FMO DATABASE

FMODB ID: 5277Z

Calculation Name: 1JJO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JJO

Chain ID: C

ChEMBL ID:

UniProt ID: O35684

Base Structure: X-ray

Registration Date: 2023-09-20

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2873998.518441
FMO2-HF: Nuclear repulsion	2776301.815304
FMO2-HF: Total energy	-97696.703137
FMO2-MP2: Total energy	-97980.17328

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(C:107:GLU)

Summations of interaction energy for fragment #1(C:107:GLU)

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.
141.371	137.283	37.197	-18.4	-14.709	0.001

Interaction energy analysis for fragmet #1(C:107:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.880 / q_NPA : -0.935

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	C	109	GLN	0	-0.026	-0.019	2.048	-9.584	-8.660	5.662	-3.342	-3.245	-0.014
4	C	110	TYR	0	-0.051	-0.049	1.572	-36.571	-44.782	22.137	-8.818	-5.108	0.074
5	C	111	VAL	0	-0.052	-0.015	5.971	4.271	4.271	0.000	0.000	0.000	0.000
6	C	112	MET	0	0.065	0.035	3.733	-9.363	-8.785	0.010	-0.197	-0.390	0.001
7	C	113	LYS	1	0.929	0.974	5.621	-41.188	-41.104	-0.001	0.000	-0.083	0.000
8	C	114	LEU	0	0.036	0.020	7.987	-2.683	-2.683	0.000	0.000	0.000	0.000
9	C	115	ALA	0	0.003	0.010	10.220	0.119	0.119	0.000	0.000	0.000	0.000
10	C	116	ASN	0	0.022	0.010	13.463	0.329	0.329	0.000	0.000	0.000	0.000
11	C	117	SER	0	0.006	0.002	16.747	-0.282	-0.282	0.000	0.000	0.000	0.000
12	C	118	LEU	0	-0.055	-0.024	20.278	-0.178	-0.178	0.000	0.000	0.000	0.000
13	C	119	PHE	0	0.010	0.016	22.630	-0.225	-0.225	0.000	0.000	0.000	0.000
14	C	120	VAL	0	-0.007	-0.016	26.733	-0.195	-0.195	0.000	0.000	0.000	0.000
15	C	121	GLN	0	0.056	0.022	30.022	0.161	0.161	0.000	0.000	0.000	0.000
16	C	122	ASN	0	-0.039	-0.035	32.976	-0.337	-0.337	0.000	0.000	0.000	0.000
17	C	123	GLY	0	-0.022	-0.007	34.324	-0.071	-0.071	0.000	0.000	0.000	0.000
18	C	124	PHE	0	-0.055	-0.016	33.616	-0.219	-0.219	0.000	0.000	0.000	0.000
19	C	125	HIS	0	-0.027	-0.015	34.182	0.132	0.132	0.000	0.000	0.000	0.000
20	C	126	VAL	0	0.023	0.004	29.878	-0.112	-0.112	0.000	0.000	0.000	0.000
21	C	127	ASN	0	-0.030	-0.026	31.106	0.028	0.028	0.000	0.000	0.000	0.000
22	C	128	GLU	-1	-0.717	-0.854	28.709	11.828	11.828	0.000	0.000	0.000	0.000
23	C	129	GLU	-1	-0.899	-0.932	28.017	10.606	10.606	0.000	0.000	0.000	0.000
24	C	130	PHE	0	-0.013	-0.011	25.813	0.482	0.482	0.000	0.000	0.000	0.000
25	C	131	LEU	0	0.012	0.011	24.903	0.623	0.623	0.000	0.000	0.000	0.000
26	C	132	GLN	0	-0.011	-0.024	23.661	0.893	0.893	0.000	0.000	0.000	0.000
27	C	133	MET	0	-0.024	-0.006	22.073	0.765	0.765	0.000	0.000	0.000	0.000
28	C	134	LEU	0	-0.006	0.002	20.413	0.904	0.904	0.000	0.000	0.000	0.000
29	C	135	LYS	1	0.822	0.895	18.917	-11.574	-11.574	0.000	0.000	0.000	0.000
30	C	136	MET	0	-0.051	-0.020	17.985	0.492	0.492	0.000	0.000	0.000	0.000
31	C	137	TYR	0	-0.035	-0.026	16.277	1.043	1.043	0.000	0.000	0.000	0.000
32	C	138	PHE	0	-0.011	-0.003	15.242	0.930	0.930	0.000	0.000	0.000	0.000
33	C	139	ASN	0	-0.049	-0.021	13.536	1.302	1.302	0.000	0.000	0.000	0.000
34	C	140	ALA	0	-0.012	0.012	15.543	0.071	0.071	0.000	0.000	0.000	0.000
35	C	141	GLU	-1	-0.787	-0.866	18.208	16.191	16.191	0.000	0.000	0.000	0.000
36	C	142	VAL	0	-0.038	-0.026	20.470	-0.327	-0.327	0.000	0.000	0.000	0.000
37	C	143	ASN	0	-0.026	0.000	22.192	-0.777	-0.777	0.000	0.000	0.000	0.000
38	C	144	HIS	0	0.015	0.006	25.820	-0.468	-0.468	0.000	0.000	0.000	0.000
39	C	145	VAL	0	-0.012	-0.003	29.014	0.018	0.018	0.000	0.000	0.000	0.000
40	C	146	ASP	-1	-0.787	-0.869	31.724	8.401	8.401	0.000	0.000	0.000	0.000
41	C	147	PHE	0	0.010	-0.008	29.258	0.003	0.003	0.000	0.000	0.000	0.000
42	C	148	SER	0	-0.052	-0.026	34.795	-0.138	-0.138	0.000	0.000	0.000	0.000
43	C	149	GLN	0	-0.061	-0.031	35.911	-0.254	-0.254	0.000	0.000	0.000	0.000
44	C	150	ASN	0	-0.001	-0.008	35.278	0.146	0.146	0.000	0.000	0.000	0.000
45	C	151	VAL	0	0.034	0.004	34.011	0.303	0.303	0.000	0.000	0.000	0.000
46	C	152	ALA	0	-0.001	0.008	33.443	0.270	0.270	0.000	0.000	0.000	0.000
47	C	153	VAL	0	0.023	0.021	29.971	0.369	0.369	0.000	0.000	0.000	0.000
48	C	154	ALA	0	0.006	0.020	29.367	0.444	0.444	0.000	0.000	0.000	0.000
49	C	155	ASN	0	-0.011	-0.016	28.642	0.439	0.439	0.000	0.000	0.000	0.000
50	C	156	SER	0	-0.030	-0.026	27.803	0.393	0.393	0.000	0.000	0.000	0.000
51	C	157	ILE	0	-0.001	-0.002	24.055	0.523	0.523	0.000	0.000	0.000	0.000
52	C	158	ASN	0	0.058	0.045	23.714	1.035	1.035	0.000	0.000	0.000	0.000
53	C	159	LYS	1	0.882	0.926	22.979	-13.014	-13.014	0.000	0.000	0.000	0.000
54	C	160	TRP	0	-0.035	-0.034	16.986	0.618	0.618	0.000	0.000	0.000	0.000
55	C	161	VAL	0	0.051	0.009	19.105	1.050	1.050	0.000	0.000	0.000	0.000
56	C	162	GLU	-1	-0.861	-0.881	18.851	14.160	14.160	0.000	0.000	0.000	0.000
57	C	163	ASN	0	-0.083	-0.040	18.021	-0.100	-0.100	0.000	0.000	0.000	0.000
58	C	164	TYR	0	-0.079	-0.068	13.803	1.464	1.464	0.000	0.000	0.000	0.000
59	C	165	THR	0	-0.026	-0.032	14.488	1.305	1.305	0.000	0.000	0.000	0.000
60	C	166	ASN	0	-0.031	-0.018	15.109	-0.799	-0.799	0.000	0.000	0.000	0.000
61	C	167	SER	0	-0.044	-0.027	17.003	-1.024	-1.024	0.000	0.000	0.000	0.000
62	C	168	LEU	0	-0.001	0.011	15.874	-1.030	-1.030	0.000	0.000	0.000	0.000
63	C	169	LEU	0	-0.035	-0.014	18.064	-0.680	-0.680	0.000	0.000	0.000	0.000
64	C	170	LYS	1	0.855	0.914	21.103	-13.567	-13.567	0.000	0.000	0.000	0.000
65	C	171	ASP	-1	-0.919	-0.956	24.299	11.229	11.229	0.000	0.000	0.000	0.000
66	C	172	LEU	0	-0.068	-0.034	21.844	0.402	0.402	0.000	0.000	0.000	0.000
67	C	173	VAL	0	-0.011	-0.011	24.876	-0.207	-0.207	0.000	0.000	0.000	0.000
68	C	174	SER	0	0.036	0.018	27.793	-0.150	-0.150	0.000	0.000	0.000	0.000
69	C	175	PRO	0	-0.046	-0.048	31.477	-0.019	-0.019	0.000	0.000	0.000	0.000
70	C	176	GLU	-1	-0.901	-0.950	34.533	8.407	8.407	0.000	0.000	0.000	0.000
71	C	177	ASP	-1	-0.840	-0.906	30.154	10.769	10.769	0.000	0.000	0.000	0.000
72	C	178	PHE	0	-0.047	-0.028	29.187	0.167	0.167	0.000	0.000	0.000	0.000
73	C	179	ASP	-1	-0.806	-0.919	34.381	8.022	8.022	0.000	0.000	0.000	0.000
74	C	179	GLY	0	-0.030	-0.006	37.465	0.141	0.141	0.000	0.000	0.000	0.000
75	C	179	VAL	0	-0.070	-0.034	39.027	-0.065	-0.065	0.000	0.000	0.000	0.000
76	C	180	THR	0	-0.020	-0.002	32.518	0.222	0.222	0.000	0.000	0.000	0.000
77	C	181	ASN	0	-0.056	-0.030	34.052	-0.135	-0.135	0.000	0.000	0.000	0.000
78	C	182	LEU	0	-0.022	-0.013	28.387	0.156	0.156	0.000	0.000	0.000	0.000
79	C	183	ALA	0	0.032	0.027	27.070	-0.196	-0.196	0.000	0.000	0.000	0.000
80	C	184	LEU	0	-0.029	-0.002	22.673	0.240	0.240	0.000	0.000	0.000	0.000
81	C	185	ILE	0	0.004	0.000	19.798	-0.284	-0.284	0.000	0.000	0.000	0.000
82	C	186	ASN	0	-0.053	-0.039	13.614	0.160	0.160	0.000	0.000	0.000	0.000
83	C	187	ALA	0	0.026	0.017	15.443	-1.122	-1.122	0.000	0.000	0.000	0.000
84	C	188	VAL	0	-0.014	-0.011	9.779	1.871	1.871	0.000	0.000	0.000	0.000
85	C	189	TYR	0	-0.057	-0.057	10.414	-1.345	-1.345	0.000	0.000	0.000	0.000
86	C	190	PHE	0	-0.014	-0.009	7.061	4.149	4.149	0.000	0.000	0.000	0.000
87	C	191	LYS	1	0.917	0.956	8.496	-26.326	-26.326	0.000	0.000	0.000	0.000
88	C	192	GLY	0	0.039	0.028	8.743	4.425	4.425	0.000	0.000	0.000	0.000
89	C	193	ASN	0	-0.028	-0.031	10.083	-3.105	-3.105	0.000	0.000	0.000	0.000
90	C	194	TRP	0	-0.004	-0.013	10.998	1.957	1.957	0.000	0.000	0.000	0.000
91	C	195	LYS	1	0.743	0.848	7.381	-25.724	-25.724	0.000	0.000	0.000	0.000
92	C	196	SER	0	-0.060	-0.032	12.044	-1.012	-1.012	0.000	0.000	0.000	0.000
93	C	197	GLN	0	-0.026	0.008	13.972	-0.589	-0.589	0.000	0.000	0.000	0.000
94	C	198	PHE	0	0.009	0.008	17.283	-0.912	-0.912	0.000	0.000	0.000	0.000
95	C	199	ARG	1	0.853	0.901	20.988	-11.497	-11.497	0.000	0.000	0.000	0.000
96	C	200	PRO	0	0.062	0.038	23.139	-0.359	-0.359	0.000	0.000	0.000	0.000
97	C	201	GLU	-1	-0.813	-0.894	25.928	11.094	11.094	0.000	0.000	0.000	0.000
98	C	202	ASN	0	-0.093	-0.051	25.914	-0.759	-0.759	0.000	0.000	0.000	0.000
99	C	203	THR	0	-0.015	-0.022	26.057	-0.161	-0.161	0.000	0.000	0.000	0.000
100	C	204	ARG	1	0.775	0.884	28.668	-10.223	-10.223	0.000	0.000	0.000	0.000
101	C	205	THR	0	-0.028	-0.013	31.430	0.296	0.296	0.000	0.000	0.000	0.000
102	C	206	PHE	0	-0.010	-0.005	32.039	-0.225	-0.225	0.000	0.000	0.000	0.000
103	C	207	SER	0	0.018	-0.001	34.000	0.127	0.127	0.000	0.000	0.000	0.000
104	C	208	PHE	0	-0.046	-0.020	29.261	0.105	0.105	0.000	0.000	0.000	0.000
105	C	209	THR	0	0.027	0.011	33.153	-0.069	-0.069	0.000	0.000	0.000	0.000
106	C	210	LYS	1	0.846	0.930	32.146	-9.058	-9.058	0.000	0.000	0.000	0.000
107	C	211	ASP	-1	-0.810	-0.936	32.275	9.605	9.605	0.000	0.000	0.000	0.000
108	C	212	ASP	-1	-0.911	-0.925	35.318	8.367	8.367	0.000	0.000	0.000	0.000
109	C	213	GLU	-1	-0.941	-0.948	37.800	7.222	7.222	0.000	0.000	0.000	0.000
110	C	214	SER	0	-0.072	-0.060	37.791	-0.169	-0.169	0.000	0.000	0.000	0.000
111	C	215	GLU	-1	-0.901	-0.934	36.924	8.243	8.243	0.000	0.000	0.000	0.000
112	C	216	VAL	0	-0.032	-0.018	32.475	-0.054	-0.054	0.000	0.000	0.000	0.000
113	C	217	GLN	0	-0.043	-0.025	33.956	0.204	0.204	0.000	0.000	0.000	0.000
114	C	218	ILE	0	0.026	0.012	28.467	0.142	0.142	0.000	0.000	0.000	0.000
115	C	219	PRO	0	-0.017	-0.009	27.789	-0.223	-0.223	0.000	0.000	0.000	0.000
116	C	220	MET	0	0.024	0.029	27.567	0.643	0.643	0.000	0.000	0.000	0.000
117	C	221	MET	0	-0.021	0.013	20.767	-0.274	-0.274	0.000	0.000	0.000	0.000
118	C	222	TYR	0	-0.071	-0.061	25.622	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	223	GLN	0	-0.011	-0.009	18.537	-0.010	-0.010	0.000	0.000	0.000	0.000
120	C	224	GLN	0	-0.024	-0.023	23.869	-0.030	-0.030	0.000	0.000	0.000	0.000
121	C	225	GLY	0	0.001	0.003	20.014	0.103	0.103	0.000	0.000	0.000	0.000
122	C	226	GLU	-1	-0.858	-0.920	17.975	12.694	12.694	0.000	0.000	0.000	0.000
123	C	227	PHE	0	0.000	0.007	16.301	0.990	0.990	0.000	0.000	0.000	0.000
124	C	228	TYR	0	0.048	0.017	12.039	-1.202	-1.202	0.000	0.000	0.000	0.000
125	C	229	TYR	0	-0.044	-0.063	18.376	0.172	0.172	0.000	0.000	0.000	0.000
126	C	230	GLY	0	0.012	0.004	22.005	-0.140	-0.140	0.000	0.000	0.000	0.000
127	C	231	GLU	-1	-0.876	-0.900	24.771	10.301	10.301	0.000	0.000	0.000	0.000
128	C	232	PHE	0	-0.008	-0.002	23.601	-0.120	-0.120	0.000	0.000	0.000	0.000
129	C	233	SER	0	-0.004	-0.005	29.421	-0.091	-0.091	0.000	0.000	0.000	0.000
130	C	234	ASP	-1	-0.809	-0.896	32.143	9.114	9.114	0.000	0.000	0.000	0.000
131	C	235	GLY	0	-0.022	-0.011	34.225	-0.192	-0.192	0.000	0.000	0.000	0.000
132	C	235	SER	0	-0.064	-0.033	37.288	-0.327	-0.327	0.000	0.000	0.000	0.000
133	C	235	ASN	0	-0.012	-0.020	38.449	-0.090	-0.090	0.000	0.000	0.000	0.000
134	C	235	GLU	-1	-0.910	-0.950	39.437	7.176	7.176	0.000	0.000	0.000	0.000
135	C	235	ALA	0	0.006	0.024	39.646	-0.058	-0.058	0.000	0.000	0.000	0.000
136	C	235	GLY	0	-0.032	-0.021	38.097	0.176	0.176	0.000	0.000	0.000	0.000
137	C	235	GLY	0	-0.057	-0.031	36.210	0.239	0.239	0.000	0.000	0.000	0.000
138	C	236	ILE	0	-0.018	-0.005	31.738	0.081	0.081	0.000	0.000	0.000	0.000
139	C	237	TYR	0	0.006	0.003	26.748	-0.042	-0.042	0.000	0.000	0.000	0.000
140	C	238	GLN	0	-0.018	-0.022	26.477	0.053	0.053	0.000	0.000	0.000	0.000
141	C	239	VAL	0	0.006	0.002	21.276	0.159	0.159	0.000	0.000	0.000	0.000
142	C	240	LEU	0	-0.036	-0.010	19.676	-0.216	-0.216	0.000	0.000	0.000	0.000
143	C	241	GLU	-1	-0.830	-0.903	13.502	20.745	20.745	0.000	0.000	0.000	0.000
144	C	242	ILE	0	-0.035	-0.013	14.920	-0.339	-0.339	0.000	0.000	0.000	0.000
145	C	243	PRO	0	0.033	0.021	10.226	0.843	0.843	0.000	0.000	0.000	0.000
146	C	244	TYR	0	0.024	0.000	7.993	-1.541	-1.541	0.000	0.000	0.000	0.000
147	C	245	GLU	-1	-0.890	-0.945	7.507	24.792	24.792	0.000	0.000	0.000	0.000
148	C	246	GLY	0	-0.002	0.011	3.695	-1.653	-1.565	0.002	-0.047	-0.043	0.000
149	C	246	ASP	-1	-0.893	-0.945	4.381	27.314	27.437	-0.001	-0.004	-0.118	0.000
150	C	247	GLU	-1	-0.865	-0.919	2.003	32.540	34.723	9.389	-5.988	-5.584	-0.060
151	C	248	ILE	0	-0.038	-0.009	5.090	-2.161	-2.018	-0.001	-0.004	-0.138	0.000
152	C	249	SER	0	-0.032	-0.047	7.854	-1.366	-1.366	0.000	0.000	0.000	0.000
153	C	250	MET	0	-0.040	0.006	11.428	0.347	0.347	0.000	0.000	0.000	0.000
154	C	251	MET	0	-0.024	-0.018	14.419	-0.786	-0.786	0.000	0.000	0.000	0.000
155	C	252	LEU	0	-0.020	-0.007	17.238	-0.244	-0.244	0.000	0.000	0.000	0.000
156	C	253	ALA	0	0.012	-0.004	20.892	-0.092	-0.092	0.000	0.000	0.000	0.000
157	C	254	LEU	0	-0.007	0.004	24.114	-0.072	-0.072	0.000	0.000	0.000	0.000
158	C	255	SER	0	-0.009	-0.011	27.280	-0.050	-0.050	0.000	0.000	0.000	0.000
159	C	256	ARG	1	0.868	0.921	30.968	-8.777	-8.777	0.000	0.000	0.000	0.000
160	C	257	GLN	0	0.003	-0.022	33.963	0.065	0.065	0.000	0.000	0.000	0.000
161	C	258	GLU	-1	-0.902	-0.938	35.416	8.016	8.016	0.000	0.000	0.000	0.000
162	C	258	VAL	0	-0.054	-0.026	34.761	-0.212	-0.212	0.000	0.000	0.000	0.000
163	C	259	PRO	0	0.050	0.035	34.204	0.280	0.280	0.000	0.000	0.000	0.000
164	C	260	LEU	0	0.057	0.054	26.441	0.006	0.006	0.000	0.000	0.000	0.000
165	C	261	ALA	0	0.049	0.021	30.497	0.136	0.136	0.000	0.000	0.000	0.000
166	C	262	THR	0	-0.126	-0.076	32.466	-0.169	-0.169	0.000	0.000	0.000	0.000
167	C	263	LEU	0	-0.013	-0.007	27.127	-0.094	-0.094	0.000	0.000	0.000	0.000
168	C	264	GLU	-1	-0.891	-0.960	27.581	10.945	10.945	0.000	0.000	0.000	0.000
169	C	265	PRO	0	-0.044	-0.020	28.596	0.226	0.226	0.000	0.000	0.000	0.000
170	C	266	LEU	0	-0.054	-0.025	29.202	-0.171	-0.171	0.000	0.000	0.000	0.000
171	C	267	LEU	0	-0.035	0.002	23.635	0.288	0.288	0.000	0.000	0.000	0.000
172	C	268	LYS	1	0.905	0.936	25.163	-10.885	-10.885	0.000	0.000	0.000	0.000
173	C	269	ALA	0	0.049	0.016	21.323	0.255	0.255	0.000	0.000	0.000	0.000
174	C	270	GLN	0	0.049	0.019	21.420	0.071	0.071	0.000	0.000	0.000	0.000
175	C	271	LEU	0	0.008	0.013	23.572	-0.111	-0.111	0.000	0.000	0.000	0.000
176	C	272	ILE	0	0.001	0.016	17.596	0.096	0.096	0.000	0.000	0.000	0.000
177	C	273	GLU	-1	-0.939	-0.964	17.348	17.302	17.302	0.000	0.000	0.000	0.000
178	C	274	GLU	-1	-0.878	-0.953	19.905	12.721	12.721	0.000	0.000	0.000	0.000
179	C	275	TRP	0	-0.021	-0.003	19.461	-0.542	-0.542	0.000	0.000	0.000	0.000
180	C	276	ALA	0	0.061	0.027	16.218	-0.184	-0.184	0.000	0.000	0.000	0.000
181	C	277	ASN	0	-0.087	-0.044	18.075	0.468	0.468	0.000	0.000	0.000	0.000
182	C	278	SER	0	-0.076	-0.053	20.724	-0.744	-0.744	0.000	0.000	0.000	0.000
183	C	279	VAL	0	-0.055	-0.002	17.962	-0.581	-0.581	0.000	0.000	0.000	0.000
184	C	280	LYS	1	0.897	0.938	19.224	-10.687	-10.687	0.000	0.000	0.000	0.000
185	C	281	LYS	1	0.908	0.965	13.727	-17.661	-17.661	0.000	0.000	0.000	0.000
186	C	282	GLN	0	-0.026	-0.008	19.573	-0.959	-0.959	0.000	0.000	0.000	0.000
187	C	283	LYS	1	0.803	0.907	21.430	-11.658	-11.658	0.000	0.000	0.000	0.000
188	C	284	VAL	0	0.004	0.016	21.812	-0.519	-0.519	0.000	0.000	0.000	0.000
189	C	285	GLU	-1	-0.824	-0.895	23.514	10.562	10.562	0.000	0.000	0.000	0.000
190	C	286	VAL	0	-0.035	-0.016	21.422	-0.132	-0.132	0.000	0.000	0.000	0.000
191	C	287	TYR	0	0.021	-0.004	24.884	-0.146	-0.146	0.000	0.000	0.000	0.000
192	C	288	LEU	0	0.030	0.015	19.953	0.001	0.001	0.000	0.000	0.000	0.000
193	C	289	PRO	0	0.015	0.008	24.371	-0.102	-0.102	0.000	0.000	0.000	0.000
194	C	290	ARG	1	0.846	0.880	23.063	-11.796	-11.796	0.000	0.000	0.000	0.000
195	C	291	PHE	0	-0.060	-0.035	20.105	-0.635	-0.635	0.000	0.000	0.000	0.000
196	C	292	THR	0	-0.007	-0.010	21.171	0.573	0.573	0.000	0.000	0.000	0.000
197	C	293	VAL	0	-0.022	-0.014	21.652	-0.766	-0.766	0.000	0.000	0.000	0.000
198	C	294	GLU	-1	-0.873	-0.939	21.361	13.925	13.925	0.000	0.000	0.000	0.000
199	C	295	GLN	0	-0.038	-0.016	22.474	-0.370	-0.370	0.000	0.000	0.000	0.000
200	C	296	GLU	-1	-0.873	-0.941	23.095	12.419	12.419	0.000	0.000	0.000	0.000
201	C	297	ILE	0	-0.033	-0.015	22.819	-0.509	-0.509	0.000	0.000	0.000	0.000
202	C	298	ASP	-1	-0.831	-0.932	25.824	10.988	10.988	0.000	0.000	0.000	0.000
203	C	299	LEU	0	0.023	-0.008	22.027	-0.184	-0.184	0.000	0.000	0.000	0.000
204	C	300	LYS	1	0.857	0.935	26.676	-9.479	-9.479	0.000	0.000	0.000	0.000
205	C	301	ASP	-1	-0.826	-0.920	29.865	9.357	9.357	0.000	0.000	0.000	0.000
206	C	302	ILE	0	0.028	0.017	24.823	-0.172	-0.172	0.000	0.000	0.000	0.000
207	C	303	LEU	0	0.011	0.008	24.192	0.080	0.080	0.000	0.000	0.000	0.000
208	C	304	LYS	1	0.835	0.924	28.039	-9.388	-9.388	0.000	0.000	0.000	0.000
209	C	305	ALA	0	-0.050	-0.028	31.383	-0.211	-0.211	0.000	0.000	0.000	0.000
210	C	306	LEU	0	-0.015	-0.002	25.094	-0.048	-0.048	0.000	0.000	0.000	0.000
211	C	307	GLY	0	-0.018	0.004	28.813	0.140	0.140	0.000	0.000	0.000	0.000
212	C	308	VAL	0	-0.028	-0.015	25.942	-0.134	-0.134	0.000	0.000	0.000	0.000
213	C	309	THR	0	-0.052	-0.048	29.320	-0.263	-0.263	0.000	0.000	0.000	0.000
214	C	310	GLU	-1	-0.877	-0.914	30.203	9.209	9.209	0.000	0.000	0.000	0.000
215	C	328	PHE	0	-0.036	-0.031	32.141	0.019	0.019	0.000	0.000	0.000	0.000
216	C	329	LEU	0	-0.013	0.001	28.243	-0.093	-0.093	0.000	0.000	0.000	0.000
217	C	330	SER	0	-0.008	-0.012	31.859	-0.159	-0.159	0.000	0.000	0.000	0.000
218	C	331	LYS	1	0.837	0.916	30.107	-10.876	-10.876	0.000	0.000	0.000	0.000
219	C	332	ALA	0	-0.005	-0.010	26.146	0.273	0.273	0.000	0.000	0.000	0.000
220	C	333	VAL	0	0.007	0.017	24.924	-0.362	-0.362	0.000	0.000	0.000	0.000
221	C	334	HIS	0	0.002	0.000	17.832	0.560	0.560	0.000	0.000	0.000	0.000
222	C	335	LYS	1	0.874	0.947	21.077	-13.582	-13.582	0.000	0.000	0.000	0.000
223	C	336	SER	0	0.002	-0.014	17.574	0.920	0.920	0.000	0.000	0.000	0.000
224	C	337	CYS	0	-0.020	0.002	17.778	-0.731	-0.731	0.000	0.000	0.000	0.000
225	C	338	ILE	0	0.012	0.007	15.378	1.463	1.463	0.000	0.000	0.000	0.000
226	C	339	GLU	-1	-0.936	-0.953	17.190	13.927	13.927	0.000	0.000	0.000	0.000
227	C	340	VAL	0	-0.021	0.004	17.214	1.267	1.267	0.000	0.000	0.000	0.000
228	C	341	ASN	0	0.014	-0.040	18.389	-0.405	-0.405	0.000	0.000	0.000	0.000
229	C	342	GLU	-1	-0.683	-0.802	18.944	13.433	13.433	0.000	0.000	0.000	0.000
230	C	343	GLU	-1	-0.837	-0.915	16.747	15.964	15.964	0.000	0.000	0.000	0.000
231	C	344	GLY	0	-0.019	-0.029	14.560	1.246	1.246	0.000	0.000	0.000	0.000
232	C	345	SER	0	-0.038	0.007	13.134	-1.345	-1.345	0.000	0.000	0.000	0.000
233	C	346	GLU	-1	-0.798	-0.868	12.762	23.189	23.189	0.000	0.000	0.000	0.000
234	C	347	ALA	0	0.000	-0.005	12.736	-1.753	-1.753	0.000	0.000	0.000	0.000
235	C	348	ALA	0	0.004	0.006	12.866	1.916	1.916	0.000	0.000	0.000	0.000
236	C	349	ALA	0	-0.001	-0.004	14.633	-1.400	-1.400	0.000	0.000	0.000	0.000
237	C	350	ALA	0	0.018	0.013	15.793	0.975	0.975	0.000	0.000	0.000	0.000
238	C	351	SER	0	0.001	0.007	18.258	-0.926	-0.926	0.000	0.000	0.000	0.000
239	C	352	GLY	0	0.009	0.008	20.534	0.405	0.405	0.000	0.000	0.000	0.000
240	C	353	MET	0	-0.053	-0.021	22.848	-0.584	-0.584	0.000	0.000	0.000	0.000
241	C	354	ILE	0	0.016	0.013	25.889	0.102	0.102	0.000	0.000	0.000	0.000
242	C	355	ALA	0	0.034	0.008	29.186	-0.241	-0.241	0.000	0.000	0.000	0.000
243	C	356	ILE	0	0.030	0.012	31.576	-0.096	-0.096	0.000	0.000	0.000	0.000
244	C	357	SER	0	-0.005	0.001	33.008	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:107:GLU)