FMO DATABASE

FMODB ID: MN76Z

Calculation Name: 5GUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P05096

Base Structure: X-ray

Registration Date: 2023-09-24

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4868095.811864
FMO2-HF: Nuclear repulsion	4738912.473563
FMO2-HF: Total energy	-129183.338301
FMO2-MP2: Total energy	-129561.852488

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:112:SER)

Summations of interaction energy for fragment #1(A:112:SER)

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.
-15.196	-13.08	8.239	-4.953	-5.403	-0.035

Interaction energy analysis for fragmet #1(A:112:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.007

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	114	GLU	-1	-0.879	-0.958	3.009	-5.389	-3.185	0.037	-0.860	-1.382	0.001
4	A	115	GLN	0	0.031	0.018	1.907	-10.743	-11.113	8.203	-4.051	-3.782	-0.036
5	A	116	LYS	1	0.868	0.917	4.441	0.762	1.044	-0.001	-0.042	-0.239	0.000
6	A	117	MET	0	-0.028	-0.005	6.576	0.290	0.290	0.000	0.000	0.000	0.000
7	A	118	ALA	0	0.046	0.036	7.954	0.235	0.235	0.000	0.000	0.000	0.000
8	A	119	GLU	-1	-0.828	-0.900	6.364	-0.825	-0.825	0.000	0.000	0.000	0.000
9	A	120	ALA	0	0.007	0.005	10.581	0.166	0.166	0.000	0.000	0.000	0.000
10	A	121	HIS	0	0.002	-0.002	12.207	0.155	0.155	0.000	0.000	0.000	0.000
11	A	122	GLU	-1	-0.738	-0.865	13.547	-0.434	-0.434	0.000	0.000	0.000	0.000
12	A	123	LEU	0	-0.066	-0.033	14.712	0.080	0.080	0.000	0.000	0.000	0.000
13	A	124	LEU	0	0.006	-0.008	16.471	0.054	0.054	0.000	0.000	0.000	0.000
14	A	125	LYS	1	0.826	0.933	18.107	0.447	0.447	0.000	0.000	0.000	0.000
15	A	126	LYS	1	0.861	0.921	16.921	0.439	0.439	0.000	0.000	0.000	0.000
16	A	127	PHE	0	0.000	-0.002	20.691	0.030	0.030	0.000	0.000	0.000	0.000
17	A	128	TYR	0	0.056	0.011	20.337	0.017	0.017	0.000	0.000	0.000	0.000
18	A	129	HIS	0	-0.040	-0.015	24.006	0.013	0.013	0.000	0.000	0.000	0.000
19	A	130	HIS	0	0.027	0.020	25.275	0.005	0.005	0.000	0.000	0.000	0.000
20	A	131	LEU	0	-0.034	-0.020	25.692	0.013	0.013	0.000	0.000	0.000	0.000
21	A	132	LEU	0	-0.039	0.007	28.454	0.010	0.010	0.000	0.000	0.000	0.000
22	A	133	ILE	0	-0.046	-0.017	30.071	0.007	0.007	0.000	0.000	0.000	0.000
23	A	134	ASN	0	-0.019	-0.017	29.024	0.007	0.007	0.000	0.000	0.000	0.000
24	A	135	THR	0	-0.058	-0.047	30.256	0.010	0.010	0.000	0.000	0.000	0.000
25	A	136	LYS	1	0.964	0.975	33.190	0.010	0.010	0.000	0.000	0.000	0.000
26	A	137	GLU	-1	-0.879	-0.942	32.666	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	138	GLY	0	-0.001	0.009	32.348	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	139	GLN	0	-0.040	-0.020	32.963	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	140	GLU	-1	-0.923	-0.952	36.408	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	141	ALA	0	-0.010	-0.020	32.377	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	142	LEU	0	0.000	-0.008	34.307	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	143	ASP	-1	-0.804	-0.911	35.423	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	144	TYR	0	0.005	0.013	35.495	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	145	LEU	0	-0.036	-0.010	31.700	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	146	LEU	0	0.024	0.017	36.354	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	147	SER	0	-0.096	-0.058	39.264	0.002	0.002	0.000	0.000	0.000	0.000
37	A	148	ARG	1	0.884	0.931	37.392	0.064	0.064	0.000	0.000	0.000	0.000
38	A	149	GLY	0	0.039	0.029	39.354	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	150	PHE	0	-0.044	-0.022	32.085	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	151	THR	0	0.057	0.000	36.544	0.002	0.002	0.000	0.000	0.000	0.000
41	A	152	LYS	1	0.955	0.974	34.276	0.085	0.085	0.000	0.000	0.000	0.000
42	A	153	GLU	-1	-0.842	-0.899	33.313	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	154	LEU	0	0.044	0.032	32.435	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	155	ILE	0	-0.017	-0.014	30.178	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	156	ASN	0	-0.014	-0.016	28.865	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	157	GLU	-1	-0.859	-0.908	27.737	-0.194	-0.194	0.000	0.000	0.000	0.000
47	A	158	PHE	0	-0.008	-0.008	26.410	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	159	GLN	0	-0.045	-0.025	22.220	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	160	ILE	0	-0.011	0.014	24.686	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	161	GLY	0	0.045	0.004	25.797	0.003	0.003	0.000	0.000	0.000	0.000
51	A	162	TYR	0	-0.061	-0.044	26.816	0.006	0.006	0.000	0.000	0.000	0.000
52	A	163	ALA	0	0.010	0.006	24.757	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	164	LEU	0	0.050	0.014	26.569	0.005	0.005	0.000	0.000	0.000	0.000
54	A	165	ASP	-1	-0.871	-0.920	28.664	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	166	SER	0	-0.026	-0.022	28.129	0.007	0.007	0.000	0.000	0.000	0.000
56	A	167	TRP	0	0.025	-0.008	26.958	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	168	ASP	-1	-0.792	-0.881	24.355	0.081	0.081	0.000	0.000	0.000	0.000
58	A	169	PHE	0	0.067	0.038	23.649	0.013	0.013	0.000	0.000	0.000	0.000
59	A	170	ILE	0	0.003	-0.022	19.100	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	171	THR	0	0.021	-0.013	19.259	0.012	0.012	0.000	0.000	0.000	0.000
61	A	172	LYS	1	0.830	0.925	19.043	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	173	PHE	0	-0.051	-0.021	18.088	0.017	0.017	0.000	0.000	0.000	0.000
63	A	174	LEU	0	0.014	0.011	14.551	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	175	VAL	0	0.094	0.047	15.514	0.039	0.039	0.000	0.000	0.000	0.000
65	A	176	LYS	1	0.893	0.959	16.656	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	177	ARG	1	0.792	0.879	14.807	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	178	GLY	0	0.035	0.033	12.653	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	179	PHE	0	-0.052	-0.029	9.490	0.193	0.193	0.000	0.000	0.000	0.000
69	A	180	SER	0	0.037	0.016	10.609	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	181	GLU	-1	-0.804	-0.923	12.411	0.286	0.286	0.000	0.000	0.000	0.000
71	A	182	ALA	0	0.015	0.021	12.782	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	183	GLN	0	-0.049	-0.026	7.143	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	184	MET	0	0.034	0.015	10.645	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	185	GLU	-1	-0.788	-0.876	13.227	0.194	0.194	0.000	0.000	0.000	0.000
75	A	186	LYS	1	0.874	0.935	9.846	-0.762	-0.762	0.000	0.000	0.000	0.000
76	A	187	ALA	0	0.033	0.014	11.051	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	188	GLY	0	0.001	-0.008	12.039	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	189	LEU	0	-0.036	-0.004	13.884	0.022	0.022	0.000	0.000	0.000	0.000
79	A	190	LEU	0	-0.033	-0.012	16.703	0.014	0.014	0.000	0.000	0.000	0.000
80	A	191	ILE	0	-0.025	-0.021	18.235	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	192	ARG	1	0.835	0.904	16.947	-0.282	-0.282	0.000	0.000	0.000	0.000
82	A	193	ARG	1	0.818	0.888	21.117	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	194	GLU	-1	-0.914	-0.951	24.659	0.107	0.107	0.000	0.000	0.000	0.000
84	A	195	ASP	-1	-0.776	-0.853	26.641	0.145	0.145	0.000	0.000	0.000	0.000
85	A	196	GLY	0	-0.003	-0.002	24.330	0.007	0.007	0.000	0.000	0.000	0.000
86	A	197	SER	0	-0.109	-0.077	24.126	0.021	0.021	0.000	0.000	0.000	0.000
87	A	198	GLY	0	0.036	0.017	22.403	0.006	0.006	0.000	0.000	0.000	0.000
88	A	199	TYR	0	-0.037	-0.010	17.203	0.012	0.012	0.000	0.000	0.000	0.000
89	A	200	PHE	0	0.006	0.003	21.747	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	201	ASP	-1	-0.733	-0.845	21.678	0.042	0.042	0.000	0.000	0.000	0.000
91	A	202	ARG	1	0.887	0.950	18.838	0.023	0.023	0.000	0.000	0.000	0.000
92	A	203	PHE	0	-0.048	-0.043	19.033	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	204	ARG	1	0.892	0.955	24.197	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	205	ASN	0	0.051	0.027	27.663	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	206	ARG	1	0.792	0.894	26.738	0.046	0.046	0.000	0.000	0.000	0.000
96	A	207	VAL	0	0.058	0.030	28.076	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	208	MET	0	-0.113	-0.028	23.668	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	209	PHE	0	0.067	0.020	24.569	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	210	PRO	0	0.003	0.004	20.366	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	211	ILE	0	-0.024	-0.014	18.705	0.007	0.007	0.000	0.000	0.000	0.000
101	A	212	HIS	0	0.012	0.007	17.687	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	213	ASP	-1	-0.765	-0.890	15.191	-0.665	-0.665	0.000	0.000	0.000	0.000
103	A	214	HIS	0	-0.012	-0.016	17.315	0.062	0.062	0.000	0.000	0.000	0.000
104	A	215	HIS	0	-0.034	-0.013	15.361	0.069	0.069	0.000	0.000	0.000	0.000
105	A	216	GLY	0	0.001	0.000	17.529	0.028	0.028	0.000	0.000	0.000	0.000
106	A	217	ALA	0	-0.021	0.006	13.195	0.022	0.022	0.000	0.000	0.000	0.000
107	A	218	VAL	0	-0.086	-0.041	15.316	0.031	0.031	0.000	0.000	0.000	0.000
108	A	219	VAL	0	-0.021	-0.011	12.137	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	220	ALA	0	-0.015	-0.002	13.784	0.029	0.029	0.000	0.000	0.000	0.000
110	A	221	PHE	0	-0.003	-0.007	16.562	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	222	SER	0	0.009	-0.013	20.107	0.020	0.020	0.000	0.000	0.000	0.000
112	A	223	GLY	0	0.063	0.013	23.618	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	224	ARG	1	0.886	0.965	26.101	0.087	0.087	0.000	0.000	0.000	0.000
114	A	225	ALA	0	-0.005	-0.004	29.919	0.002	0.002	0.000	0.000	0.000	0.000
115	A	226	LEU	0	-0.009	0.012	31.697	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	227	GLY	0	0.102	0.053	34.621	0.006	0.006	0.000	0.000	0.000	0.000
117	A	228	SER	0	0.004	-0.015	36.038	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	229	GLN	0	-0.028	-0.001	31.014	0.002	0.002	0.000	0.000	0.000	0.000
119	A	230	GLN	0	-0.006	0.006	31.767	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	231	PRO	0	0.043	0.003	27.474	0.006	0.006	0.000	0.000	0.000	0.000
121	A	232	LYS	1	0.891	0.950	29.917	0.042	0.042	0.000	0.000	0.000	0.000
122	A	233	TYR	0	0.039	0.010	28.051	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	234	MET	0	-0.036	0.010	23.496	0.002	0.002	0.000	0.000	0.000	0.000
124	A	235	ASN	0	0.047	0.026	21.627	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	236	SER	0	0.028	0.009	16.624	0.033	0.033	0.000	0.000	0.000	0.000
126	A	237	PRO	0	-0.030	-0.003	16.369	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	238	GLU	-1	-0.791	-0.902	15.708	-0.266	-0.266	0.000	0.000	0.000	0.000
128	A	239	THR	0	-0.036	-0.007	11.671	0.015	0.015	0.000	0.000	0.000	0.000
129	A	240	PRO	0	0.006	-0.017	7.066	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	241	LEU	0	-0.032	-0.004	7.346	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	242	PHE	0	-0.009	-0.001	10.328	0.029	0.029	0.000	0.000	0.000	0.000
132	A	243	HIS	0	0.089	0.047	11.626	0.068	0.068	0.000	0.000	0.000	0.000
133	A	244	LYS	1	0.914	0.953	16.402	0.116	0.116	0.000	0.000	0.000	0.000
134	A	245	SER	0	-0.029	-0.017	19.000	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	246	LYS	1	0.852	0.926	14.723	0.405	0.405	0.000	0.000	0.000	0.000
136	A	247	LEU	0	-0.057	-0.012	17.281	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	248	LEU	0	0.018	0.005	20.031	0.034	0.034	0.000	0.000	0.000	0.000
138	A	249	TYR	0	0.036	0.000	22.935	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	250	ASN	0	0.016	-0.013	23.947	0.006	0.006	0.000	0.000	0.000	0.000
140	A	251	PHE	0	0.020	0.012	22.491	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	252	TYR	0	0.005	-0.006	21.169	0.017	0.017	0.000	0.000	0.000	0.000
142	A	253	LYS	1	0.767	0.888	23.225	0.222	0.222	0.000	0.000	0.000	0.000
143	A	254	ALA	0	0.031	0.021	26.430	0.013	0.013	0.000	0.000	0.000	0.000
144	A	255	ARG	1	0.891	0.947	24.612	0.322	0.322	0.000	0.000	0.000	0.000
145	A	256	LEU	0	-0.008	-0.012	27.829	0.010	0.010	0.000	0.000	0.000	0.000
146	A	257	HIS	0	0.026	0.013	30.335	0.020	0.020	0.000	0.000	0.000	0.000
147	A	258	ILE	0	-0.007	-0.009	29.035	0.009	0.009	0.000	0.000	0.000	0.000
148	A	259	ARG	1	0.946	0.977	31.580	0.206	0.206	0.000	0.000	0.000	0.000
149	A	260	LYS	1	0.868	0.936	33.638	0.147	0.147	0.000	0.000	0.000	0.000
150	A	261	GLN	0	-0.010	0.000	36.091	0.007	0.007	0.000	0.000	0.000	0.000
151	A	262	GLU	-1	-0.951	-0.959	36.594	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	263	ARG	1	0.760	0.839	36.337	0.120	0.120	0.000	0.000	0.000	0.000
153	A	264	ALA	0	-0.032	-0.024	31.804	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	265	VAL	0	0.006	0.015	33.386	0.009	0.009	0.000	0.000	0.000	0.000
155	A	266	LEU	0	-0.041	-0.016	28.905	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	267	PHE	0	0.049	0.010	31.302	0.010	0.010	0.000	0.000	0.000	0.000
157	A	268	GLU	-1	-0.835	-0.931	29.643	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	269	GLY	0	-0.010	-0.002	27.872	0.009	0.009	0.000	0.000	0.000	0.000
159	A	270	PHE	0	-0.019	-0.040	26.185	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	271	ALA	0	-0.018	-0.003	28.152	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	272	ASP	-1	-0.739	-0.881	31.673	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	273	VAL	0	-0.050	-0.015	28.939	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	274	ILE	0	-0.026	-0.008	28.790	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	275	SER	0	0.003	-0.032	32.317	0.000	0.000	0.000	0.000	0.000	0.000
165	A	276	ALA	0	0.033	0.037	34.463	0.005	0.005	0.000	0.000	0.000	0.000
166	A	277	VAL	0	-0.055	-0.029	31.213	0.001	0.001	0.000	0.000	0.000	0.000
167	A	278	SER	0	-0.025	-0.027	34.654	0.003	0.003	0.000	0.000	0.000	0.000
168	A	279	SER	0	-0.039	-0.012	37.130	0.009	0.009	0.000	0.000	0.000	0.000
169	A	280	ASP	-1	-0.833	-0.901	38.152	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	281	VAL	0	0.029	0.042	36.320	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	282	LYS	1	0.870	0.934	33.511	0.129	0.129	0.000	0.000	0.000	0.000
172	A	283	GLU	-1	-0.845	-0.914	32.229	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	284	SER	0	0.000	-0.013	32.174	0.002	0.002	0.000	0.000	0.000	0.000
174	A	285	ILE	0	-0.044	-0.028	27.231	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	286	ALA	0	0.035	0.024	27.101	0.015	0.015	0.000	0.000	0.000	0.000
176	A	287	THR	0	-0.002	0.015	25.519	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	288	MET	0	0.023	-0.001	22.641	0.009	0.009	0.000	0.000	0.000	0.000
178	A	289	GLY	0	0.014	0.010	23.711	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	290	THR	0	-0.075	-0.048	23.752	0.011	0.011	0.000	0.000	0.000	0.000
180	A	291	SER	0	0.073	0.057	26.575	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	292	LEU	0	0.025	0.021	27.107	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	293	THR	0	-0.005	-0.012	23.464	0.010	0.010	0.000	0.000	0.000	0.000
183	A	294	ASP	-1	-0.750	-0.886	26.668	-0.153	-0.153	0.000	0.000	0.000	0.000
184	A	295	ASP	-1	-0.862	-0.933	21.800	-0.241	-0.241	0.000	0.000	0.000	0.000
185	A	296	HIS	0	0.043	0.031	22.620	0.000	0.000	0.000	0.000	0.000	0.000
186	A	297	VAL	0	0.042	0.025	25.126	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	298	LYS	1	0.788	0.898	23.339	0.212	0.212	0.000	0.000	0.000	0.000
188	A	299	ILE	0	-0.059	-0.013	20.764	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	300	LEU	0	0.019	0.013	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	301	ARG	1	0.834	0.901	28.556	0.141	0.141	0.000	0.000	0.000	0.000
191	A	302	ARG	1	0.861	0.933	22.564	0.307	0.307	0.000	0.000	0.000	0.000
192	A	303	ASN	0	-0.085	-0.047	25.767	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	304	VAL	0	0.000	0.030	29.934	0.005	0.005	0.000	0.000	0.000	0.000
194	A	305	GLU	-1	-0.804	-0.877	33.265	-0.121	-0.121	0.000	0.000	0.000	0.000
195	A	306	GLU	-1	-0.823	-0.894	36.108	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	307	ILE	0	-0.041	-0.028	32.413	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	308	ILE	0	0.013	0.013	36.001	0.007	0.007	0.000	0.000	0.000	0.000
198	A	309	LEU	0	-0.022	-0.005	34.421	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	310	CYS	0	-0.001	0.002	35.972	0.008	0.008	0.000	0.000	0.000	0.000
200	A	311	TYR	0	-0.084	-0.044	31.630	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	312	ASP	-1	-0.797	-0.909	36.967	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	313	SER	0	-0.059	-0.024	38.985	0.001	0.001	0.000	0.000	0.000	0.000
203	A	314	ASP	-1	-0.763	-0.891	39.507	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	315	LYS	1	0.883	0.958	41.540	0.048	0.048	0.000	0.000	0.000	0.000
205	A	316	ALA	0	-0.032	-0.028	37.089	0.000	0.000	0.000	0.000	0.000	0.000
206	A	317	GLY	0	0.048	0.031	37.177	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	318	TYR	0	0.034	0.016	38.238	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	319	GLU	-1	-0.826	-0.883	38.066	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	320	ALA	0	-0.008	0.003	33.961	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	321	THR	0	-0.013	-0.021	35.325	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	322	LEU	0	0.002	0.008	37.541	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	323	LYS	1	0.898	0.951	34.929	0.064	0.064	0.000	0.000	0.000	0.000
213	A	324	ALA	0	-0.007	-0.002	33.252	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	325	SER	0	-0.014	-0.030	34.191	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	326	GLU	-1	-0.778	-0.884	37.200	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	327	LEU	0	-0.087	-0.062	30.076	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	328	LEU	0	0.008	-0.007	31.854	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	329	GLN	0	0.038	0.011	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	330	LYS	1	0.868	0.958	31.828	0.116	0.116	0.000	0.000	0.000	0.000
220	A	331	LYS	1	0.787	0.885	29.832	0.145	0.145	0.000	0.000	0.000	0.000
221	A	332	GLY	0	0.062	0.029	34.475	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	333	CYS	0	-0.048	-0.008	33.853	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	334	LYS	1	0.905	0.940	36.588	0.114	0.114	0.000	0.000	0.000	0.000
224	A	335	VAL	0	-0.042	-0.024	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	336	ARG	1	0.816	0.904	39.143	0.099	0.099	0.000	0.000	0.000	0.000
226	A	337	VAL	0	-0.019	-0.012	39.517	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	338	ALA	0	0.019	0.009	40.150	0.004	0.004	0.000	0.000	0.000	0.000
228	A	339	MET	0	-0.065	-0.029	41.642	0.000	0.000	0.000	0.000	0.000	0.000
229	A	340	ILE	0	0.029	0.023	40.628	0.002	0.002	0.000	0.000	0.000	0.000
230	A	341	PRO	0	-0.016	-0.005	44.303	0.003	0.003	0.000	0.000	0.000	0.000
231	A	342	ASP	-1	-0.881	-0.956	47.133	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	343	GLY	0	-0.037	-0.015	46.170	0.002	0.002	0.000	0.000	0.000	0.000
233	A	344	LEU	0	-0.035	0.008	43.729	0.002	0.002	0.000	0.000	0.000	0.000
234	A	345	ASP	-1	-0.848	-0.901	38.169	-0.080	-0.080	0.000	0.000	0.000	0.000
235	A	346	PRO	0	0.009	-0.022	36.906	0.002	0.002	0.000	0.000	0.000	0.000
236	A	347	ASP	-1	-0.748	-0.851	36.822	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	348	ASP	-1	-0.914	-0.952	38.911	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	349	TYR	0	0.000	-0.015	42.141	0.005	0.005	0.000	0.000	0.000	0.000
239	A	350	ILE	0	-0.035	-0.023	38.826	0.002	0.002	0.000	0.000	0.000	0.000
240	A	351	LYS	1	0.749	0.873	38.056	0.088	0.088	0.000	0.000	0.000	0.000
241	A	352	LYS	1	0.832	0.938	43.975	0.055	0.055	0.000	0.000	0.000	0.000
242	A	353	PHE	0	-0.054	-0.037	46.342	0.004	0.004	0.000	0.000	0.000	0.000
243	A	354	GLY	0	0.037	0.037	45.264	0.001	0.001	0.000	0.000	0.000	0.000
244	A	355	GLY	0	0.036	0.005	42.481	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	356	GLU	-1	-0.904	-0.962	43.133	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	357	LYS	1	0.848	0.909	45.900	0.063	0.063	0.000	0.000	0.000	0.000
247	A	358	PHE	0	0.031	0.015	38.448	0.000	0.000	0.000	0.000	0.000	0.000
248	A	359	LYS	1	0.854	0.901	39.903	0.112	0.112	0.000	0.000	0.000	0.000
249	A	360	ASN	0	-0.004	-0.003	43.106	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	361	ASP	-1	-0.827	-0.898	46.735	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	362	ILE	0	-0.056	-0.014	42.219	0.002	0.002	0.000	0.000	0.000	0.000
252	A	363	ILE	0	-0.038	-0.024	38.854	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	364	ASP	-1	-0.806	-0.889	42.132	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	365	ALA	0	-0.018	0.007	44.601	0.002	0.002	0.000	0.000	0.000	0.000
255	A	366	SER	0	-0.043	-0.015	42.637	0.002	0.002	0.000	0.000	0.000	0.000
256	A	367	VAL	0	-0.006	-0.001	44.577	0.000	0.000	0.000	0.000	0.000	0.000
257	A	368	THR	0	0.033	0.004	44.140	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	369	VAL	0	0.055	0.016	40.803	0.002	0.002	0.000	0.000	0.000	0.000
259	A	370	MET	0	0.004	0.025	43.755	0.003	0.003	0.000	0.000	0.000	0.000
260	A	371	ALA	0	0.049	0.022	47.256	0.003	0.003	0.000	0.000	0.000	0.000
261	A	372	PHE	0	0.012	-0.010	41.748	0.002	0.002	0.000	0.000	0.000	0.000
262	A	373	LYS	1	0.805	0.881	42.528	0.071	0.071	0.000	0.000	0.000	0.000
263	A	374	MET	0	-0.002	0.012	46.733	0.002	0.002	0.000	0.000	0.000	0.000
264	A	375	GLN	0	0.064	0.051	48.304	0.004	0.004	0.000	0.000	0.000	0.000
265	A	376	TYR	0	-0.092	-0.067	42.690	0.003	0.003	0.000	0.000	0.000	0.000
266	A	377	PHE	0	0.021	-0.009	45.870	0.002	0.002	0.000	0.000	0.000	0.000
267	A	378	ARG	0	0.084	0.076	49.837	0.005	0.005	0.000	0.000	0.000	0.000
268	A	379	LYS	1	0.813	0.908	47.586	0.053	0.053	0.000	0.000	0.000	0.000
269	A	380	GLY	0	-0.013	-0.008	50.582	0.000	0.000	0.000	0.000	0.000	0.000
270	A	381	LYS	1	0.803	0.924	52.658	0.039	0.039	0.000	0.000	0.000	0.000
271	A	382	ASN	0	0.040	0.023	55.573	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	383	LEU	0	-0.026	-0.024	56.174	0.001	0.001	0.000	0.000	0.000	0.000
273	A	384	SER	0	-0.022	-0.026	59.950	0.000	0.000	0.000	0.000	0.000	0.000
274	A	385	ASP	-1	-0.898	-0.927	61.758	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	386	GLU	-1	-0.885	-0.952	62.672	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	387	GLY	0	-0.010	-0.005	62.412	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	388	ASP	-1	-0.817	-0.926	56.996	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	389	ARG	1	0.864	0.949	58.025	0.029	0.029	0.000	0.000	0.000	0.000
279	A	390	LEU	0	-0.030	-0.021	59.316	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	391	ALA	0	-0.014	-0.001	55.895	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	392	TYR	0	-0.049	-0.037	52.452	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	393	ILE	0	0.003	-0.001	54.869	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	394	LYS	1	0.879	0.931	56.268	0.029	0.029	0.000	0.000	0.000	0.000
284	A	395	ASP	-1	-0.839	-0.911	51.112	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	396	VAL	0	-0.017	-0.015	51.291	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	397	LEU	0	-0.013	-0.009	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	398	LYS	1	0.893	0.949	47.457	0.050	0.050	0.000	0.000	0.000	0.000
288	A	399	GLU	-1	-0.833	-0.890	45.688	-0.061	-0.061	0.000	0.000	0.000	0.000
289	A	400	ILE	0	0.011	0.011	49.208	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	401	SER	0	-0.040	-0.034	51.370	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	402	THR	0	-0.094	-0.058	46.468	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	403	LEU	0	-0.034	0.004	47.466	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	404	SER	0	0.014	0.003	47.131	0.002	0.002	0.000	0.000	0.000	0.000
294	A	405	GLY	0	-0.002	-0.012	49.243	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	406	SER	0	0.025	0.006	53.019	0.000	0.000	0.000	0.000	0.000	0.000
296	A	407	LEU	0	0.005	0.012	55.122	0.001	0.001	0.000	0.000	0.000	0.000
297	A	408	GLU	-1	-0.839	-0.924	48.921	-0.069	-0.069	0.000	0.000	0.000	0.000
298	A	409	GLN	0	-0.013	-0.017	52.271	0.003	0.003	0.000	0.000	0.000	0.000
299	A	410	GLU	-1	-0.858	-0.927	54.672	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	411	VAL	0	-0.018	-0.001	54.403	0.002	0.002	0.000	0.000	0.000	0.000
301	A	412	TYR	0	-0.004	-0.023	49.256	0.001	0.001	0.000	0.000	0.000	0.000
302	A	413	VAL	0	0.025	0.012	55.327	0.002	0.002	0.000	0.000	0.000	0.000
303	A	414	LYS	1	0.861	0.924	58.405	0.047	0.047	0.000	0.000	0.000	0.000
304	A	415	GLN	0	-0.005	0.000	54.107	0.001	0.001	0.000	0.000	0.000	0.000
305	A	416	LEU	0	0.007	0.006	56.155	0.001	0.001	0.000	0.000	0.000	0.000
306	A	417	ALA	0	0.005	-0.001	59.473	0.002	0.002	0.000	0.000	0.000	0.000
307	A	418	SER	0	-0.060	-0.025	61.885	0.001	0.001	0.000	0.000	0.000	0.000
308	A	419	GLH	0	-0.061	-0.069	57.535	0.000	0.000	0.000	0.000	0.000	0.000
309	A	420	PHE	0	-0.003	-0.015	58.160	0.001	0.001	0.000	0.000	0.000	0.000
310	A	421	SER	0	-0.014	0.001	63.764	0.002	0.002	0.000	0.000	0.000	0.000
311	A	422	LEU	0	-0.048	-0.015	62.857	0.001	0.001	0.000	0.000	0.000	0.000
312	A	423	SER	0	-0.004	-0.026	65.919	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	424	GLN	0	0.087	0.020	63.048	0.000	0.000	0.000	0.000	0.000	0.000
314	A	425	GLU	-1	-0.840	-0.870	64.101	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	426	SER	0	-0.006	-0.004	65.109	0.000	0.000	0.000	0.000	0.000	0.000
316	A	427	LEU	0	0.002	-0.001	60.324	0.000	0.000	0.000	0.000	0.000	0.000
317	A	428	THR	0	-0.006	-0.023	60.391	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	429	GLU	-1	-0.964	-0.963	61.135	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	430	GLN	0	0.021	0.007	58.376	0.001	0.001	0.000	0.000	0.000	0.000
320	A	431	LEU	0	-0.029	-0.008	54.729	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	432	SER	0	-0.012	-0.018	56.701	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	433	VAL	0	-0.064	-0.023	58.091	0.000	0.000	0.000	0.000	0.000	0.000
323	A	434	PHE	0	-0.055	-0.021	53.258	0.001	0.001	0.000	0.000	0.000	0.000
324	A	435	SER	0	-0.046	-0.010	53.144	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:112:SER)