FMO DATABASE

FMODB ID: YNV72

Calculation Name: 2GAU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAU

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MAW7

Base Structure: X-ray

Registration Date: 2023-09-27

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2676185.620546
FMO2-HF: Nuclear repulsion	2587940.909312
FMO2-HF: Total energy	-88244.711234
FMO2-MP2: Total energy	-88503.275542

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-17.358	-9.122	7.313	-4.97	-10.578	-0.017

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.011

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	12	HIS	0	0.026	0.001	3.237	-1.682	1.002	0.105	-1.196	-1.593	-0.001
4	A	13	LEU	0	-0.071	-0.032	2.521	0.197	1.323	1.350	-0.528	-1.948	0.000
5	A	14	LEU	0	-0.029	-0.002	5.068	0.824	0.824	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.874	0.912	7.787	0.387	0.387	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.874	-0.921	10.133	-0.425	-0.425	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.054	0.017	10.498	0.047	0.047	0.000	0.000	0.000	0.000
9	A	18	TRP	0	0.053	0.046	5.391	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.093	-0.056	9.885	0.109	0.109	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.061	-0.029	13.061	0.113	0.113	0.000	0.000	0.000	0.000
12	A	21	LEU	0	-0.051	0.003	9.508	0.050	0.050	0.000	0.000	0.000	0.000
13	A	22	ASN	0	0.022	0.013	12.986	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.894	-0.975	10.950	-0.989	-0.989	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.890	-0.937	11.456	-0.658	-0.658	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.840	-0.930	12.133	-0.834	-0.834	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.869	0.930	7.892	0.891	0.891	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.902	-0.938	7.077	-1.399	-1.399	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.024	0.000	7.991	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.042	-0.029	5.934	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.868	-0.962	2.937	-11.082	-8.530	0.393	-1.682	-1.263	-0.015
22	A	31	LYS	1	0.869	0.952	4.280	0.586	0.745	-0.001	-0.023	-0.134	0.000
23	A	32	GLU	-1	-0.921	-0.970	7.081	-0.506	-0.506	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.106	-0.034	2.326	-0.765	0.151	1.366	-0.550	-1.732	-0.006
25	A	34	GLN	0	0.033	0.012	4.003	-0.172	0.192	0.002	-0.092	-0.274	0.000
26	A	35	PRO	0	-0.031	-0.015	2.169	-0.258	-0.467	2.620	-0.511	-1.900	0.005
27	A	36	PHE	0	0.022	0.012	4.263	-0.455	-0.363	0.002	-0.023	-0.071	0.000
28	A	37	PRO	0	-0.006	0.004	7.867	0.028	0.028	0.000	0.000	0.000	0.000
29	A	38	CYS	0	-0.004	0.005	10.163	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.999	1.011	12.450	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.945	0.971	15.577	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.065	-0.042	18.435	0.002	0.002	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.033	-0.005	15.975	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	43	THR	0	-0.027	-0.033	18.097	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.002	0.000	12.986	0.013	0.013	0.000	0.000	0.000	0.000
36	A	45	PHE	0	0.002	0.003	15.540	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	46	SER	0	-0.039	-0.027	18.318	0.018	0.018	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.909	-0.973	22.099	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.002	-0.009	24.977	0.008	0.008	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.829	-0.912	20.619	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	50	ILE	0	0.027	0.004	21.749	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	51	PRO	0	-0.044	-0.026	18.706	0.002	0.002	0.000	0.000	0.000	0.000
43	A	52	ASN	0	0.069	0.043	15.680	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	53	ASN	0	-0.036	-0.020	11.559	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.000	0.012	12.607	0.066	0.066	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.010	0.000	10.482	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	56	TYR	0	0.029	0.022	7.156	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.042	-0.021	8.820	0.127	0.127	0.000	0.000	0.000	0.000
49	A	58	TYR	0	0.031	0.020	6.653	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.834	-0.919	8.857	0.652	0.652	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.030	0.019	11.055	0.022	0.022	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.865	0.933	14.324	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.031	0.037	13.655	0.023	0.023	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.857	0.932	17.509	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.005	0.001	18.429	0.000	0.000	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.049	-0.039	22.136	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	ARG	1	1.045	1.023	25.253	0.058	0.058	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.844	-0.885	27.978	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	68	GLY	0	-0.015	-0.012	30.782	0.004	0.004	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.014	0.008	33.156	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.039	-0.024	35.744	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.012	0.009	36.871	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.828	0.916	35.318	0.011	0.011	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.081	0.048	28.747	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.042	-0.031	29.367	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.006	0.003	25.055	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	76	SER	0	-0.048	-0.030	24.958	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.933	0.967	18.146	0.140	0.140	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.018	-0.012	20.365	0.011	0.011	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.034	-0.007	15.507	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.961	0.984	17.228	0.120	0.120	0.000	0.000	0.000	0.000
72	A	81	PRO	0	0.001	-0.016	12.714	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.029	0.014	11.758	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.034	-0.008	12.730	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.091	0.039	10.408	0.037	0.037	0.000	0.000	0.000	0.000
76	A	85	PHE	0	-0.068	-0.064	12.323	0.057	0.057	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.054	0.015	14.862	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	87	MET	0	-0.021	0.015	16.080	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.861	0.926	17.713	0.113	0.113	0.000	0.000	0.000	0.000
80	A	89	PRO	0	-0.001	0.013	20.057	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	TYR	0	0.077	0.041	18.555	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.012	-0.026	17.897	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.053	-0.020	22.449	0.006	0.006	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.934	-0.944	24.274	-0.182	-0.182	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.974	-0.981	24.864	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.003	-0.009	24.333	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	96	CYS	0	-0.049	-0.022	20.411	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.049	0.017	23.442	0.009	0.009	0.000	0.000	0.000	0.000
89	A	98	SER	0	-0.084	-0.055	23.130	0.004	0.004	0.000	0.000	0.000	0.000
90	A	99	THR	0	0.097	0.045	21.638	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	100	ALA	0	-0.049	-0.007	17.347	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.023	0.008	18.434	0.014	0.014	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.035	0.032	15.650	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.041	-0.025	17.473	0.000	0.000	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.895	-0.969	16.381	0.204	0.204	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.011	-0.008	14.299	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	106	SER	0	0.004	-0.005	12.201	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.842	0.927	6.677	-0.872	-0.872	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.004	-0.004	7.898	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.020	0.013	2.386	-0.518	0.034	1.476	-0.365	-1.663	0.000
101	A	110	ALA	0	0.002	-0.005	5.911	-0.136	-0.136	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.007	-0.005	7.156	-0.247	-0.247	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.104	0.068	8.987	0.145	0.145	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.011	-0.007	12.227	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.865	-0.928	15.337	-0.398	-0.398	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.019	0.013	11.150	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.051	-0.029	11.586	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.892	-0.962	14.075	-0.325	-0.325	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.015	-0.008	15.286	0.034	0.034	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.002	0.003	10.796	0.024	0.024	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.072	-0.044	15.459	0.047	0.047	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.870	0.939	18.467	0.381	0.381	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.024	0.037	19.027	0.042	0.042	0.000	0.000	0.000	0.000
114	A	123	ASN	0	0.011	0.010	16.222	0.074	0.074	0.000	0.000	0.000	0.000
115	A	124	THR	0	0.045	0.001	19.455	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	125	SER	0	-0.008	-0.009	18.799	0.041	0.041	0.000	0.000	0.000	0.000
117	A	126	PHE	0	0.035	0.028	12.463	0.003	0.003	0.000	0.000	0.000	0.000
118	A	127	CYS	0	-0.002	0.003	17.488	0.024	0.024	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.919	0.940	20.390	0.312	0.312	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.011	0.013	14.313	0.029	0.029	0.000	0.000	0.000	0.000
121	A	130	PHE	0	0.052	0.004	13.405	0.055	0.055	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.023	0.025	19.129	0.041	0.041	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.948	0.980	21.467	0.253	0.253	0.000	0.000	0.000	0.000
124	A	133	ALA	0	-0.029	-0.013	18.498	0.031	0.031	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.042	0.005	20.554	0.031	0.031	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.031	0.030	22.839	0.024	0.024	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.873	0.930	22.911	0.167	0.167	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.923	-0.964	21.336	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	138	LEU	0	0.024	0.027	24.410	0.016	0.016	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.041	0.021	27.727	0.013	0.013	0.000	0.000	0.000	0.000
131	A	140	TYR	0	-0.107	-0.067	23.017	0.017	0.017	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.022	0.011	27.736	0.013	0.013	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.887	-0.947	29.359	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.939	0.969	29.274	0.086	0.086	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.823	0.902	29.176	0.042	0.042	0.000	0.000	0.000	0.000
136	A	145	THR	0	0.030	0.016	32.664	0.008	0.008	0.000	0.000	0.000	0.000
137	A	146	VAL	0	0.025	0.039	35.177	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.015	-0.018	34.910	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	LEU	0	-0.071	-0.046	32.697	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.021	-0.032	37.036	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.007	0.018	40.185	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.804	0.908	37.195	0.029	0.029	0.000	0.000	0.000	0.000
143	A	152	HIS	0	0.073	0.032	41.660	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	VAL	0	0.001	-0.018	41.020	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.843	0.900	40.286	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.065	0.039	40.024	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.893	0.959	37.068	0.010	0.010	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.004	0.002	34.689	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.032	0.013	34.996	0.002	0.002	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.852	-0.917	33.072	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	160	THR	0	-0.019	-0.014	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.008	-0.013	30.195	0.002	0.002	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.009	0.000	30.335	0.003	0.003	0.000	0.000	0.000	0.000
154	A	163	ILE	0	-0.007	0.006	26.689	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.037	-0.011	25.538	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.973	0.985	25.456	0.006	0.006	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.998	-0.988	25.442	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	167	ASN	0	-0.072	-0.039	21.952	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	168	PHE	0	-0.024	-0.043	19.044	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.032	0.046	22.286	0.015	0.015	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.060	-0.039	24.671	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.747	-0.799	24.172	0.136	0.136	0.000	0.000	0.000	0.000
163	A	172	ASN	0	0.026	-0.005	25.044	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	173	ASP	-1	-0.798	-0.857	27.478	0.063	0.063	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.001	0.007	29.216	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.021	-0.016	30.349	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	176	THR	0	-0.123	-0.102	28.559	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.042	-0.012	27.373	0.003	0.003	0.000	0.000	0.000	0.000
169	A	178	SER	0	0.037	0.037	22.229	0.002	0.002	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.060	-0.037	22.414	0.013	0.013	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.114	-0.138	23.657	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.011	0.001	24.281	0.005	0.005	0.000	0.000	0.000	0.000
173	A	182	SER	0	-0.037	-0.023	27.290	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	183	ARG	1	0.995	0.984	29.970	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.836	-0.926	31.562	0.038	0.038	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.829	-0.894	25.375	0.059	0.059	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.022	0.008	29.497	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.024	-0.011	31.412	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	188	THR	0	-0.014	-0.003	30.531	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.033	-0.015	27.048	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	190	SER	0	0.003	0.016	30.682	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.043	-0.017	34.112	0.001	0.001	0.000	0.000	0.000	0.000
183	A	192	MET	0	-0.058	-0.018	36.179	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	THR	0	0.076	0.040	37.183	0.002	0.002	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.117	0.041	35.606	0.000	0.000	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.012	0.002	38.193	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	ASN	0	0.036	-0.002	41.387	0.001	0.001	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.054	0.048	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.031	-0.023	37.976	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.965	0.995	40.034	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	200	THR	0	-0.009	-0.033	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.013	-0.007	35.623	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	SER	0	-0.001	0.012	39.792	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	THR	0	0.012	0.007	42.937	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.013	-0.007	38.385	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.008	0.006	39.981	0.000	0.000	0.000	0.000	0.000	0.000
197	A	206	SER	0	-0.023	-0.005	42.344	0.000	0.000	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.842	-0.906	44.602	0.007	0.007	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.937	0.976	43.099	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	209	MET	0	-0.025	0.006	40.054	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.035	-0.024	35.413	0.001	0.001	0.000	0.000	0.000	0.000
202	A	211	ALA	0	0.036	0.020	36.990	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.043	-0.031	35.554	0.002	0.002	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.826	-0.902	34.246	0.074	0.074	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.060	0.033	33.304	0.006	0.006	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.872	0.914	27.115	-0.100	-0.100	0.000	0.000	0.000	0.000
207	A	216	ARG	1	0.901	0.969	29.271	-0.096	-0.096	0.000	0.000	0.000	0.000
208	A	217	ILE	0	-0.006	-0.004	30.617	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.963	0.997	31.407	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.014	-0.026	31.694	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	220	ILE	0	-0.033	-0.015	34.898	0.002	0.002	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.795	-0.874	37.988	0.007	0.007	0.000	0.000	0.000	0.000
213	A	222	CYS	0	-0.030	-0.029	34.695	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	223	ASP	-1	-0.824	-0.899	37.018	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.805	0.866	39.724	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.040	0.017	34.997	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	GLN	0	0.049	0.008	35.801	0.001	0.001	0.000	0.000	0.000	0.000
218	A	227	LYS	1	0.949	0.983	38.317	0.007	0.007	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.004	-0.002	40.632	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	ALA	0	-0.009	-0.001	36.906	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.892	0.947	36.644	0.028	0.028	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.026	-0.008	40.810	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	232	GLY	0	-0.028	0.000	43.235	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)