FMO DATABASE

FMODB ID: K9K63

Calculation Name: 1O5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O5T

Chain ID: A

ChEMBL ID:

UniProt ID: P23381

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	378
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6636308.645802
FMO2-HF: Nuclear repulsion	6483989.400465
FMO2-HF: Total energy	-152319.245337
FMO2-MP2: Total energy	-152763.213697

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:94:SER)

Summations of interaction energy for fragment #1(A:94: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.
-4.231	-0.139	0.043	-2.192	-1.944	0.003

Interaction energy analysis for fragmet #1(A:94:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.027

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	96	LYS	1	0.908	0.954	3.496	-0.416	2.309	0.000	-1.552	-1.174	0.007
4	A	97	GLY	0	0.037	0.023	6.142	0.402	0.402	0.000	0.000	0.000	0.000
5	A	98	ILE	0	-0.025	-0.006	7.646	0.407	0.407	0.000	0.000	0.000	0.000
6	A	99	ASP	-1	-0.818	-0.897	7.825	-0.820	-0.820	0.000	0.000	0.000	0.000
7	A	100	TYR	0	0.073	0.015	10.161	0.128	0.128	0.000	0.000	0.000	0.000
8	A	101	ASP	-1	-0.803	-0.882	11.344	0.118	0.118	0.000	0.000	0.000	0.000
9	A	102	LYS	1	0.884	0.938	12.620	0.618	0.618	0.000	0.000	0.000	0.000
10	A	103	LEU	0	-0.034	-0.030	15.079	0.027	0.027	0.000	0.000	0.000	0.000
11	A	104	ILE	0	-0.002	0.017	15.971	0.025	0.025	0.000	0.000	0.000	0.000
12	A	105	VAL	0	-0.005	0.010	17.670	0.022	0.022	0.000	0.000	0.000	0.000
13	A	106	ARG	1	0.935	0.984	19.633	0.310	0.310	0.000	0.000	0.000	0.000
14	A	107	PHE	0	-0.001	-0.011	19.800	0.003	0.003	0.000	0.000	0.000	0.000
15	A	108	GLY	0	0.008	0.011	22.631	0.016	0.016	0.000	0.000	0.000	0.000
16	A	109	SER	0	-0.091	-0.041	20.684	0.013	0.013	0.000	0.000	0.000	0.000
17	A	110	SER	0	0.039	0.017	21.710	0.006	0.006	0.000	0.000	0.000	0.000
18	A	111	LYS	1	0.846	0.884	12.202	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	112	ILE	0	-0.034	-0.011	17.979	0.019	0.019	0.000	0.000	0.000	0.000
20	A	113	ASP	-1	-0.862	-0.912	17.276	0.206	0.206	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.977	0.955	13.905	-0.387	-0.387	0.000	0.000	0.000	0.000
22	A	115	GLU	-1	-0.904	-0.928	18.819	0.210	0.210	0.000	0.000	0.000	0.000
23	A	116	LEU	0	-0.018	-0.014	21.877	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	117	ILE	0	-0.023	-0.018	17.686	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	118	ASN	0	0.012	0.000	21.574	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	119	ARG	1	0.740	0.842	23.930	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	120	ILE	0	0.026	0.009	23.640	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.930	-0.937	24.531	0.201	0.201	0.000	0.000	0.000	0.000
29	A	122	ARG	1	0.908	0.946	26.703	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	123	ALA	0	-0.044	-0.027	29.404	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	124	THR	0	-0.043	-0.040	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	125	GLY	0	-0.009	0.021	30.831	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	126	GLN	0	-0.033	-0.028	29.245	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	127	ARG	1	0.913	0.960	19.867	-0.234	-0.234	0.000	0.000	0.000	0.000
35	A	128	PRO	0	0.014	0.014	21.556	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	129	HIS	0	0.091	0.055	21.737	0.022	0.022	0.000	0.000	0.000	0.000
37	A	130	HIS	0	0.016	-0.001	17.883	0.040	0.040	0.000	0.000	0.000	0.000
38	A	131	PHE	0	-0.015	-0.012	17.105	0.004	0.004	0.000	0.000	0.000	0.000
39	A	132	LEU	0	0.009	0.021	16.942	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	133	ARG	1	0.798	0.876	16.528	-0.180	-0.180	0.000	0.000	0.000	0.000
41	A	134	ARG	1	0.750	0.837	13.077	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	135	GLY	0	-0.022	0.003	12.322	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	136	ILE	0	-0.026	0.004	13.609	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	137	PHE	0	0.002	-0.014	15.381	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	138	PHE	0	0.003	-0.002	14.405	0.034	0.034	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.009	-0.013	16.434	0.031	0.031	0.000	0.000	0.000	0.000
47	A	140	HIS	0	0.073	0.035	19.346	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	141	ARG	1	0.777	0.868	23.110	0.072	0.072	0.000	0.000	0.000	0.000
49	A	142	ASP	-1	-0.777	-0.861	26.502	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	143	MET	0	0.076	0.046	25.765	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	144	ASN	0	-0.003	-0.015	28.038	0.002	0.002	0.000	0.000	0.000	0.000
52	A	145	GLN	0	0.011	0.030	29.341	0.001	0.001	0.000	0.000	0.000	0.000
53	A	146	VAL	0	0.025	0.012	30.616	0.001	0.001	0.000	0.000	0.000	0.000
54	A	147	LEU	0	-0.015	-0.003	27.469	0.002	0.002	0.000	0.000	0.000	0.000
55	A	148	ASP	-1	-0.829	-0.893	32.051	0.060	0.060	0.000	0.000	0.000	0.000
56	A	149	ALA	0	-0.043	-0.019	34.601	0.001	0.001	0.000	0.000	0.000	0.000
57	A	150	TYR	0	0.020	0.002	33.941	0.002	0.002	0.000	0.000	0.000	0.000
58	A	151	GLU	-1	-0.813	-0.906	31.685	0.093	0.093	0.000	0.000	0.000	0.000
59	A	152	ASN	0	-0.157	-0.071	35.853	0.001	0.001	0.000	0.000	0.000	0.000
60	A	153	LYS	1	0.909	0.953	38.783	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	154	LYS	1	0.840	0.916	39.065	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	155	PRO	0	0.001	0.016	38.278	0.002	0.002	0.000	0.000	0.000	0.000
63	A	156	PHE	0	-0.054	-0.026	32.021	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	157	TYR	0	-0.002	-0.023	36.199	0.003	0.003	0.000	0.000	0.000	0.000
65	A	158	LEU	0	0.011	0.017	30.274	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	159	TYR	0	-0.019	-0.027	32.565	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	160	THR	0	-0.029	-0.020	30.299	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	161	GLY	0	0.059	0.042	32.034	0.006	0.006	0.000	0.000	0.000	0.000
69	A	162	ARG	1	0.820	0.893	31.349	0.096	0.096	0.000	0.000	0.000	0.000
70	A	163	GLY	0	0.052	0.040	34.099	0.006	0.006	0.000	0.000	0.000	0.000
71	A	164	PRO	0	-0.039	-0.010	35.613	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	165	SER	0	-0.031	-0.013	35.011	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	166	SER	0	-0.017	-0.017	36.578	0.002	0.002	0.000	0.000	0.000	0.000
74	A	167	GLU	-1	-0.782	-0.876	35.798	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	168	ALA	0	-0.032	0.017	33.129	0.000	0.000	0.000	0.000	0.000	0.000
76	A	169	MET	0	-0.061	-0.034	29.945	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	170	HIS	0	0.017	0.003	23.728	0.003	0.003	0.000	0.000	0.000	0.000
78	A	171	VAL	0	0.086	0.037	22.440	0.006	0.006	0.000	0.000	0.000	0.000
79	A	172	GLY	0	0.013	0.005	22.257	0.007	0.007	0.000	0.000	0.000	0.000
80	A	173	HIS	0	-0.049	-0.037	23.136	0.010	0.010	0.000	0.000	0.000	0.000
81	A	174	LEU	0	0.057	0.026	25.610	0.011	0.011	0.000	0.000	0.000	0.000
82	A	175	ILE	0	-0.047	0.010	20.050	0.016	0.016	0.000	0.000	0.000	0.000
83	A	176	PRO	0	0.034	0.008	23.233	0.017	0.017	0.000	0.000	0.000	0.000
84	A	177	PHE	0	0.030	0.013	25.389	0.013	0.013	0.000	0.000	0.000	0.000
85	A	178	ILE	0	0.030	0.012	24.200	0.012	0.012	0.000	0.000	0.000	0.000
86	A	179	PHE	0	0.004	-0.005	22.948	0.016	0.016	0.000	0.000	0.000	0.000
87	A	180	THR	0	0.034	0.011	25.321	0.014	0.014	0.000	0.000	0.000	0.000
88	A	181	LYS	1	0.834	0.926	28.659	0.001	0.001	0.000	0.000	0.000	0.000
89	A	182	TRP	0	0.049	0.024	25.412	0.007	0.007	0.000	0.000	0.000	0.000
90	A	183	LEU	0	-0.029	-0.018	26.021	0.008	0.008	0.000	0.000	0.000	0.000
91	A	184	GLN	0	0.007	-0.023	29.221	0.000	0.000	0.000	0.000	0.000	0.000
92	A	185	ASP	-1	-0.835	-0.920	31.786	0.022	0.022	0.000	0.000	0.000	0.000
93	A	186	VAL	0	-0.063	-0.032	28.644	0.005	0.005	0.000	0.000	0.000	0.000
94	A	187	PHE	0	0.002	-0.004	28.574	0.007	0.007	0.000	0.000	0.000	0.000
95	A	188	ASN	0	-0.058	-0.022	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	189	VAL	0	0.015	0.014	33.840	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	190	PRO	0	-0.009	-0.003	36.402	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	191	LEU	0	-0.026	-0.013	33.234	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	192	VAL	0	-0.034	-0.003	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	193	ILE	0	0.024	-0.028	34.314	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	194	GLN	0	-0.017	-0.016	36.487	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	195	MET	0	-0.009	0.009	36.937	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	196	THR	0	0.001	-0.020	37.330	0.003	0.003	0.000	0.000	0.000	0.000
104	A	197	ASP	-1	-0.761	-0.879	39.705	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	198	ASP	-1	-0.805	-0.908	42.345	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	199	GLU	-1	-0.807	-0.872	36.172	-0.108	-0.108	0.000	0.000	0.000	0.000
107	A	200	LYS	1	0.773	0.860	35.602	0.101	0.101	0.000	0.000	0.000	0.000
108	A	201	TYR	0	-0.013	0.017	41.038	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	202	LEU	0	-0.024	-0.007	43.040	0.000	0.000	0.000	0.000	0.000	0.000
110	A	203	TRP	0	-0.060	-0.039	38.062	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	204	LYS	1	0.857	0.934	36.135	0.119	0.119	0.000	0.000	0.000	0.000
112	A	205	ASP	-1	-0.908	-0.940	42.176	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	206	LEU	0	-0.062	-0.024	42.019	0.001	0.001	0.000	0.000	0.000	0.000
114	A	207	THR	0	0.056	0.018	46.366	0.001	0.001	0.000	0.000	0.000	0.000
115	A	208	LEU	0	0.002	-0.012	47.847	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	209	ASP	-1	-0.833	-0.937	48.541	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	210	GLN	0	-0.005	0.000	46.000	0.001	0.001	0.000	0.000	0.000	0.000
118	A	211	ALA	0	-0.026	0.003	43.842	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	212	TYR	0	-0.041	-0.026	43.738	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	213	SER	0	0.023	0.005	45.081	0.002	0.002	0.000	0.000	0.000	0.000
121	A	214	TYR	0	-0.039	-0.026	40.540	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	215	ALA	0	-0.031	-0.013	40.459	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	216	VAL	0	0.009	0.012	40.954	0.002	0.002	0.000	0.000	0.000	0.000
124	A	217	GLU	-1	-0.841	-0.906	41.083	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	218	ASN	0	0.046	-0.011	36.444	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	219	ALA	0	0.021	0.011	36.968	0.000	0.000	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.852	0.925	38.853	0.048	0.048	0.000	0.000	0.000	0.000
128	A	221	ASP	-1	-0.803	-0.878	33.977	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	222	ILE	0	-0.013	-0.027	33.407	0.002	0.002	0.000	0.000	0.000	0.000
130	A	223	ILE	0	0.005	0.012	34.646	0.005	0.005	0.000	0.000	0.000	0.000
131	A	224	ALA	0	0.027	0.035	34.987	0.006	0.006	0.000	0.000	0.000	0.000
132	A	225	CYS	0	-0.154	-0.065	31.111	0.000	0.000	0.000	0.000	0.000	0.000
133	A	226	GLY	0	0.000	0.004	32.649	0.007	0.007	0.000	0.000	0.000	0.000
134	A	227	PHE	0	-0.050	-0.025	31.148	0.006	0.006	0.000	0.000	0.000	0.000
135	A	228	ASP	-1	-0.775	-0.894	35.817	0.009	0.009	0.000	0.000	0.000	0.000
136	A	229	ILE	0	0.095	0.055	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	230	ASN	0	-0.074	-0.043	41.633	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	231	LYS	1	0.784	0.893	36.267	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	232	THR	0	0.028	0.021	36.513	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	233	PHE	0	-0.088	-0.037	39.510	0.000	0.000	0.000	0.000	0.000	0.000
141	A	234	ILE	0	0.014	0.005	38.281	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	235	PHE	0	0.009	-0.002	39.725	0.001	0.001	0.000	0.000	0.000	0.000
143	A	236	SER	0	0.058	0.003	41.518	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	237	ASP	-1	-0.772	-0.894	41.099	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	238	LEU	0	-0.083	-0.054	44.321	0.003	0.003	0.000	0.000	0.000	0.000
146	A	239	ASP	-1	-0.880	-0.922	46.921	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	240	TYR	0	0.023	-0.025	44.903	0.005	0.005	0.000	0.000	0.000	0.000
148	A	241	MET	0	-0.019	0.005	46.008	0.003	0.003	0.000	0.000	0.000	0.000
149	A	242	GLY	0	-0.036	-0.020	48.816	0.002	0.002	0.000	0.000	0.000	0.000
150	A	243	MET	0	-0.055	-0.010	50.352	0.003	0.003	0.000	0.000	0.000	0.000
151	A	244	SER	0	0.061	0.020	48.251	0.002	0.002	0.000	0.000	0.000	0.000
152	A	245	SER	0	-0.056	-0.021	50.978	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	246	GLY	0	0.019	-0.002	48.803	0.002	0.002	0.000	0.000	0.000	0.000
154	A	247	PHE	0	0.051	0.027	42.040	0.000	0.000	0.000	0.000	0.000	0.000
155	A	248	TYR	0	0.114	0.049	46.668	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	249	LYS	1	0.883	0.941	48.764	0.018	0.018	0.000	0.000	0.000	0.000
157	A	250	ASN	0	0.035	0.011	44.258	0.001	0.001	0.000	0.000	0.000	0.000
158	A	251	VAL	0	0.005	0.018	44.114	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	252	VAL	0	0.025	0.012	45.676	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	253	LYS	1	0.828	0.918	46.502	0.022	0.022	0.000	0.000	0.000	0.000
161	A	254	ILE	0	0.007	0.009	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	255	GLN	0	0.004	-0.016	43.965	0.000	0.000	0.000	0.000	0.000	0.000
163	A	256	LYS	1	0.918	0.985	45.642	0.030	0.030	0.000	0.000	0.000	0.000
164	A	257	HIS	0	-0.122	-0.073	43.841	0.002	0.002	0.000	0.000	0.000	0.000
165	A	258	VAL	0	-0.002	-0.004	40.038	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	259	THR	0	-0.015	-0.024	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	260	PHE	0	0.120	0.034	42.309	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	261	ASN	0	0.045	0.007	41.757	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	262	GLN	0	0.024	0.045	38.628	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	263	VAL	0	0.060	0.033	37.287	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	264	LYS	1	0.884	0.979	37.376	0.082	0.082	0.000	0.000	0.000	0.000
172	A	265	GLY	0	-0.006	-0.001	36.163	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	266	ILE	0	-0.071	-0.030	32.186	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	267	PHE	0	-0.006	-0.028	32.595	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	268	GLY	0	-0.018	0.007	34.740	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	269	PHE	0	-0.046	-0.025	36.382	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	270	THR	0	0.029	0.009	39.802	0.004	0.004	0.000	0.000	0.000	0.000
178	A	271	ASP	-1	-0.901	-0.966	42.317	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	272	SER	0	-0.051	-0.024	45.032	0.004	0.004	0.000	0.000	0.000	0.000
180	A	273	ASP	-1	-0.870	-0.922	41.509	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	274	CYS	0	-0.007	0.017	44.993	0.004	0.004	0.000	0.000	0.000	0.000
182	A	275	ILE	0	0.071	0.004	45.839	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	276	GLY	0	0.015	0.013	46.338	0.001	0.001	0.000	0.000	0.000	0.000
184	A	277	LYS	1	0.913	0.936	40.971	0.103	0.103	0.000	0.000	0.000	0.000
185	A	278	ILE	0	-0.020	-0.007	41.670	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	279	SER	0	-0.051	-0.018	42.576	0.002	0.002	0.000	0.000	0.000	0.000
187	A	280	PHE	0	0.050	0.006	37.252	0.002	0.002	0.000	0.000	0.000	0.000
188	A	281	PRO	0	0.007	0.008	37.652	0.002	0.002	0.000	0.000	0.000	0.000
189	A	282	ALA	0	-0.027	-0.014	38.790	0.002	0.002	0.000	0.000	0.000	0.000
190	A	283	ILE	0	-0.007	-0.004	41.304	0.005	0.005	0.000	0.000	0.000	0.000
191	A	284	GLN	0	-0.001	0.004	34.393	0.000	0.000	0.000	0.000	0.000	0.000
192	A	285	ALA	0	-0.005	0.010	36.566	0.000	0.000	0.000	0.000	0.000	0.000
193	A	286	ALA	0	0.031	0.013	37.963	0.005	0.005	0.000	0.000	0.000	0.000
194	A	287	PRO	0	-0.023	0.020	37.492	0.006	0.006	0.000	0.000	0.000	0.000
195	A	288	SER	0	-0.021	-0.008	35.941	0.002	0.002	0.000	0.000	0.000	0.000
196	A	289	PHE	0	-0.020	-0.016	37.529	0.004	0.004	0.000	0.000	0.000	0.000
197	A	290	SER	0	0.086	0.033	40.687	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	291	ASN	0	-0.004	0.002	42.405	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	292	SER	0	-0.017	-0.011	42.640	0.000	0.000	0.000	0.000	0.000	0.000
200	A	293	PHE	0	0.005	0.018	40.592	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	294	PRO	0	0.003	0.009	45.556	0.004	0.004	0.000	0.000	0.000	0.000
202	A	295	GLN	0	-0.016	-0.009	48.497	0.003	0.003	0.000	0.000	0.000	0.000
203	A	296	ILE	0	0.012	0.009	42.768	0.001	0.001	0.000	0.000	0.000	0.000
204	A	297	PHE	0	0.000	0.000	40.059	0.004	0.004	0.000	0.000	0.000	0.000
205	A	298	ARG	1	0.906	0.951	45.891	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	299	ASP	-1	-0.922	-0.966	49.319	0.000	0.000	0.000	0.000	0.000	0.000
207	A	300	ARG	1	0.863	0.930	44.866	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	301	THR	0	-0.001	-0.003	44.601	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	302	ASP	-1	-0.823	-0.889	42.366	0.010	0.010	0.000	0.000	0.000	0.000
210	A	303	ILE	0	-0.043	0.007	39.338	0.003	0.003	0.000	0.000	0.000	0.000
211	A	304	GLN	0	-0.022	-0.022	34.234	0.001	0.001	0.000	0.000	0.000	0.000
212	A	305	CYS	0	-0.014	0.005	35.061	0.000	0.000	0.000	0.000	0.000	0.000
213	A	306	LEU	0	-0.002	0.001	27.805	0.000	0.000	0.000	0.000	0.000	0.000
214	A	307	ILE	0	0.010	-0.011	29.230	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	308	PRO	0	-0.031	0.008	25.615	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	309	CYS	0	-0.071	-0.044	24.489	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	310	ALA	0	0.060	0.040	21.514	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	311	ILE	0	0.011	-0.015	17.622	0.012	0.012	0.000	0.000	0.000	0.000
219	A	312	ASP	-1	-0.890	-0.953	20.917	-0.246	-0.246	0.000	0.000	0.000	0.000
220	A	313	GLN	0	0.017	0.003	22.441	0.015	0.015	0.000	0.000	0.000	0.000
221	A	314	ASP	-1	-0.802	-0.884	24.109	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	315	PRO	0	-0.010	-0.015	25.184	0.015	0.015	0.000	0.000	0.000	0.000
223	A	316	TYR	0	-0.024	-0.011	27.882	0.006	0.006	0.000	0.000	0.000	0.000
224	A	317	PHE	0	0.046	0.028	27.816	0.011	0.011	0.000	0.000	0.000	0.000
225	A	318	ARG	1	0.905	0.963	29.773	0.099	0.099	0.000	0.000	0.000	0.000
226	A	319	MET	0	-0.016	0.008	31.476	0.011	0.011	0.000	0.000	0.000	0.000
227	A	320	THR	0	0.058	0.017	34.348	0.005	0.005	0.000	0.000	0.000	0.000
228	A	321	ARG	1	0.809	0.866	30.257	0.044	0.044	0.000	0.000	0.000	0.000
229	A	322	ASP	-1	-0.861	-0.925	34.042	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	323	VAL	0	-0.066	-0.036	36.426	0.004	0.004	0.000	0.000	0.000	0.000
231	A	324	ALA	0	0.028	0.027	37.574	0.004	0.004	0.000	0.000	0.000	0.000
232	A	325	PRO	0	0.033	0.029	38.113	0.003	0.003	0.000	0.000	0.000	0.000
233	A	326	ARG	1	0.890	0.954	39.591	0.046	0.046	0.000	0.000	0.000	0.000
234	A	327	ILE	0	-0.056	-0.007	42.330	0.000	0.000	0.000	0.000	0.000	0.000
235	A	328	GLY	0	-0.019	-0.014	44.698	0.001	0.001	0.000	0.000	0.000	0.000
236	A	329	TYR	0	-0.036	-0.037	41.167	0.003	0.003	0.000	0.000	0.000	0.000
237	A	330	PRO	0	0.019	0.016	37.645	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	331	LYS	1	0.866	0.904	33.258	0.031	0.031	0.000	0.000	0.000	0.000
239	A	332	PRO	0	0.022	0.030	32.991	0.006	0.006	0.000	0.000	0.000	0.000
240	A	333	ALA	0	0.036	0.032	29.337	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	334	LEU	0	-0.031	-0.018	26.101	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	335	LEU	0	0.004	-0.003	23.152	0.013	0.013	0.000	0.000	0.000	0.000
243	A	336	HIS	0	-0.018	0.006	20.152	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	337	SER	0	0.033	0.016	18.510	0.021	0.021	0.000	0.000	0.000	0.000
245	A	338	THR	0	-0.044	-0.018	12.968	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	339	PHE	0	-0.011	-0.009	15.506	0.042	0.042	0.000	0.000	0.000	0.000
247	A	340	PHE	0	0.029	0.021	15.894	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	341	PRO	0	0.010	-0.006	14.027	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	342	ALA	0	0.012	0.019	16.772	0.063	0.063	0.000	0.000	0.000	0.000
250	A	343	LEU	0	-0.019	-0.010	18.236	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	344	GLN	0	0.037	-0.005	18.575	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	345	GLY	0	0.027	-0.003	16.315	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	346	ALA	0	-0.001	0.001	11.802	0.050	0.050	0.000	0.000	0.000	0.000
254	A	347	GLN	0	-0.022	-0.025	12.964	0.008	0.008	0.000	0.000	0.000	0.000
255	A	348	THR	0	0.009	0.006	15.495	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	349	LYS	1	0.940	0.959	19.076	0.372	0.372	0.000	0.000	0.000	0.000
257	A	350	MET	0	0.001	0.026	21.120	0.014	0.014	0.000	0.000	0.000	0.000
258	A	351	SER	0	-0.041	-0.027	24.277	0.006	0.006	0.000	0.000	0.000	0.000
259	A	352	ALA	0	0.017	-0.004	28.032	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	353	SER	0	-0.034	-0.031	30.474	0.009	0.009	0.000	0.000	0.000	0.000
261	A	354	ASP	-1	-0.832	-0.876	28.291	-0.227	-0.227	0.000	0.000	0.000	0.000
262	A	355	PRO	0	-0.007	-0.012	28.741	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	356	ASN	0	-0.061	-0.052	26.744	0.015	0.015	0.000	0.000	0.000	0.000
264	A	357	SER	0	0.089	0.061	24.222	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	358	SER	0	-0.002	-0.019	23.100	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	359	ILE	0	-0.012	0.014	22.958	0.013	0.013	0.000	0.000	0.000	0.000
267	A	360	PHE	0	0.046	0.013	26.195	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	361	LEU	0	-0.009	0.005	28.079	0.004	0.004	0.000	0.000	0.000	0.000
269	A	362	THR	0	0.044	-0.002	30.771	0.012	0.012	0.000	0.000	0.000	0.000
270	A	363	ASP	-1	-0.794	-0.856	29.525	-0.140	-0.140	0.000	0.000	0.000	0.000
271	A	364	THR	0	0.044	-0.002	32.105	0.008	0.008	0.000	0.000	0.000	0.000
272	A	365	ALA	0	0.085	0.028	30.431	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	366	LYS	1	0.958	0.978	29.994	0.073	0.073	0.000	0.000	0.000	0.000
274	A	367	GLN	0	0.025	0.030	30.464	0.000	0.000	0.000	0.000	0.000	0.000
275	A	368	ILE	0	0.049	0.041	25.550	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	369	LYS	1	1.006	1.004	25.711	0.063	0.063	0.000	0.000	0.000	0.000
277	A	370	THR	0	-0.077	-0.062	25.701	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	371	LYS	1	0.795	0.894	25.257	0.156	0.156	0.000	0.000	0.000	0.000
279	A	372	VAL	0	0.036	0.022	20.171	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	373	ASN	0	-0.055	-0.039	21.252	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	374	LYS	1	0.866	0.927	22.492	0.188	0.188	0.000	0.000	0.000	0.000
282	A	375	HIS	0	0.012	0.002	22.654	0.011	0.011	0.000	0.000	0.000	0.000
283	A	376	ALA	0	0.017	0.035	17.859	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	377	PHE	0	0.022	0.014	12.740	0.039	0.039	0.000	0.000	0.000	0.000
285	A	378	SER	0	-0.004	0.014	14.536	0.018	0.018	0.000	0.000	0.000	0.000
286	A	379	GLY	0	-0.012	-0.019	10.389	-0.093	-0.093	0.000	0.000	0.000	0.000
287	A	380	GLY	0	-0.019	-0.016	10.289	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	381	ARG	1	0.836	0.913	9.374	0.758	0.758	0.000	0.000	0.000	0.000
289	A	382	ASP	-1	-0.893	-0.936	14.580	-0.479	-0.479	0.000	0.000	0.000	0.000
290	A	383	THR	0	-0.007	0.001	17.797	0.038	0.038	0.000	0.000	0.000	0.000
291	A	384	ILE	0	0.005	0.010	17.848	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	385	GLU	-1	-0.866	-0.956	18.573	-0.110	-0.110	0.000	0.000	0.000	0.000
293	A	386	GLU	-1	-0.853	-0.912	14.584	-0.449	-0.449	0.000	0.000	0.000	0.000
294	A	387	HIS	0	-0.046	-0.048	12.778	-0.069	-0.069	0.000	0.000	0.000	0.000
295	A	388	ARG	1	0.818	0.904	14.211	0.011	0.011	0.000	0.000	0.000	0.000
296	A	389	GLN	0	-0.018	-0.006	14.310	0.056	0.056	0.000	0.000	0.000	0.000
297	A	390	PHE	0	-0.083	-0.036	10.725	0.037	0.037	0.000	0.000	0.000	0.000
298	A	391	GLY	0	0.039	0.043	9.331	0.040	0.040	0.000	0.000	0.000	0.000
299	A	392	GLY	0	-0.026	-0.024	9.715	-0.197	-0.197	0.000	0.000	0.000	0.000
300	A	393	ASN	0	-0.060	-0.038	4.908	-0.187	-0.187	0.000	0.000	0.000	0.000
301	A	394	CYS	0	0.041	0.011	5.950	0.057	0.057	0.000	0.000	0.000	0.000
302	A	395	ASP	-1	-0.870	-0.941	3.437	-4.913	-3.546	0.043	-0.640	-0.770	-0.004
303	A	396	VAL	0	-0.010	-0.010	6.509	0.073	0.073	0.000	0.000	0.000	0.000
304	A	397	ASP	-1	-0.765	-0.822	9.382	-0.281	-0.281	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.003	0.003	11.448	0.059	0.059	0.000	0.000	0.000	0.000
306	A	399	SER	0	0.002	-0.037	14.264	0.076	0.076	0.000	0.000	0.000	0.000
307	A	400	PHE	0	0.050	0.006	9.634	0.066	0.066	0.000	0.000	0.000	0.000
308	A	401	MET	0	0.003	0.007	10.627	0.040	0.040	0.000	0.000	0.000	0.000
309	A	402	TYR	0	-0.055	-0.044	12.726	0.090	0.090	0.000	0.000	0.000	0.000
310	A	403	LEU	0	-0.012	0.011	14.403	0.047	0.047	0.000	0.000	0.000	0.000
311	A	404	THR	0	-0.019	-0.003	11.912	0.070	0.070	0.000	0.000	0.000	0.000
312	A	405	PHE	0	-0.021	-0.021	14.451	0.039	0.039	0.000	0.000	0.000	0.000
313	A	406	PHE	0	0.013	-0.021	17.813	0.021	0.021	0.000	0.000	0.000	0.000
314	A	407	LEU	0	-0.016	0.026	16.622	0.007	0.007	0.000	0.000	0.000	0.000
315	A	408	GLU	-1	-0.888	-0.946	18.848	0.076	0.076	0.000	0.000	0.000	0.000
316	A	409	ASP	-1	-0.869	-0.946	20.802	0.250	0.250	0.000	0.000	0.000	0.000
317	A	410	ASP	-1	-0.794	-0.878	16.878	0.260	0.260	0.000	0.000	0.000	0.000
318	A	411	ASP	-1	-0.846	-0.914	16.293	0.417	0.417	0.000	0.000	0.000	0.000
319	A	412	LYS	1	0.920	0.966	17.025	-0.119	-0.119	0.000	0.000	0.000	0.000
320	A	413	LEU	0	-0.005	-0.009	12.865	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	414	GLU	-1	-0.774	-0.865	10.570	1.257	1.257	0.000	0.000	0.000	0.000
322	A	415	GLN	0	-0.018	0.007	12.214	0.059	0.059	0.000	0.000	0.000	0.000
323	A	416	ILE	0	0.000	-0.008	13.015	0.015	0.015	0.000	0.000	0.000	0.000
324	A	417	ARG	1	0.852	0.906	5.917	-1.868	-1.868	0.000	0.000	0.000	0.000
325	A	418	LYS	1	0.843	0.913	9.339	-0.559	-0.559	0.000	0.000	0.000	0.000
326	A	419	ASP	-1	-0.829	-0.915	10.745	0.506	0.506	0.000	0.000	0.000	0.000
327	A	420	TYR	0	-0.052	-0.052	9.702	-0.069	-0.069	0.000	0.000	0.000	0.000
328	A	421	THR	0	-0.048	-0.038	6.080	0.007	0.007	0.000	0.000	0.000	0.000
329	A	422	SER	0	-0.062	-0.041	8.817	-0.108	-0.108	0.000	0.000	0.000	0.000
330	A	423	GLY	0	0.083	0.049	11.170	-0.073	-0.073	0.000	0.000	0.000	0.000
331	A	424	ALA	0	-0.044	-0.004	13.328	-0.071	-0.071	0.000	0.000	0.000	0.000
332	A	425	MET	0	-0.031	0.002	14.548	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	426	LEU	0	0.022	0.004	14.990	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	427	THR	0	0.075	0.024	15.606	0.034	0.034	0.000	0.000	0.000	0.000
335	A	428	GLY	0	0.005	-0.008	16.650	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	429	GLU	-1	-0.914	-0.961	18.719	0.027	0.027	0.000	0.000	0.000	0.000
337	A	430	LEU	0	0.019	0.018	12.506	0.029	0.029	0.000	0.000	0.000	0.000
338	A	431	LYS	1	0.853	0.930	17.104	0.323	0.323	0.000	0.000	0.000	0.000
339	A	432	LYS	1	0.914	0.968	19.440	0.048	0.048	0.000	0.000	0.000	0.000
340	A	433	ALA	0	0.076	0.046	18.411	0.006	0.006	0.000	0.000	0.000	0.000
341	A	434	LEU	0	-0.002	0.013	17.565	0.005	0.005	0.000	0.000	0.000	0.000
342	A	435	ILE	0	-0.078	-0.041	20.018	0.002	0.002	0.000	0.000	0.000	0.000
343	A	436	GLU	-1	-0.972	-1.001	23.252	0.007	0.007	0.000	0.000	0.000	0.000
344	A	437	VAL	0	-0.007	0.009	20.650	0.010	0.010	0.000	0.000	0.000	0.000
345	A	438	LEU	0	0.009	-0.011	21.426	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	439	GLN	0	-0.040	-0.021	24.786	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	440	PRO	0	0.032	0.025	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	441	LEU	0	0.028	0.032	24.231	0.001	0.001	0.000	0.000	0.000	0.000
349	A	442	ILE	0	-0.007	-0.021	26.615	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	443	ALA	0	-0.029	-0.005	29.996	0.001	0.001	0.000	0.000	0.000	0.000
351	A	444	GLU	-1	-0.839	-0.913	31.128	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	445	HIS	0	-0.047	-0.014	31.302	0.000	0.000	0.000	0.000	0.000	0.000
353	A	446	GLN	0	-0.062	-0.051	33.096	0.006	0.006	0.000	0.000	0.000	0.000
354	A	447	ALA	0	-0.105	-0.047	35.534	0.001	0.001	0.000	0.000	0.000	0.000
355	A	448	ARG	1	0.966	0.972	33.905	0.006	0.006	0.000	0.000	0.000	0.000
356	A	449	ARG	1	0.799	0.865	36.725	0.064	0.064	0.000	0.000	0.000	0.000
357	A	450	LYS	1	0.843	0.921	38.537	0.046	0.046	0.000	0.000	0.000	0.000
358	A	451	GLU	-1	-0.914	-0.945	40.410	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	452	VAL	0	-0.068	-0.025	39.964	0.003	0.003	0.000	0.000	0.000	0.000
360	A	453	THR	0	-0.001	-0.030	43.202	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	454	ASP	-1	-0.827	-0.920	46.486	-0.035	-0.035	0.000	0.000	0.000	0.000
362	A	455	GLU	-1	-0.882	-0.930	48.364	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.022	0.027	43.186	0.001	0.001	0.000	0.000	0.000	0.000
364	A	457	VAL	0	0.003	0.001	43.218	0.000	0.000	0.000	0.000	0.000	0.000
365	A	458	LYS	1	0.911	0.951	45.006	0.022	0.022	0.000	0.000	0.000	0.000
366	A	459	GLU	-1	-0.912	-0.942	46.787	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	460	PHE	0	0.042	-0.007	39.128	0.001	0.001	0.000	0.000	0.000	0.000
368	A	461	MET	0	-0.032	-0.007	43.216	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	462	THR	0	-0.074	-0.035	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	463	PRO	0	-0.035	-0.014	47.148	0.002	0.002	0.000	0.000	0.000	0.000
371	A	464	ARG	1	0.788	0.889	43.541	0.013	0.013	0.000	0.000	0.000	0.000
372	A	465	LYS	1	0.940	0.962	47.195	0.000	0.000	0.000	0.000	0.000	0.000
373	A	466	LEU	0	-0.005	0.016	41.797	0.000	0.000	0.000	0.000	0.000	0.000
374	A	467	SER	0	0.026	0.022	44.068	0.000	0.000	0.000	0.000	0.000	0.000
375	A	468	PHE	0	-0.047	-0.033	40.130	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	469	ASP	-1	-0.773	-0.866	38.357	0.042	0.042	0.000	0.000	0.000	0.000
377	A	470	PHE	0	-0.065	-0.039	37.933	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	471	GLN	0	-0.017	-0.009	42.728	-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:94:SER)