FMO DATABASE

FMODB ID: 82L1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3475044.078168
FMO2-HF: Nuclear repulsion	3372418.467553
FMO2-HF: Total energy	-102625.610616
FMO2-MP2: Total energy	-102924.915701

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.
-81.766	-79.792	11.467	-6.584	-6.857	-0.065

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 : 0.952 / 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	68	ASN	0	-0.033	-0.015	3.006	7.752	10.847	0.060	-1.439	-1.716	0.002
4	A	69	VAL	0	-0.014	0.004	4.861	5.948	6.063	-0.001	-0.009	-0.105	0.000
5	A	70	VAL	0	0.015	0.014	6.383	-2.477	-2.477	0.000	0.000	0.000	0.000
6	A	71	GLY	0	0.020	0.002	8.943	1.313	1.313	0.000	0.000	0.000	0.000
7	A	72	LEU	0	-0.030	-0.007	12.196	0.372	0.372	0.000	0.000	0.000	0.000
8	A	73	ILE	0	0.007	-0.005	15.302	0.527	0.527	0.000	0.000	0.000	0.000
9	A	74	VAL	0	0.015	0.001	18.331	0.230	0.230	0.000	0.000	0.000	0.000
10	A	75	SER	0	-0.010	-0.011	21.715	0.047	0.047	0.000	0.000	0.000	0.000
11	A	76	ASP	-1	-0.748	-0.887	25.067	-9.433	-9.433	0.000	0.000	0.000	0.000
12	A	77	ILE	0	-0.007	-0.018	22.474	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	78	GLU	-1	-0.860	-0.916	25.894	-10.004	-10.004	0.000	0.000	0.000	0.000
14	A	79	ASN	0	-0.070	-0.029	28.199	0.455	0.455	0.000	0.000	0.000	0.000
15	A	80	VAL	0	0.054	0.022	28.015	-0.318	-0.318	0.000	0.000	0.000	0.000
16	A	81	PHE	0	-0.009	0.001	25.037	-0.251	-0.251	0.000	0.000	0.000	0.000
17	A	82	PHE	0	0.035	-0.009	23.441	-0.379	-0.379	0.000	0.000	0.000	0.000
18	A	83	ALA	0	0.041	0.039	23.203	-0.523	-0.523	0.000	0.000	0.000	0.000
19	A	84	GLU	-1	-0.816	-0.866	23.768	-10.092	-10.092	0.000	0.000	0.000	0.000
20	A	85	VAL	0	-0.029	-0.016	20.228	-0.287	-0.287	0.000	0.000	0.000	0.000
21	A	86	ALA	0	0.020	0.006	19.240	-0.593	-0.593	0.000	0.000	0.000	0.000
22	A	87	SER	0	-0.038	-0.010	18.978	-0.377	-0.377	0.000	0.000	0.000	0.000
23	A	88	GLY	0	0.003	-0.011	20.037	-0.169	-0.169	0.000	0.000	0.000	0.000
24	A	89	VAL	0	-0.057	-0.015	14.319	-0.342	-0.342	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.847	-0.908	15.006	-15.070	-15.070	0.000	0.000	0.000	0.000
26	A	91	SER	0	0.009	0.011	15.697	-0.415	-0.415	0.000	0.000	0.000	0.000
27	A	92	GLU	-1	-0.764	-0.859	13.855	-15.712	-15.712	0.000	0.000	0.000	0.000
28	A	93	ALA	0	0.006	0.004	11.372	-0.642	-0.642	0.000	0.000	0.000	0.000
29	A	94	ARG	1	0.891	0.931	11.705	13.149	13.149	0.000	0.000	0.000	0.000
30	A	95	HIS	0	-0.113	-0.063	14.256	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	96	LYS	1	0.847	0.916	10.005	17.746	17.746	0.000	0.000	0.000	0.000
32	A	97	GLY	0	0.011	0.024	9.905	-1.212	-1.212	0.000	0.000	0.000	0.000
33	A	98	TYR	0	-0.078	-0.056	4.062	-2.743	-2.614	-0.001	-0.010	-0.118	0.000
34	A	99	SER	0	-0.018	-0.016	8.728	2.737	2.737	0.000	0.000	0.000	0.000
35	A	100	VAL	0	-0.030	-0.034	9.832	-1.237	-1.237	0.000	0.000	0.000	0.000
36	A	101	LEU	0	-0.014	0.013	11.741	1.168	1.168	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.000	-0.004	14.133	0.042	0.042	0.000	0.000	0.000	0.000
38	A	103	ALA	0	-0.006	-0.001	17.417	0.255	0.255	0.000	0.000	0.000	0.000
39	A	104	ASN	0	0.009	-0.001	19.750	0.018	0.018	0.000	0.000	0.000	0.000
40	A	105	THR	0	0.002	-0.002	22.481	0.242	0.242	0.000	0.000	0.000	0.000
41	A	106	ALA	0	-0.007	-0.008	24.904	0.309	0.309	0.000	0.000	0.000	0.000
42	A	107	GLU	-1	-0.765	-0.859	27.447	-10.361	-10.361	0.000	0.000	0.000	0.000
43	A	108	ASP	-1	-0.797	-0.879	27.726	-10.834	-10.834	0.000	0.000	0.000	0.000
44	A	109	ILE	0	-0.018	-0.019	24.617	-0.473	-0.473	0.000	0.000	0.000	0.000
45	A	110	VAL	0	-0.058	-0.031	24.961	-0.487	-0.487	0.000	0.000	0.000	0.000
46	A	111	ARG	1	0.951	0.957	24.104	10.617	10.617	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-0.771	-0.841	20.686	-13.896	-13.896	0.000	0.000	0.000	0.000
48	A	113	ARG	1	0.956	0.992	19.956	11.893	11.893	0.000	0.000	0.000	0.000
49	A	114	GLU	-1	-0.914	-0.957	19.638	-13.300	-13.300	0.000	0.000	0.000	0.000
50	A	115	ALA	0	-0.027	-0.012	18.226	-0.731	-0.731	0.000	0.000	0.000	0.000
51	A	116	VAL	0	-0.017	-0.011	15.474	-1.163	-1.163	0.000	0.000	0.000	0.000
52	A	117	GLY	0	0.003	0.005	14.681	-1.450	-1.450	0.000	0.000	0.000	0.000
53	A	118	GLN	0	0.042	0.020	15.190	-1.411	-1.411	0.000	0.000	0.000	0.000
54	A	119	PHE	0	-0.005	-0.013	11.851	-1.228	-1.228	0.000	0.000	0.000	0.000
55	A	120	PHE	0	0.052	0.032	9.520	-2.511	-2.511	0.000	0.000	0.000	0.000
56	A	121	GLU	-1	-0.977	-0.980	10.681	-22.722	-22.722	0.000	0.000	0.000	0.000
57	A	122	ARG	1	0.875	0.929	10.818	18.075	18.075	0.000	0.000	0.000	0.000
58	A	123	ARG	1	0.786	0.895	6.025	29.229	29.229	0.000	0.000	0.000	0.000
59	A	124	VAL	0	-0.002	0.012	5.840	-3.860	-3.860	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.729	-0.845	2.064	-71.306	-73.014	11.405	-5.061	-4.636	-0.067
61	A	126	GLY	0	0.047	0.013	4.535	0.902	1.012	-0.001	-0.023	-0.086	0.000
62	A	127	LEU	0	-0.060	-0.017	8.247	0.945	0.945	0.000	0.000	0.000	0.000
63	A	128	ILE	0	0.019	0.006	11.922	0.476	0.476	0.000	0.000	0.000	0.000
64	A	129	LEU	0	-0.004	0.005	14.771	0.266	0.266	0.000	0.000	0.000	0.000
65	A	130	ALA	0	0.002	0.003	18.162	0.363	0.363	0.000	0.000	0.000	0.000
66	A	131	PRO	0	-0.032	-0.007	21.519	0.122	0.122	0.000	0.000	0.000	0.000
67	A	132	SER	0	0.060	0.015	23.181	0.572	0.572	0.000	0.000	0.000	0.000
68	A	133	GLU	-1	-0.847	-0.905	26.069	-9.276	-9.276	0.000	0.000	0.000	0.000
69	A	134	GLY	0	0.015	0.006	28.665	0.119	0.119	0.000	0.000	0.000	0.000
70	A	135	GLU	-1	-0.976	-0.980	26.756	-11.187	-11.187	0.000	0.000	0.000	0.000
71	A	136	HIS	1	0.828	0.889	22.140	12.347	12.347	0.000	0.000	0.000	0.000
72	A	137	ASP	-1	-0.758	-0.839	22.171	-13.419	-13.419	0.000	0.000	0.000	0.000
73	A	138	TYR	0	0.039	-0.003	19.508	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	139	LEU	0	-0.029	-0.011	17.116	-0.751	-0.751	0.000	0.000	0.000	0.000
75	A	140	ARG	1	0.742	0.831	17.466	12.240	12.240	0.000	0.000	0.000	0.000
76	A	141	THR	0	-0.057	-0.046	18.865	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	142	GLU	-1	-0.857	-0.915	17.749	-14.735	-14.735	0.000	0.000	0.000	0.000
78	A	143	LEU	0	-0.048	-0.012	13.560	-1.203	-1.203	0.000	0.000	0.000	0.000
79	A	144	PRO	0	0.021	0.016	9.532	0.724	0.724	0.000	0.000	0.000	0.000
80	A	145	LYS	1	0.955	0.964	11.918	20.236	20.236	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.057	-0.037	7.564	1.619	1.619	0.000	0.000	0.000	0.000
82	A	147	PHE	0	0.028	0.028	8.145	-2.653	-2.653	0.000	0.000	0.000	0.000
83	A	148	PRO	0	0.011	0.027	7.703	3.005	3.005	0.000	0.000	0.000	0.000
84	A	149	ILE	0	0.056	0.006	10.569	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	150	VAL	0	-0.024	-0.006	13.336	0.787	0.787	0.000	0.000	0.000	0.000
86	A	151	ALA	0	0.002	0.006	15.661	0.023	0.023	0.000	0.000	0.000	0.000
87	A	152	VAL	0	0.025	0.003	18.485	0.218	0.218	0.000	0.000	0.000	0.000
88	A	153	ASN	0	-0.034	-0.019	21.122	0.380	0.380	0.000	0.000	0.000	0.000
89	A	154	ARG	1	0.721	0.807	24.195	11.424	11.424	0.000	0.000	0.000	0.000
90	A	155	GLU	-1	-0.766	-0.908	23.634	-10.935	-10.935	0.000	0.000	0.000	0.000
91	A	156	LEU	0	0.030	0.008	18.938	0.116	0.116	0.000	0.000	0.000	0.000
92	A	157	ARG	1	0.855	0.919	23.019	10.855	10.855	0.000	0.000	0.000	0.000
93	A	158	ILE	0	0.056	0.053	19.454	0.299	0.299	0.000	0.000	0.000	0.000
94	A	159	PRO	0	-0.012	-0.024	20.506	-0.439	-0.439	0.000	0.000	0.000	0.000
95	A	160	GLY	0	-0.010	-0.001	17.177	-0.618	-0.618	0.000	0.000	0.000	0.000
96	A	161	CYS	0	-0.025	0.018	16.220	-1.089	-1.089	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.045	0.018	16.136	0.800	0.800	0.000	0.000	0.000	0.000
98	A	163	ALA	0	-0.048	-0.026	17.679	0.087	0.087	0.000	0.000	0.000	0.000
99	A	164	VAL	0	-0.004	0.018	18.506	0.263	0.263	0.000	0.000	0.000	0.000
100	A	165	LEU	0	-0.027	-0.014	21.372	0.201	0.201	0.000	0.000	0.000	0.000
101	A	166	SER	0	0.041	0.006	25.049	0.000	0.000	0.000	0.000	0.000	0.000
102	A	167	GLU	-1	-0.763	-0.843	28.343	-8.795	-8.795	0.000	0.000	0.000	0.000
103	A	168	ASN	0	-0.013	-0.028	29.763	0.428	0.428	0.000	0.000	0.000	0.000
104	A	169	VAL	0	0.012	0.010	33.278	0.232	0.232	0.000	0.000	0.000	0.000
105	A	170	ARG	1	0.943	0.960	33.619	8.721	8.721	0.000	0.000	0.000	0.000
106	A	171	GLY	0	0.033	0.032	35.486	0.217	0.217	0.000	0.000	0.000	0.000
107	A	172	ALA	0	0.011	-0.003	36.668	0.177	0.177	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.779	0.878	38.891	7.073	7.073	0.000	0.000	0.000	0.000
109	A	174	THR	0	0.004	-0.011	39.466	0.192	0.192	0.000	0.000	0.000	0.000
110	A	175	ALA	0	0.003	0.003	40.428	0.170	0.170	0.000	0.000	0.000	0.000
111	A	176	VAL	0	0.007	-0.001	42.360	0.151	0.151	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.790	-0.882	44.227	-6.628	-6.628	0.000	0.000	0.000	0.000
113	A	178	TYR	0	0.002	0.005	45.347	0.167	0.167	0.000	0.000	0.000	0.000
114	A	179	LEU	0	-0.006	-0.007	46.335	0.132	0.132	0.000	0.000	0.000	0.000
115	A	180	ILE	0	0.011	-0.004	48.441	0.126	0.126	0.000	0.000	0.000	0.000
116	A	181	ALA	0	-0.032	-0.011	50.093	0.132	0.132	0.000	0.000	0.000	0.000
117	A	182	ARG	1	0.763	0.853	49.646	6.036	6.036	0.000	0.000	0.000	0.000
118	A	183	GLY	0	0.013	0.016	53.289	0.101	0.101	0.000	0.000	0.000	0.000
119	A	184	HIS	0	-0.069	-0.021	51.705	0.104	0.104	0.000	0.000	0.000	0.000
120	A	185	THR	0	0.034	-0.005	53.545	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	186	ARG	1	0.881	0.947	53.815	5.321	5.321	0.000	0.000	0.000	0.000
122	A	187	ILE	0	0.012	0.012	47.894	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	188	GLY	0	0.035	0.008	48.288	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	189	ALA	0	-0.059	-0.024	42.879	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	190	ILE	0	0.005	0.014	41.523	0.033	0.033	0.000	0.000	0.000	0.000
126	A	191	VAL	0	-0.033	-0.016	37.634	-0.151	-0.151	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.086	0.041	35.364	0.095	0.095	0.000	0.000	0.000	0.000
128	A	193	SER	0	-0.012	-0.036	34.422	0.310	0.310	0.000	0.000	0.000	0.000
129	A	194	ALA	0	0.016	0.001	35.444	-0.143	-0.143	0.000	0.000	0.000	0.000
130	A	195	GLY	0	0.015	0.029	34.131	0.049	0.049	0.000	0.000	0.000	0.000
131	A	196	LEU	0	0.014	0.005	29.223	-0.223	-0.223	0.000	0.000	0.000	0.000
132	A	197	MET	0	-0.021	0.021	27.618	0.157	0.157	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.036	0.017	29.259	0.251	0.251	0.000	0.000	0.000	0.000
134	A	199	SER	0	0.007	-0.015	31.874	0.223	0.223	0.000	0.000	0.000	0.000
135	A	200	ARG	1	0.826	0.913	30.829	9.777	9.777	0.000	0.000	0.000	0.000
136	A	201	GLU	-1	-0.828	-0.894	31.181	-9.504	-9.504	0.000	0.000	0.000	0.000
137	A	202	ARG	1	0.791	0.876	30.922	9.265	9.265	0.000	0.000	0.000	0.000
138	A	203	LEU	0	0.037	0.023	36.950	0.231	0.231	0.000	0.000	0.000	0.000
139	A	204	LYS	1	0.943	0.975	36.869	8.363	8.363	0.000	0.000	0.000	0.000
140	A	205	GLY	0	0.017	0.003	38.755	0.142	0.142	0.000	0.000	0.000	0.000
141	A	206	PHE	0	0.050	0.018	40.008	0.123	0.123	0.000	0.000	0.000	0.000
142	A	207	ARG	1	0.881	0.927	42.966	7.065	7.065	0.000	0.000	0.000	0.000
143	A	208	ALA	0	-0.045	-0.018	42.292	0.144	0.144	0.000	0.000	0.000	0.000
144	A	209	ALA	0	0.020	0.016	44.157	0.106	0.106	0.000	0.000	0.000	0.000
145	A	210	MET	0	-0.004	0.009	45.814	0.133	0.133	0.000	0.000	0.000	0.000
146	A	211	SER	0	-0.015	-0.010	47.656	0.124	0.124	0.000	0.000	0.000	0.000
147	A	212	ALA	0	-0.070	-0.031	47.234	0.093	0.093	0.000	0.000	0.000	0.000
148	A	213	ALA	0	-0.003	0.008	49.256	0.092	0.092	0.000	0.000	0.000	0.000
149	A	214	GLY	0	-0.010	0.004	51.856	0.123	0.123	0.000	0.000	0.000	0.000
150	A	215	LEU	0	-0.027	-0.008	51.474	0.114	0.114	0.000	0.000	0.000	0.000
151	A	216	PRO	0	-0.019	-0.004	52.168	-0.120	-0.120	0.000	0.000	0.000	0.000
152	A	217	VAL	0	-0.015	-0.023	48.434	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	218	ARG	1	0.824	0.913	51.793	5.418	5.418	0.000	0.000	0.000	0.000
154	A	219	GLN	0	0.078	0.035	46.679	-0.185	-0.185	0.000	0.000	0.000	0.000
155	A	220	GLU	-1	-0.866	-0.938	49.371	-5.893	-5.893	0.000	0.000	0.000	0.000
156	A	221	TRP	0	0.024	0.002	50.228	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	222	ILE	0	-0.054	-0.020	44.415	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	223	ALA	0	-0.022	-0.008	44.697	0.074	0.074	0.000	0.000	0.000	0.000
159	A	224	ALA	0	-0.009	-0.008	39.776	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	225	GLY	0	0.007	0.008	38.841	0.149	0.149	0.000	0.000	0.000	0.000
161	A	226	GLY	0	-0.049	-0.025	38.009	-0.221	-0.221	0.000	0.000	0.000	0.000
162	A	227	VAL	0	0.011	-0.002	35.009	0.146	0.146	0.000	0.000	0.000	0.000
163	A	228	ARG	1	0.859	0.924	38.135	6.942	6.942	0.000	0.000	0.000	0.000
164	A	229	ALA	0	-0.053	-0.023	40.832	0.148	0.148	0.000	0.000	0.000	0.000
165	A	230	ASP	-1	-0.798	-0.894	36.084	-8.203	-8.203	0.000	0.000	0.000	0.000
166	A	231	ASN	0	-0.006	-0.005	37.998	-0.182	-0.182	0.000	0.000	0.000	0.000
167	A	232	GLY	0	0.023	0.008	39.689	0.095	0.095	0.000	0.000	0.000	0.000
168	A	233	ARG	1	0.873	0.937	41.858	6.663	6.663	0.000	0.000	0.000	0.000
169	A	234	ASP	-1	-0.757	-0.867	44.976	-6.545	-6.545	0.000	0.000	0.000	0.000
170	A	235	GLY	0	0.002	0.000	45.201	0.123	0.123	0.000	0.000	0.000	0.000
171	A	236	ALA	0	0.034	0.004	45.737	0.119	0.119	0.000	0.000	0.000	0.000
172	A	237	ILE	0	0.033	0.007	47.404	0.125	0.125	0.000	0.000	0.000	0.000
173	A	238	LYS	1	0.947	0.994	49.123	6.335	6.335	0.000	0.000	0.000	0.000
174	A	239	VAL	0	-0.035	-0.016	48.021	0.111	0.111	0.000	0.000	0.000	0.000
175	A	240	LEU	0	-0.046	-0.024	49.945	0.114	0.114	0.000	0.000	0.000	0.000
176	A	241	THR	0	-0.033	-0.031	52.990	0.114	0.114	0.000	0.000	0.000	0.000
177	A	242	GLY	0	-0.011	0.011	54.692	0.083	0.083	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.019	-0.005	56.049	0.069	0.069	0.000	0.000	0.000	0.000
179	A	244	ASP	-1	-0.849	-0.919	56.873	-5.335	-5.335	0.000	0.000	0.000	0.000
180	A	245	ARG	1	0.857	0.961	55.051	5.452	5.452	0.000	0.000	0.000	0.000
181	A	246	PRO	0	-0.032	-0.010	50.819	0.071	0.071	0.000	0.000	0.000	0.000
182	A	247	THR	0	-0.012	-0.032	53.496	0.025	0.025	0.000	0.000	0.000	0.000
183	A	248	ALA	0	0.000	0.009	49.280	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	249	LEU	0	0.002	-0.003	45.987	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	250	LEU	0	0.010	0.018	39.669	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	251	THR	0	0.018	-0.019	40.880	0.032	0.032	0.000	0.000	0.000	0.000
187	A	252	SER	0	-0.009	-0.015	35.646	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	253	SER	0	-0.011	-0.002	34.097	-0.307	-0.307	0.000	0.000	0.000	0.000
189	A	254	HIS	0	0.003	-0.009	31.816	0.192	0.192	0.000	0.000	0.000	0.000
190	A	255	ARG	1	0.916	0.956	31.846	9.147	9.147	0.000	0.000	0.000	0.000
191	A	256	ILE	0	-0.025	-0.003	36.572	0.133	0.133	0.000	0.000	0.000	0.000
192	A	257	THR	0	0.012	0.010	39.257	0.250	0.250	0.000	0.000	0.000	0.000
193	A	258	GLU	-1	-0.894	-0.949	37.577	-7.764	-7.764	0.000	0.000	0.000	0.000
194	A	259	GLY	0	0.008	0.008	41.505	0.166	0.166	0.000	0.000	0.000	0.000
195	A	260	ALA	0	0.002	-0.010	43.335	0.182	0.182	0.000	0.000	0.000	0.000
196	A	261	MET	0	-0.003	0.000	44.956	0.180	0.180	0.000	0.000	0.000	0.000
197	A	262	GLN	0	-0.021	-0.011	42.531	0.165	0.165	0.000	0.000	0.000	0.000
198	A	263	ALA	0	-0.012	-0.016	47.334	0.132	0.132	0.000	0.000	0.000	0.000
199	A	264	LEU	0	-0.021	-0.006	49.041	0.128	0.128	0.000	0.000	0.000	0.000
200	A	265	ASN	0	0.002	-0.004	50.457	0.086	0.086	0.000	0.000	0.000	0.000
201	A	266	VAL	0	-0.024	-0.009	50.449	0.099	0.099	0.000	0.000	0.000	0.000
202	A	267	LEU	0	-0.051	-0.016	52.794	0.087	0.087	0.000	0.000	0.000	0.000
203	A	268	GLY	0	-0.022	0.000	55.434	0.098	0.098	0.000	0.000	0.000	0.000
204	A	269	LEU	0	-0.062	-0.018	53.635	0.070	0.070	0.000	0.000	0.000	0.000
205	A	270	ARG	1	0.851	0.879	54.231	5.109	5.109	0.000	0.000	0.000	0.000
206	A	271	TYR	0	-0.002	-0.032	47.410	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	272	GLY	0	0.044	0.021	51.915	0.058	0.058	0.000	0.000	0.000	0.000
208	A	273	PRO	0	-0.054	-0.035	53.214	0.023	0.023	0.000	0.000	0.000	0.000
209	A	274	ASP	-1	-0.830	-0.862	55.617	-5.235	-5.235	0.000	0.000	0.000	0.000
210	A	275	VAL	0	0.017	-0.007	49.957	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	276	GLU	-1	-0.747	-0.798	49.717	-5.939	-5.939	0.000	0.000	0.000	0.000
212	A	277	ILE	0	-0.011	-0.022	43.795	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	278	VAL	0	0.003	0.012	42.677	0.000	0.000	0.000	0.000	0.000	0.000
214	A	279	SER	0	0.019	0.004	38.974	-0.113	-0.113	0.000	0.000	0.000	0.000
215	A	280	PHE	0	-0.042	-0.027	33.336	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	281	ASP	-1	-0.776	-0.872	32.106	-9.068	-9.068	0.000	0.000	0.000	0.000
217	A	282	ASN	0	-0.020	-0.026	33.861	0.333	0.333	0.000	0.000	0.000	0.000
218	A	283	LEU	0	0.030	0.013	33.855	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	284	PRO	0	0.026	0.000	35.899	0.200	0.200	0.000	0.000	0.000	0.000
220	A	285	TRP	0	0.048	0.021	38.208	0.204	0.204	0.000	0.000	0.000	0.000
221	A	286	MET	0	-0.025	-0.002	38.350	0.162	0.162	0.000	0.000	0.000	0.000
222	A	287	ALA	0	-0.011	0.000	42.180	0.153	0.153	0.000	0.000	0.000	0.000
223	A	288	PHE	0	-0.038	-0.023	42.020	0.093	0.093	0.000	0.000	0.000	0.000
224	A	289	LEU	0	-0.053	-0.012	45.122	0.113	0.113	0.000	0.000	0.000	0.000
225	A	290	ASP	-1	-0.900	-0.933	48.079	-5.697	-5.697	0.000	0.000	0.000	0.000
226	A	291	PRO	0	-0.001	-0.010	50.159	0.060	0.060	0.000	0.000	0.000	0.000
227	A	292	PRO	0	0.011	0.011	45.945	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	293	LEU	0	-0.012	0.013	42.239	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	294	PRO	0	-0.011	-0.011	42.818	-0.178	-0.178	0.000	0.000	0.000	0.000
230	A	295	VAL	0	0.000	0.000	37.659	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	296	VAL	0	-0.030	-0.011	34.667	0.016	0.016	0.000	0.000	0.000	0.000
232	A	297	GLU	-1	-0.825	-0.892	32.193	-8.644	-8.644	0.000	0.000	0.000	0.000
233	A	298	GLN	0	0.019	-0.003	28.886	-0.261	-0.261	0.000	0.000	0.000	0.000
234	A	299	PRO	0	0.028	0.028	26.422	0.004	0.004	0.000	0.000	0.000	0.000
235	A	300	THR	0	-0.010	-0.043	25.192	-0.488	-0.488	0.000	0.000	0.000	0.000
236	A	301	ARG	1	0.912	0.928	22.741	9.682	9.682	0.000	0.000	0.000	0.000
237	A	302	ARG	1	0.821	0.898	21.421	11.406	11.406	0.000	0.000	0.000	0.000
238	A	303	ILE	0	0.017	-0.004	20.989	-0.452	-0.452	0.000	0.000	0.000	0.000
239	A	304	GLY	0	0.032	0.013	18.612	-0.557	-0.557	0.000	0.000	0.000	0.000
240	A	305	GLN	0	0.011	0.006	16.881	-0.495	-0.495	0.000	0.000	0.000	0.000
241	A	306	GLU	-1	-0.765	-0.883	16.350	-14.239	-14.239	0.000	0.000	0.000	0.000
242	A	307	ALA	0	-0.004	0.009	16.220	-0.567	-0.567	0.000	0.000	0.000	0.000
243	A	308	MET	0	0.001	0.005	10.891	-1.455	-1.455	0.000	0.000	0.000	0.000
244	A	309	ARG	1	0.771	0.875	11.662	13.168	13.168	0.000	0.000	0.000	0.000
245	A	310	MET	0	-0.014	0.017	12.490	-0.696	-0.696	0.000	0.000	0.000	0.000
246	A	311	LEU	0	-0.004	-0.006	8.999	-0.828	-0.828	0.000	0.000	0.000	0.000
247	A	312	ILE	0	0.019	0.008	7.648	-1.709	-1.709	0.000	0.000	0.000	0.000
248	A	313	HIS	0	-0.068	-0.034	8.149	-0.561	-0.561	0.000	0.000	0.000	0.000
249	A	314	MET	0	-0.073	-0.026	10.274	-0.122	-0.122	0.000	0.000	0.000	0.000
250	A	315	ILE	0	-0.056	-0.020	3.680	-1.903	-1.670	0.005	-0.042	-0.196	0.000
251	A	316	GLU	-1	-0.891	-0.934	5.925	-29.762	-29.762	0.000	0.000	0.000	0.000
252	A	317	GLY	0	-0.020	0.002	7.128	0.431	0.431	0.000	0.000	0.000	0.000
253	A	318	THR	0	-0.020	0.001	10.055	2.054	2.054	0.000	0.000	0.000	0.000
254	A	319	GLY	0	-0.019	-0.014	12.382	1.720	1.720	0.000	0.000	0.000	0.000
255	A	320	ASN	0	-0.035	-0.013	13.249	-1.868	-1.868	0.000	0.000	0.000	0.000
256	A	321	ALA	0	0.055	0.015	15.708	0.423	0.423	0.000	0.000	0.000	0.000
257	A	322	THR	0	-0.026	-0.030	16.716	0.737	0.737	0.000	0.000	0.000	0.000
258	A	323	GLU	-1	-0.820	-0.897	20.021	-11.541	-11.541	0.000	0.000	0.000	0.000
259	A	324	MET	0	-0.017	-0.007	19.520	0.294	0.294	0.000	0.000	0.000	0.000
260	A	325	ARG	1	0.737	0.826	22.929	10.453	10.453	0.000	0.000	0.000	0.000
261	A	326	LEU	0	-0.010	-0.003	22.727	0.128	0.128	0.000	0.000	0.000	0.000
262	A	327	GLN	0	-0.013	-0.009	26.760	0.041	0.041	0.000	0.000	0.000	0.000
263	A	328	THR	0	-0.096	-0.067	29.805	-0.119	-0.119	0.000	0.000	0.000	0.000
264	A	329	ARG	1	0.896	0.930	32.414	8.154	8.154	0.000	0.000	0.000	0.000
265	A	330	PHE	0	0.008	0.004	35.360	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	331	VAL	0	-0.024	-0.014	37.658	0.042	0.042	0.000	0.000	0.000	0.000
267	A	332	THR	0	0.017	0.010	40.514	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	333	HIS	0	-0.024	0.008	40.146	0.173	0.173	0.000	0.000	0.000	0.000

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