FMO DATABASE

FMODB ID: 9M8N2

Calculation Name: 1G6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P23202

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3146120.65734
FMO2-HF: Nuclear repulsion	3048913.355444
FMO2-HF: Total energy	-97207.301895
FMO2-MP2: Total energy	-97493.96617

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:109:GLN)

Summations of interaction energy for fragment #1(A:109:GLN)

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.
-8.495	-7.475	9.656	-3.862	-6.812	0.022

Interaction energy analysis for fragmet #1(A:109:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.039

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	111	LEU	0	0.039	0.027	3.781	-0.047	1.185	-0.004	-0.513	-0.715	0.001
4	A	112	GLU	-1	-0.924	-0.966	6.213	1.890	1.890	0.000	0.000	0.000	0.000
5	A	113	GLY	0	0.020	0.024	8.114	0.380	0.380	0.000	0.000	0.000	0.000
6	A	114	TYR	0	-0.028	-0.027	7.232	0.252	0.252	0.000	0.000	0.000	0.000
7	A	115	THR	0	-0.011	-0.032	3.871	-0.407	-0.207	0.000	-0.034	-0.165	0.000
8	A	116	LEU	0	-0.057	-0.027	6.500	-0.586	-0.586	0.000	0.000	0.000	0.000
9	A	117	PHE	0	0.063	0.026	3.265	-0.158	0.085	0.005	-0.048	-0.200	0.000
10	A	118	SER	0	0.031	-0.015	8.940	0.017	0.017	0.000	0.000	0.000	0.000
11	A	119	HIS	0	0.065	0.027	12.606	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	120	ARG	1	0.946	0.974	15.525	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	121	SER	0	-0.040	-0.031	18.413	0.022	0.022	0.000	0.000	0.000	0.000
14	A	122	ALA	0	0.018	0.005	17.064	0.020	0.020	0.000	0.000	0.000	0.000
15	A	123	PRO	0	0.094	0.058	19.044	0.047	0.047	0.000	0.000	0.000	0.000
16	A	124	ASN	0	-0.009	-0.011	18.669	0.060	0.060	0.000	0.000	0.000	0.000
17	A	125	GLY	0	0.046	0.023	15.593	0.046	0.046	0.000	0.000	0.000	0.000
18	A	126	PHE	0	0.040	0.008	16.292	0.095	0.095	0.000	0.000	0.000	0.000
19	A	127	LYS	1	0.878	0.973	18.896	-0.206	-0.206	0.000	0.000	0.000	0.000
20	A	128	VAL	0	0.016	0.014	13.679	0.014	0.014	0.000	0.000	0.000	0.000
21	A	129	ALA	0	0.039	0.031	15.723	0.081	0.081	0.000	0.000	0.000	0.000
22	A	130	ILE	0	-0.006	-0.007	16.597	0.042	0.042	0.000	0.000	0.000	0.000
23	A	131	VAL	0	0.007	0.005	18.659	0.008	0.008	0.000	0.000	0.000	0.000
24	A	132	LEU	0	0.024	0.011	12.101	0.009	0.009	0.000	0.000	0.000	0.000
25	A	133	SER	0	-0.078	-0.046	16.565	0.041	0.041	0.000	0.000	0.000	0.000
26	A	134	GLU	-1	-0.874	-0.946	18.928	0.393	0.393	0.000	0.000	0.000	0.000
27	A	135	LEU	0	-0.036	-0.004	18.580	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	136	GLY	0	-0.034	-0.004	19.222	0.012	0.012	0.000	0.000	0.000	0.000
29	A	137	PHE	0	0.010	0.011	13.756	0.071	0.071	0.000	0.000	0.000	0.000
30	A	138	HIS	0	-0.005	-0.006	13.032	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	139	TYR	0	-0.040	-0.032	10.071	0.228	0.228	0.000	0.000	0.000	0.000
32	A	140	ASN	0	0.045	0.032	7.020	-0.774	-0.774	0.000	0.000	0.000	0.000
33	A	141	THR	0	-0.039	-0.026	8.838	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	142	ILE	0	0.011	0.015	4.791	-0.086	-0.053	-0.001	0.000	-0.031	0.000
35	A	143	PHE	0	-0.065	-0.040	8.912	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	144	LEU	0	0.046	0.034	8.532	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	145	ASP	-1	-0.858	-0.957	11.950	-0.392	-0.392	0.000	0.000	0.000	0.000
38	A	146	PHE	0	0.016	-0.008	13.713	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	147	ASN	0	-0.119	-0.049	17.232	0.002	0.002	0.000	0.000	0.000	0.000
40	A	148	LEU	0	0.045	0.017	16.758	0.045	0.045	0.000	0.000	0.000	0.000
41	A	149	GLY	0	-0.067	-0.015	16.790	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	150	GLU	-1	-0.851	-0.927	10.585	-1.654	-1.654	0.000	0.000	0.000	0.000
43	A	151	HIS	0	-0.101	-0.042	11.424	-0.235	-0.235	0.000	0.000	0.000	0.000
44	A	152	ARG	1	0.904	0.948	12.931	0.601	0.601	0.000	0.000	0.000	0.000
45	A	153	ALA	0	0.085	0.050	11.256	0.041	0.041	0.000	0.000	0.000	0.000
46	A	154	PRO	0	0.023	-0.004	10.610	-0.208	-0.208	0.000	0.000	0.000	0.000
47	A	155	GLU	-1	-0.866	-0.929	6.009	-2.352	-2.352	0.000	0.000	0.000	0.000
48	A	156	PHE	0	-0.049	-0.025	6.436	-0.476	-0.476	0.000	0.000	0.000	0.000
49	A	157	VAL	0	-0.052	-0.023	8.397	0.439	0.439	0.000	0.000	0.000	0.000
50	A	158	SER	0	-0.041	-0.011	7.945	0.213	0.213	0.000	0.000	0.000	0.000
51	A	159	VAL	0	0.014	0.018	5.421	0.307	0.307	0.000	0.000	0.000	0.000
52	A	160	ASN	0	-0.004	-0.026	8.753	0.483	0.483	0.000	0.000	0.000	0.000
53	A	161	PRO	0	0.072	0.070	11.835	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	162	ASN	0	-0.084	-0.066	15.092	0.002	0.002	0.000	0.000	0.000	0.000
55	A	163	ALA	0	-0.016	-0.007	13.482	0.041	0.041	0.000	0.000	0.000	0.000
56	A	164	ARG	1	0.910	0.950	14.119	0.276	0.276	0.000	0.000	0.000	0.000
57	A	165	VAL	0	-0.007	0.049	12.216	0.040	0.040	0.000	0.000	0.000	0.000
58	A	166	PRO	0	-0.075	-0.055	13.045	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	167	ALA	0	0.039	0.000	8.916	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	168	LEU	0	-0.030	-0.014	8.803	0.045	0.045	0.000	0.000	0.000	0.000
61	A	169	ILE	0	0.034	0.025	3.166	-2.010	-0.837	0.081	-0.527	-0.727	0.003
62	A	170	ASP	-1	-0.779	-0.900	6.604	2.402	2.402	0.000	0.000	0.000	0.000
63	A	171	HIS	0	0.023	0.034	2.117	-6.354	-6.291	4.251	-1.428	-2.886	0.021
64	A	172	GLY	0	-0.016	0.010	6.266	-0.888	-0.888	0.000	0.000	0.000	0.000
65	A	173	MET	0	-0.095	-0.049	9.567	-0.393	-0.393	0.000	0.000	0.000	0.000
66	A	174	ASP	-1	-0.887	-0.943	7.548	0.357	0.357	0.000	0.000	0.000	0.000
67	A	175	ASN	0	-0.013	-0.004	2.015	2.705	0.781	5.324	-1.312	-2.088	-0.003
68	A	176	LEU	0	0.032	0.039	5.668	-0.736	-0.736	0.000	0.000	0.000	0.000
69	A	177	SER	0	0.015	-0.002	7.698	0.506	0.506	0.000	0.000	0.000	0.000
70	A	178	ILE	0	-0.057	-0.019	9.452	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	179	TRP	0	0.056	0.020	11.822	0.034	0.034	0.000	0.000	0.000	0.000
72	A	180	GLU	-1	-0.885	-0.947	13.566	0.056	0.056	0.000	0.000	0.000	0.000
73	A	181	SER	0	-0.010	-0.017	16.705	0.068	0.068	0.000	0.000	0.000	0.000
74	A	182	GLY	0	-0.009	-0.010	17.611	0.051	0.051	0.000	0.000	0.000	0.000
75	A	183	ALA	0	0.048	0.029	17.357	0.016	0.016	0.000	0.000	0.000	0.000
76	A	184	ILE	0	-0.026	-0.004	13.250	0.050	0.050	0.000	0.000	0.000	0.000
77	A	185	LEU	0	0.004	-0.005	16.056	0.083	0.083	0.000	0.000	0.000	0.000
78	A	186	LEU	0	0.030	0.016	18.896	0.020	0.020	0.000	0.000	0.000	0.000
79	A	187	HIS	0	-0.031	-0.014	13.011	-0.148	-0.148	0.000	0.000	0.000	0.000
80	A	188	LEU	0	-0.025	-0.021	13.577	0.042	0.042	0.000	0.000	0.000	0.000
81	A	189	VAL	0	0.008	0.014	17.002	0.009	0.009	0.000	0.000	0.000	0.000
82	A	190	ASN	0	-0.038	-0.017	19.871	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	191	LYS	1	0.865	0.947	12.278	-1.443	-1.443	0.000	0.000	0.000	0.000
84	A	192	TYR	0	0.033	0.010	18.430	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	193	TYR	0	-0.017	-0.007	20.203	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	194	LYS	1	0.926	0.959	19.316	-0.458	-0.458	0.000	0.000	0.000	0.000
87	A	195	GLU	-1	-0.956	-0.979	16.706	0.844	0.844	0.000	0.000	0.000	0.000
88	A	196	THR	0	-0.012	0.003	21.560	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	197	GLY	0	0.009	0.022	24.610	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	198	ASN	0	0.000	-0.018	26.188	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	199	PRO	0	0.034	0.036	25.757	0.044	0.044	0.000	0.000	0.000	0.000
92	A	200	LEU	0	-0.023	-0.025	23.753	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	201	LEU	0	-0.041	-0.027	22.427	0.025	0.025	0.000	0.000	0.000	0.000
94	A	202	TRP	0	0.036	-0.001	24.773	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	203	SER	0	0.002	-0.030	26.811	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	204	ASP	-1	-0.909	-0.924	29.154	0.236	0.236	0.000	0.000	0.000	0.000
97	A	205	ASP	-1	-0.807	-0.889	30.632	0.146	0.146	0.000	0.000	0.000	0.000
98	A	206	LEU	0	-0.022	-0.023	31.283	0.003	0.003	0.000	0.000	0.000	0.000
99	A	207	ALA	0	0.012	0.003	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	208	ASP	-1	-0.805	-0.898	32.828	0.170	0.170	0.000	0.000	0.000	0.000
101	A	209	GLN	0	-0.072	-0.069	28.576	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	210	SER	0	-0.070	-0.018	29.462	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	211	GLN	0	0.046	0.026	31.848	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	212	ILE	0	-0.031	-0.005	27.202	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	213	ASN	0	0.035	-0.002	26.681	0.024	0.024	0.000	0.000	0.000	0.000
106	A	214	ALA	0	-0.030	0.001	28.522	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	215	TRP	0	0.044	0.005	30.780	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.010	0.008	22.898	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	217	PHE	0	0.008	-0.016	25.082	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	218	PHE	0	0.001	0.029	27.572	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	219	GLN	0	0.012	0.017	24.596	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	220	THR	0	-0.060	-0.072	22.779	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	221	SER	0	-0.015	-0.026	25.377	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	222	GLY	0	0.048	0.026	27.880	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	223	HIS	1	0.839	0.945	28.210	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	224	ALA	0	0.003	0.007	24.705	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	225	PRO	0	0.003	0.019	26.159	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	226	MET	0	0.020	0.020	27.840	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	227	ILE	0	0.038	0.019	28.577	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	228	GLY	0	-0.018	-0.009	27.385	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	229	GLN	0	-0.046	-0.024	28.018	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	230	ALA	0	0.026	0.009	31.094	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	231	LEU	0	-0.029	-0.020	27.929	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	232	HIS	0	0.039	0.022	29.661	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	233	PHE	0	0.005	-0.008	31.080	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	234	ARG	1	0.901	0.969	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	235	TYR	0	-0.168	-0.120	31.564	0.005	0.005	0.000	0.000	0.000	0.000
128	A	236	PHE	0	-0.032	-0.025	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	237	HIS	0	0.009	0.040	31.814	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	238	SER	0	0.003	0.000	33.942	0.004	0.004	0.000	0.000	0.000	0.000
131	A	239	GLN	0	0.005	-0.025	36.267	0.005	0.005	0.000	0.000	0.000	0.000
132	A	240	LYS	1	0.971	0.987	38.931	0.025	0.025	0.000	0.000	0.000	0.000
133	A	241	ILE	0	0.032	0.026	39.615	0.001	0.001	0.000	0.000	0.000	0.000
134	A	242	ALA	0	0.046	0.013	40.540	0.001	0.001	0.000	0.000	0.000	0.000
135	A	243	SER	0	0.064	0.039	42.014	0.002	0.002	0.000	0.000	0.000	0.000
136	A	244	ALA	0	0.012	0.009	37.821	0.002	0.002	0.000	0.000	0.000	0.000
137	A	245	VAL	0	-0.049	-0.035	37.297	0.002	0.002	0.000	0.000	0.000	0.000
138	A	246	GLU	-1	-0.927	-0.981	38.346	0.008	0.008	0.000	0.000	0.000	0.000
139	A	247	ARG	1	0.972	1.014	36.914	0.019	0.019	0.000	0.000	0.000	0.000
140	A	248	TYR	0	-0.031	-0.035	34.062	0.002	0.002	0.000	0.000	0.000	0.000
141	A	249	THR	0	0.016	0.016	36.146	0.010	0.010	0.000	0.000	0.000	0.000
142	A	250	ASP	-1	-0.867	-0.934	37.943	0.023	0.023	0.000	0.000	0.000	0.000
143	A	251	GLU	-1	-0.930	-0.969	35.664	0.036	0.036	0.000	0.000	0.000	0.000
144	A	252	VAL	0	-0.031	-0.039	32.989	0.008	0.008	0.000	0.000	0.000	0.000
145	A	253	ARG	1	0.866	0.943	35.669	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	254	ARG	1	0.959	0.991	37.128	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	255	VAL	0	-0.049	-0.016	33.136	0.006	0.006	0.000	0.000	0.000	0.000
148	A	256	TYR	0	-0.038	-0.075	31.703	0.008	0.008	0.000	0.000	0.000	0.000
149	A	257	GLY	0	0.034	0.028	36.987	0.005	0.005	0.000	0.000	0.000	0.000
150	A	258	VAL	0	-0.034	-0.012	37.384	0.003	0.003	0.000	0.000	0.000	0.000
151	A	259	VAL	0	-0.021	-0.017	33.917	0.004	0.004	0.000	0.000	0.000	0.000
152	A	260	GLU	-1	-0.766	-0.898	36.840	0.102	0.102	0.000	0.000	0.000	0.000
153	A	261	MET	0	-0.023	-0.005	39.598	0.000	0.000	0.000	0.000	0.000	0.000
154	A	262	ALA	0	0.008	0.016	38.218	0.001	0.001	0.000	0.000	0.000	0.000
155	A	263	LEU	0	-0.013	-0.020	35.723	0.004	0.004	0.000	0.000	0.000	0.000
156	A	264	ALA	0	0.013	0.002	39.729	0.002	0.002	0.000	0.000	0.000	0.000
157	A	265	GLU	-1	-0.911	-0.933	42.864	0.087	0.087	0.000	0.000	0.000	0.000
158	A	266	ARG	1	0.868	0.930	37.381	-0.125	-0.125	0.000	0.000	0.000	0.000
159	A	267	ARG	1	0.797	0.900	40.857	-0.123	-0.123	0.000	0.000	0.000	0.000
160	A	268	GLU	-1	-0.955	-0.986	43.801	0.077	0.077	0.000	0.000	0.000	0.000
161	A	269	ALA	0	0.040	0.014	44.807	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	270	LEU	0	0.045	0.032	42.172	0.000	0.000	0.000	0.000	0.000	0.000
163	A	271	VAL	0	-0.080	-0.055	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	272	MET	0	-0.044	0.001	48.377	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	273	GLU	-1	-0.933	-0.977	46.897	0.102	0.102	0.000	0.000	0.000	0.000
166	A	274	LEU	0	-0.104	-0.057	45.610	0.001	0.001	0.000	0.000	0.000	0.000
167	A	275	ASP	-1	-0.810	-0.931	49.924	0.083	0.083	0.000	0.000	0.000	0.000
168	A	276	THR	0	-0.052	-0.009	52.998	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	277	GLU	-1	-0.982	-0.982	55.010	0.069	0.069	0.000	0.000	0.000	0.000
170	A	278	ASN	0	-0.030	-0.018	56.323	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	279	ALA	0	0.056	0.029	54.524	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	280	ALA	0	0.036	-0.003	55.515	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	281	ALA	0	-0.019	-0.013	57.646	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	282	TYR	0	-0.022	-0.032	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	283	SER	0	-0.008	0.013	52.893	0.001	0.001	0.000	0.000	0.000	0.000
176	A	284	ALA	0	-0.015	-0.011	54.590	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	285	GLY	0	-0.006	0.009	55.202	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	286	THR	0	-0.116	-0.029	56.210	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	287	THR	0	0.006	-0.007	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	288	PRO	0	0.013	0.001	52.389	0.002	0.002	0.000	0.000	0.000	0.000
181	A	289	MET	0	0.083	0.048	47.236	0.002	0.002	0.000	0.000	0.000	0.000
182	A	290	SER	0	-0.081	-0.073	49.121	0.004	0.004	0.000	0.000	0.000	0.000
183	A	291	GLN	0	-0.020	-0.019	50.091	0.002	0.002	0.000	0.000	0.000	0.000
184	A	292	SER	0	0.059	0.076	50.229	0.002	0.002	0.000	0.000	0.000	0.000
185	A	293	ARG	1	0.911	0.950	49.203	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	294	PHE	0	-0.028	-0.031	47.336	0.006	0.006	0.000	0.000	0.000	0.000
187	A	295	PHE	0	0.001	0.039	45.828	0.004	0.004	0.000	0.000	0.000	0.000
188	A	296	ASP	-1	-0.930	-0.983	43.137	0.132	0.132	0.000	0.000	0.000	0.000
189	A	297	TYR	0	-0.054	-0.017	41.023	0.007	0.007	0.000	0.000	0.000	0.000
190	A	298	PRO	0	-0.053	-0.020	36.233	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	299	VAL	0	0.075	0.057	37.827	0.001	0.001	0.000	0.000	0.000	0.000
192	A	300	TRP	0	-0.046	-0.046	31.764	0.014	0.014	0.000	0.000	0.000	0.000
193	A	301	LEU	0	-0.017	-0.014	31.518	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	302	VAL	0	-0.027	-0.029	31.824	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	303	GLY	0	0.074	0.028	33.404	0.015	0.015	0.000	0.000	0.000	0.000
196	A	304	ASP	-1	-0.920	-0.930	35.245	0.155	0.155	0.000	0.000	0.000	0.000
197	A	305	LYS	1	0.828	0.923	29.223	-0.272	-0.272	0.000	0.000	0.000	0.000
198	A	306	LEU	0	-0.050	-0.007	27.428	0.000	0.000	0.000	0.000	0.000	0.000
199	A	307	THR	0	0.037	0.018	27.319	0.024	0.024	0.000	0.000	0.000	0.000
200	A	308	ILE	0	0.029	-0.006	22.060	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	309	ALA	0	-0.026	0.000	25.201	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	310	ASP	-1	-0.725	-0.873	28.102	0.191	0.191	0.000	0.000	0.000	0.000
203	A	311	LEU	0	0.031	-0.008	23.586	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	312	ALA	0	-0.052	-0.039	23.924	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	313	PHE	0	0.012	-0.005	24.931	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	314	VAL	0	0.015	0.006	25.962	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	315	PRO	0	-0.010	-0.004	22.348	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	316	TRP	0	-0.023	-0.040	22.700	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	317	ASN	0	0.068	0.074	27.062	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	318	ASN	0	-0.090	-0.057	26.708	0.002	0.002	0.000	0.000	0.000	0.000
211	A	319	VAL	0	0.040	0.035	26.442	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	320	VAL	0	-0.040	0.001	29.697	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	321	ASP	-1	-0.763	-0.877	32.268	0.073	0.073	0.000	0.000	0.000	0.000
214	A	322	ARG	1	0.883	0.955	26.678	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	323	ILE	0	-0.037	-0.016	32.379	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	324	GLY	0	-0.031	-0.015	35.281	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	325	ILE	0	-0.024	0.001	35.871	0.000	0.000	0.000	0.000	0.000	0.000
218	A	326	ASN	0	0.017	0.005	37.004	0.012	0.012	0.000	0.000	0.000	0.000
219	A	327	ILE	0	0.059	0.023	33.954	0.000	0.000	0.000	0.000	0.000	0.000
220	A	328	LYS	1	0.865	0.944	38.168	-0.094	-0.094	0.000	0.000	0.000	0.000
221	A	329	ILE	0	-0.053	-0.033	40.190	0.000	0.000	0.000	0.000	0.000	0.000
222	A	330	GLU	-1	-0.795	-0.905	40.663	0.051	0.051	0.000	0.000	0.000	0.000
223	A	331	PHE	0	-0.022	0.004	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	332	PRO	0	0.072	0.028	39.509	0.009	0.009	0.000	0.000	0.000	0.000
225	A	333	GLU	-1	-0.755	-0.882	40.045	0.121	0.121	0.000	0.000	0.000	0.000
226	A	334	VAL	0	0.024	0.002	34.733	0.012	0.012	0.000	0.000	0.000	0.000
227	A	335	TYR	0	-0.026	-0.018	35.523	0.012	0.012	0.000	0.000	0.000	0.000
228	A	336	LYS	1	0.798	0.890	36.276	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	337	TRP	0	0.040	0.030	31.659	0.009	0.009	0.000	0.000	0.000	0.000
230	A	338	THR	0	0.000	-0.008	30.683	0.017	0.017	0.000	0.000	0.000	0.000
231	A	339	LYS	1	0.879	0.937	31.910	-0.118	-0.118	0.000	0.000	0.000	0.000
232	A	340	HIS	0	-0.007	-0.014	33.659	0.019	0.019	0.000	0.000	0.000	0.000
233	A	341	MET	0	-0.039	0.008	28.617	0.026	0.026	0.000	0.000	0.000	0.000
234	A	342	MET	0	-0.017	-0.012	27.720	0.026	0.026	0.000	0.000	0.000	0.000
235	A	343	ARG	1	0.904	0.960	29.432	-0.165	-0.165	0.000	0.000	0.000	0.000
236	A	344	ARG	1	0.902	0.958	27.252	-0.329	-0.329	0.000	0.000	0.000	0.000
237	A	345	PRO	0	0.057	0.021	27.084	0.014	0.014	0.000	0.000	0.000	0.000
238	A	346	ALA	0	0.014	0.012	22.607	0.018	0.018	0.000	0.000	0.000	0.000
239	A	347	VAL	0	0.040	0.020	22.580	0.033	0.033	0.000	0.000	0.000	0.000
240	A	348	ILE	0	-0.016	0.010	23.633	0.002	0.002	0.000	0.000	0.000	0.000
241	A	349	LYS	1	0.856	0.908	18.979	-0.702	-0.702	0.000	0.000	0.000	0.000
242	A	350	ALA	0	0.011	0.008	19.465	0.044	0.044	0.000	0.000	0.000	0.000
243	A	351	LEU	0	-0.043	-0.024	19.723	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	352	ARG	1	0.886	0.973	20.071	-0.463	-0.463	0.000	0.000	0.000	0.000
245	A	353	GLY	0	-0.002	0.008	16.786	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:GLN)