.000	0.000	0.000	0.000
44	A	109	ILE	0	-0.045	-0.033	24.679	-0.443	-0.443	0.000	0.000	0.000	0.000
45	A	110	VAL	0	-0.037	-0.021	24.920	-0.529	-0.529	0.000	0.000	0.000	0.000
46	A	111	ARG	1	0.975	0.982	24.438	10.705	10.705	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-0.791	-0.871	20.733	-13.837	-13.837	0.000	0.000	0.000	0.000
48	A	113	ARG	1	0.947	0.979	20.084	11.723	11.723	0.000	0.000	0.000	0.000
49	A	114	GLU	-1	-0.914	-0.961	20.065	-13.129	-13.129	0.000	0.000	0.000	0.000
50	A	115	ALA	0	-0.022	-0.008	18.210	-0.729	-0.729	0.000	0.000	0.000	0.000
51	A	116	VAL	0	-0.017	-0.001	15.520	-1.194	-1.194	0.000	0.000	0.000	0.000
52	A	117	GLY	0	0.016	0.009	14.875	-1.443	-1.443	0.000	0.000	0.000	0.000
53	A	118	GLN	0	0.006	0.008	15.247	-1.321	-1.321	0.000	0.000	0.000	0.000
54	A	119	PHE	0	-0.004	-0.019	12.207	-1.240	-1.240	0.000	0.000	0.000	0.000
55	A	120	PHE	0	0.031	0.009	9.416	-2.635	-2.635	0.000	0.000	0.000	0.000
56	A	121	GLU	-1	-0.986	-0.979	10.355	-23.063	-23.063	0.000	0.000	0.000	0.000
57	A	122	ARG	1	0.916	0.961	10.568	18.817	18.817	0.000	0.000	0.000	0.000
58	A	123	ARG	1	0.794	0.891	5.743	29.640	29.640	0.000	0.000	0.000	0.000
59	A	124	VAL	0	-0.004	0.017	5.884	-3.038	-3.038	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.741	-0.874	2.270	-67.462	-65.458	5.600	-3.874	-3.730	-0.056
61	A	126	GLY	0	0.047	0.011	4.821	0.804	0.873	-0.001	-0.007	-0.061	0.000
62	A	127	LEU	0	-0.059	-0.009	8.406	0.592	0.592	0.000	0.000	0.000	0.000
63	A	128	ILE	0	0.024	0.013	11.997	0.607	0.607	0.000	0.000	0.000	0.000
64	A	129	LEU	0	-0.014	-0.004	14.802	0.229	0.229	0.000	0.000	0.000	0.000
65	A	130	ALA	0	-0.035	-0.019	17.929	0.432	0.432	0.000	0.000	0.000	0.000
66	A	131	PRO	0	-0.020	-0.004	21.525	0.160	0.160	0.000	0.000	0.000	0.000
67	A	132	SER	0	0.054	0.023	23.206	0.385	0.385	0.000	0.000	0.000	0.000
68	A	133	GLU	-1	-0.910	-0.932	26.097	-9.375	-9.375	0.000	0.000	0.000	0.000
69	A	134	GLY	0	0.023	0.005	28.648	0.113	0.113	0.000	0.000	0.000	0.000
70	A	135	GLU	-1	-0.980	-0.983	27.041	-11.036	-11.036	0.000	0.000	0.000	0.000
71	A	136	HIS	1	0.852	0.908	22.404	12.258	12.258	0.000	0.000	0.000	0.000
72	A	137	ASP	-1	-0.764	-0.843	22.497	-13.148	-13.148	0.000	0.000	0.000	0.000
73	A	138	TYR	0	0.031	-0.012	19.721	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	139	LEU	0	-0.035	-0.015	17.427	-0.752	-0.752	0.000	0.000	0.000	0.000
75	A	140	ARG	1	0.744	0.840	17.942	12.048	12.048	0.000	0.000	0.000	0.000
76	A	141	THR	0	-0.045	-0.044	18.926	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	142	GLU	-1	-0.872	-0.912	17.800	-14.535	-14.535	0.000	0.000	0.000	0.000
78	A	143	LEU	0	-0.042	-0.015	13.546	-1.234	-1.234	0.000	0.000	0.000	0.000
79	A	144	PRO	0	-0.001	0.010	9.577	0.674	0.674	0.000	0.000	0.000	0.000
80	A	145	LYS	1	0.972	0.968	12.236	20.755	20.755	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.056	-0.035	7.813	1.754	1.754	0.000	0.000	0.000	0.000
82	A	147	PHE	0	0.009	0.011	8.463	-1.764	-1.764	0.000	0.000	0.000	0.000
83	A	148	PRO	0	0.027	0.038	7.967	2.623	2.623	0.000	0.000	0.000	0.000
84	A	149	ILE	0	0.054	-0.001	10.952	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	150	VAL	0	-0.042	-0.016	13.666	0.861	0.861	0.000	0.000	0.000	0.000
86	A	151	ALA	0	0.015	0.019	15.891	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	152	VAL	0	0.045	0.011	18.654	0.251	0.251	0.000	0.000	0.000	0.000
88	A	153	ASN	0	-0.032	-0.012	21.244	0.282	0.282	0.000	0.000	0.000	0.000
89	A	154	ARG	1	0.761	0.831	24.263	11.254	11.254	0.000	0.000	0.000	0.000
90	A	155	GLU	-1	-0.877	-0.949	23.473	-11.174	-11.174	0.000	0.000	0.000	0.000
91	A	156	LEU	0	0.035	0.000	19.067	0.263	0.263	0.000	0.000	0.000	0.000
92	A	157	ARG	1	0.858	0.945	23.095	10.973	10.973	0.000	0.000	0.000	0.000
93	A	158	ILE	0	0.060	0.031	19.839	0.204	0.204	0.000	0.000	0.000	0.000
94	A	159	PRO	0	0.004	-0.018	20.793	-0.343	-0.343	0.000	0.000	0.000	0.000
95	A	160	GLY	0	-0.007	-0.004	17.626	-0.556	-0.556	0.000	0.000	0.000	0.000
96	A	161	CYS	0	-0.032	0.015	16.376	-0.975	-0.975	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.043	0.023	16.504	0.803	0.803	0.000	0.000	0.000	0.000
98	A	163	ALA	0	-0.027	-0.016	18.136	0.023	0.023	0.000	0.000	0.000	0.000
99	A	164	VAL	0	0.018	0.028	18.785	0.227	0.227	0.000	0.000	0.000	0.000
100	A	165	LEU	0	-0.031	-0.017	21.613	0.142	0.142	0.000	0.000	0.000	0.000
101	A	166	SER	0	0.038	0.004	25.262	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	167	GLU	-1	-0.776	-0.871	28.427	-8.739	-8.739	0.000	0.000	0.000	0.000
103	A	168	ASN	0	-0.025	-0.023	29.944	0.401	0.401	0.000	0.000	0.000	0.000
104	A	169	VAL	0	0.023	0.008	33.469	0.227	0.227	0.000	0.000	0.000	0.000
105	A	170	ARG	1	0.930	0.948	33.849	8.616	8.616	0.000	0.000	0.000	0.000
106	A	171	GLY	0	0.050	0.049	35.725	0.216	0.216	0.000	0.000	0.000	0.000
107	A	172	ALA	0	0.026	0.004	36.991	0.165	0.165	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.816	0.903	39.214	7.005	7.005	0.000	0.000	0.000	0.000
109	A	174	THR	0	-0.003	-0.009	39.726	0.187	0.187	0.000	0.000	0.000	0.000
110	A	175	ALA	0	-0.001	0.001	40.638	0.157	0.157	0.000	0.000	0.000	0.000
111	A	176	VAL	0	0.002	-0.018	42.585	0.152	0.152	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.805	-0.898	44.624	-6.562	-6.562	0.000	0.000	0.000	0.000
113	A	178	TYR	0	0.006	0.006	45.528	0.173	0.173	0.000	0.000	0.000	0.000
114	A	179	LEU	0	-0.017	-0.009	46.369	0.129	0.129	0.000	0.000	0.000	0.000
115	A	180	ILE	0	0.005	0.003	48.709	0.125	0.125	0.000	0.000	0.000	0.000
116	A	181	ALA	0	-0.029	-0.012	50.392	0.129	0.129	0.000	0.000	0.000	0.000
117	A	182	ARG	1	0.776	0.856	49.960	5.965	5.965	0.000	0.000	0.000	0.000
118	A	183	GLY	0	0.007	0.017	53.371	0.098	0.098	0.000	0.000	0.000	0.000
119	A	184	HIS	0	-0.072	-0.018	51.682	0.106	0.106	0.000	0.000	0.000	0.000
120	A	185	THR	0	0.040	-0.002	53.625	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	186	ARG	1	0.903	0.960	54.174	5.268	5.268	0.000	0.000	0.000	0.000
122	A	187	ILE	0	0.007	0.015	47.923	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	188	GLY	0	0.046	0.009	48.332	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	189	ALA	0	-0.067	-0.019	42.898	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	190	ILE	0	0.007	0.019	42.134	0.033	0.033	0.000	0.000	0.000	0.000
126	A	191	VAL	0	-0.021	-0.027	38.102	-0.151	-0.151	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.080	0.040	36.075	0.106	0.106	0.000	0.000	0.000	0.000
128	A	193	SER	0	-0.005	-0.037	34.280	0.237	0.237	0.000	0.000	0.000	0.000
129	A	194	ALA	0	0.009	-0.008	35.533	-0.151	-0.151	0.000	0.000	0.000	0.000
130	A	195	GLY	0	0.041	0.039	34.637	0.023	0.023	0.000	0.000	0.000	0.000
131	A	196	LEU	0	0.009	0.014	29.611	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	197	MET	0	0.005	0.019	27.905	0.151	0.151	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.041	0.018	29.437	0.255	0.255	0.000	0.000	0.000	0.000
134	A	199	SER	0	0.009	-0.009	32.105	0.206	0.206	0.000	0.000	0.000	0.000
135	A	200	ARG	1	0.903	0.955	31.561	9.427	9.427	0.000	0.000	0.000	0.000
136	A	201	GLU	-1	-0.842	-0.895	31.467	-9.364	-9.364	0.000	0.000	0.000	0.000
137	A	202	ARG	1	0.801	0.880	31.113	9.144	9.144	0.000	0.000	0.000	0.000
138	A	203	LEU	0	0.026	0.024	37.183	0.228	0.228	0.000	0.000	0.000	0.000
139	A	204	LYS	1	0.956	0.971	37.086	8.293	8.293	0.000	0.000	0.000	0.000
140	A	205	GLY	0	0.000	-0.001	39.181	0.137	0.137	0.000	0.000	0.000	0.000
141	A	206	PHE	0	0.060	0.025	40.400	0.123	0.123	0.000	0.000	0.000	0.000
142	A	207	ARG	1	0.889	0.937	43.267	7.001	7.001	0.000	0.000	0.000	0.000
143	A	208	ALA	0	-0.045	-0.018	42.778	0.151	0.151	0.000	0.000	0.000	0.000
144	A	209	ALA	0	0.021	0.014	44.581	0.101	0.101	0.000	0.000	0.000	0.000
145	A	210	MET	0	-0.006	0.009	46.131	0.125	0.125	0.000	0.000	0.000	0.000
146	A	211	SER	0	-0.013	-0.006	47.992	0.122	0.122	0.000	0.000	0.000	0.000
147	A	212	ALA	0	-0.080	-0.033	47.780	0.120	0.120	0.000	0.000	0.000	0.000
148	A	213	ALA	0	-0.001	0.012	49.795	0.088	0.088	0.000	0.000	0.000	0.000
149	A	214	GLY	0	-0.016	-0.001	52.277	0.121	0.121	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.033	-0.013	52.097	0.125	0.125	0.000	0.000	0.000	0.000
151	A	216	PRO	0	-0.008	-0.003	52.314	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	217	VAL	0	-0.001	-0.015	48.433	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	218	ARG	1	0.863	0.948	51.774	5.417	5.417	0.000	0.000	0.000	0.000
154	A	219	GLN	0	0.084	0.032	46.575	-0.165	-0.165	0.000	0.000	0.000	0.000
155	A	220	GLU	-1	-0.864	-0.932	49.243	-5.873	-5.873	0.000	0.000	0.000	0.000
156	A	221	TRP	0	0.000	-0.022	50.155	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	222	ILE	0	-0.079	-0.036	44.284	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	223	ALA	0	0.001	0.006	44.821	0.067	0.067	0.000	0.000	0.000	0.000
159	A	224	ALA	0	-0.020	-0.007	40.001	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	225	GLY	0	0.010	-0.006	38.956	0.123	0.123	0.000	0.000	0.000	0.000
161	A	226	GLY	0	-0.052	-0.023	38.273	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	227	VAL	0	0.012	0.005	35.272	0.134	0.134	0.000	0.000	0.000	0.000
163	A	228	ARG	1	0.871	0.926	38.354	6.906	6.906	0.000	0.000	0.000	0.000
164	A	229	ALA	0	-0.039	-0.015	40.955	0.126	0.126	0.000	0.000	0.000	0.000
165	A	230	ASP	-1	-0.804	-0.896	36.197	-8.100	-8.100	0.000	0.000	0.000	0.000
166	A	231	ASN	0	-0.012	-0.011	38.319	-0.215	-0.215	0.000	0.000	0.000	0.000
167	A	232	GLY	0	0.034	0.018	39.991	0.024	0.024	0.000	0.000	0.000	0.000
168	A	233	ARG	1	0.887	0.951	42.348	6.568	6.568	0.000	0.000	0.000	0.000
169	A	234	ASP	-1	-0.794	-0.886	45.293	-6.491	-6.491	0.000	0.000	0.000	0.000
170	A	235	GLY	0	0.025	0.011	45.202	0.113	0.113	0.000	0.000	0.000	0.000
171	A	236	ALA	0	0.040	0.011	46.026	0.110	0.110	0.000	0.000	0.000	0.000
172	A	237	ILE	0	0.022	0.003	47.603	0.128	0.128	0.000	0.000	0.000	0.000
173	A	238	LYS	1	0.926	0.971	49.294	6.264	6.264	0.000	0.000	0.000	0.000
174	A	239	VAL	0	-0.033	-0.019	48.187	0.102	0.102	0.000	0.000	0.000	0.000
175	A	240	LEU	0	-0.033	-0.019	49.903	0.103	0.103	0.000	0.000	0.000	0.000
176	A	241	THR	0	-0.064	-0.038	53.028	0.114	0.114	0.000	0.000	0.000	0.000
177	A	242	GLY	0	-0.025	-0.010	55.136	0.067	0.067	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.019	0.008	56.571	0.077	0.077	0.000	0.000	0.000	0.000
179	A	244	ASP	-1	-0.883	-0.935	57.178	-5.264	-5.264	0.000	0.000	0.000	0.000
180	A	245	ARG	1	0.860	0.952	54.835	5.401	5.401	0.000	0.000	0.000	0.000
181	A	246	PRO	0	0.005	-0.003	50.878	0.091	0.091	0.000	0.000	0.000	0.000
182	A	247	THR	0	-0.036	-0.036	53.534	0.051	0.051	0.000	0.000	0.000	0.000
183	A	248	ALA	0	0.021	0.029	49.236	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	249	LEU	0	0.008	0.004	45.831	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	250	LEU	0	0.001	0.008	39.872	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	251	THR	0	-0.021	-0.045	40.657	0.032	0.032	0.000	0.000	0.000	0.000
187	A	252	SER	0	0.019	-0.015	35.849	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	253	SER	0	-0.029	-0.003	34.099	-0.275	-0.275	0.000	0.000	0.000	0.000
189	A	254	HIS	0	0.003	-0.013	31.771	0.191	0.191	0.000	0.000	0.000	0.000
190	A	255	ARG	1	0.961	1.001	32.089	8.962	8.962	0.000	0.000	0.000	0.000
191	A	256	ILE	0	-0.003	-0.003	36.787	0.148	0.148	0.000	0.000	0.000	0.000
192	A	257	THR	0	-0.031	-0.009	39.299	0.237	0.237	0.000	0.000	0.000	0.000
193	A	258	GLU	-1	-0.881	-0.935	37.959	-7.654	-7.654	0.000	0.000	0.000	0.000
194	A	259	GLY	0	0.009	0.013	41.500	0.183	0.183	0.000	0.000	0.000	0.000
195	A	260	ALA	0	0.008	-0.018	43.410	0.193	0.193	0.000	0.000	0.000	0.000
196	A	261	MET	0	-0.006	0.003	44.934	0.183	0.183	0.000	0.000	0.000	0.000
197	A	262	GLN	0	0.009	-0.008	42.762	0.125	0.125	0.000	0.000	0.000	0.000
198	A	263	ALA	0	-0.013	-0.017	47.454	0.132	0.132	0.000	0.000	0.000	0.000
199	A	264	LEU	0	-0.010	0.005	49.238	0.132	0.132	0.000	0.000	0.000	0.000
200	A	265	ASN	0	-0.008	-0.007	50.610	0.102	0.102	0.000	0.000	0.000	0.000
201	A	266	VAL	0	-0.016	0.008	50.690	0.071	0.071	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.057	-0.030	53.006	0.094	0.094	0.000	0.000	0.000	0.000
203	A	268	GLY	0	-0.011	0.015	55.455	0.108	0.108	0.000	0.000	0.000	0.000
204	A	269	LEU	0	-0.085	-0.042	53.823	0.071	0.071	0.000	0.000	0.000	0.000
205	A	270	ARG	1	0.849	0.868	54.611	5.106	5.106	0.000	0.000	0.000	0.000
206	A	271	TYR	0	-0.019	-0.039	47.149	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	272	GLY	0	0.033	0.013	51.913	0.060	0.060	0.000	0.000	0.000	0.000
208	A	273	PRO	0	-0.037	-0.024	53.296	0.011	0.011	0.000	0.000	0.000	0.000
209	A	274	ASP	-1	-0.823	-0.851	55.667	-5.224	-5.224	0.000	0.000	0.000	0.000
210	A	275	VAL	0	0.006	-0.011	49.911	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	276	GLU	-1	-0.749	-0.814	49.659	-5.896	-5.896	0.000	0.000	0.000	0.000
212	A	277	ILE	0	0.004	-0.022	43.784	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	278	VAL	0	-0.007	0.020	42.653	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	279	SER	0	0.052	0.035	38.110	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	280	PHE	0	-0.038	-0.018	33.664	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	281	ASP	-1	-0.811	-0.884	32.288	-8.928	-8.928	0.000	0.000	0.000	0.000
217	A	282	ASN	0	-0.016	-0.028	33.818	0.355	0.355	0.000	0.000	0.000	0.000
218	A	283	LEU	0	0.034	0.018	34.219	-0.151	-0.151	0.000	0.000	0.000	0.000
219	A	284	PRO	0	0.035	0.000	35.865	0.183	0.183	0.000	0.000	0.000	0.000
220	A	285	TRP	0	0.054	0.021	38.390	0.203	0.203	0.000	0.000	0.000	0.000
221	A	286	MET	0	-0.009	0.013	38.406	0.130	0.130	0.000	0.000	0.000	0.000
222	A	287	ALA	0	-0.005	0.005	42.151	0.151	0.151	0.000	0.000	0.000	0.000
223	A	288	PHE	0	-0.054	-0.031	42.015	0.092	0.092	0.000	0.000	0.000	0.000
224	A	289	LEU	0	-0.048	-0.010	45.245	0.116	0.116	0.000	0.000	0.000	0.000
225	A	290	ASP	-1	-0.917	-0.922	48.098	-5.629	-5.629	0.000	0.000	0.000	0.000
226	A	291	PRO	0	-0.004	-0.023	50.003	0.069	0.069	0.000	0.000	0.000	0.000
227	A	292	PRO	0	0.044	0.022	45.656	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	293	LEU	0	-0.032	-0.008	42.042	0.006	0.006	0.000	0.000	0.000	0.000
229	A	294	PRO	0	-0.021	-0.007	42.662	-0.170	-0.170	0.000	0.000	0.000	0.000
230	A	295	VAL	0	-0.001	-0.006	37.704	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	296	VAL	0	-0.029	-0.018	34.801	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	297	GLU	-1	-0.846	-0.898	32.219	-8.603	-8.603	0.000	0.000	0.000	0.000
233	A	298	GLN	0	0.017	-0.006	29.079	-0.224	-0.224	0.000	0.000	0.000	0.000
234	A	299	PRO	0	0.031	0.024	26.648	0.024	0.024	0.000	0.000	0.000	0.000
235	A	300	THR	0	-0.021	-0.048	25.387	-0.470	-0.470	0.000	0.000	0.000	0.000
236	A	301	ARG	1	0.923	0.933	22.958	9.584	9.584	0.000	0.000	0.000	0.000
237	A	302	ARG	1	0.826	0.898	21.513	11.130	11.130	0.000	0.000	0.000	0.000
238	A	303	ILE	0	0.022	0.003	21.233	-0.391	-0.391	0.000	0.000	0.000	0.000
239	A	304	GLY	0	0.032	0.013	18.824	-0.531	-0.531	0.000	0.000	0.000	0.000
240	A	305	GLN	0	-0.004	-0.015	17.013	-0.425	-0.425	0.000	0.000	0.000	0.000
241	A	306	GLU	-1	-0.765	-0.879	16.296	-13.880	-13.880	0.000	0.000	0.000	0.000
242	A	307	ALA	0	-0.015	0.009	16.504	-0.515	-0.515	0.000	0.000	0.000	0.000
243	A	308	MET	0	0.016	-0.001	10.920	-1.319	-1.319	0.000	0.000	0.000	0.000
244	A	309	ARG	1	0.790	0.896	11.891	12.812	12.812	0.000	0.000	0.000	0.000
245	A	310	MET	0	-0.014	0.022	12.747	-0.637	-0.637	0.000	0.000	0.000	0.000
246	A	311	LEU	0	0.005	-0.007	9.384	-0.734	-0.734	0.000	0.000	0.000	0.000
247	A	312	ILE	0	0.020	0.017	7.887	-1.549	-1.549	0.000	0.000	0.000	0.000
248	A	313	HIS	0	-0.048	-0.021	8.396	-0.637	-0.637	0.000	0.000	0.000	0.000
249	A	314	MET	0	-0.076	-0.025	10.455	-0.353	-0.353	0.000	0.000	0.000	0.000
250	A	315	ILE	0	-0.030	0.002	4.058	-1.539	-1.371	0.001	-0.022	-0.147	0.000
251	A	316	GLU	-1	-0.900	-0.929	5.693	-28.941	-28.941	0.000	0.000	0.000	0.000
252	A	317	GLY	0	-0.020	0.000	7.214	0.388	0.388	0.000	0.000	0.000	0.000
253	A	318	THR	0	-0.034	-0.017	10.547	1.870	1.870	0.000	0.000	0.000	0.000
254	A	319	GLY	0	-0.020	-0.015	12.829	1.556	1.556	0.000	0.000	0.000	0.000
255	A	320	ASN	0	-0.037	-0.017	13.753	-1.715	-1.715	0.000	0.000	0.000	0.000
256	A	321	ALA	0	0.045	0.014	15.845	0.340	0.340	0.000	0.000	0.000	0.000
257	A	322	THR	0	-0.052	-0.050	16.946	0.658	0.658	0.000	0.000	0.000	0.000
258	A	323	GLU	-1	-0.801	-0.884	20.269	-11.250	-11.250	0.000	0.000	0.000	0.000
259	A	324	MET	0	-0.037	-0.014	20.280	0.197	0.197	0.000	0.000	0.000	0.000
260	A	325	ARG	1	0.741	0.835	23.541	10.303	10.303	0.000	0.000	0.000	0.000
261	A	326	LEU	0	-0.011	-0.018	23.092	0.138	0.138	0.000	0.000	0.000	0.000
262	A	327	GLN	0	-0.009	-0.002	27.174	0.053	0.053	0.000	0.000	0.000	0.000
263	A	328	THR	0	-0.080	-0.043	30.136	-0.122	-0.122	0.000	0.000	0.000	0.000
264	A	329	ARG	1	0.873	0.921	32.499	8.124	8.124	0.000	0.000	0.000	0.000
265	A	330	PHE	0	0.014	0.005	35.543	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	331	VAL	0	-0.026	-0.011	37.368	0.067	0.067	0.000	0.000	0.000	0.000
267	A	332	THR	0	0.035	0.011	40.283	0.000	0.000	0.000	0.000	0.000	0.000
268	A	333	HIS	0	-0.016	0.009	39.996	0.156	0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ARG)