FMO DATABASE

FMODB ID: QYK3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6637317.690979
FMO2-HF: Nuclear repulsion	6485001.451796
FMO2-HF: Total energy	-152316.239183
FMO2-MP2: Total energy	-152760.564623

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.
-3.172	-0.35	0	-1.448	-1.374	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 : 0.054 / q_NPA : 0.017

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	0.917	0.959	3.571	-0.151	2.065	-0.003	-1.269	-0.944	0.004
4	A	97	GLY	0	0.045	0.023	5.942	0.406	0.406	0.000	0.000	0.000	0.000
5	A	98	ILE	0	-0.020	-0.006	7.672	0.410	0.410	0.000	0.000	0.000	0.000
6	A	99	ASP	-1	-0.862	-0.917	7.873	-0.967	-0.967	0.000	0.000	0.000	0.000
7	A	100	TYR	0	0.046	0.019	10.209	0.156	0.156	0.000	0.000	0.000	0.000
8	A	101	ASP	-1	-0.869	-0.937	10.709	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	102	LYS	1	0.940	0.970	13.195	0.559	0.559	0.000	0.000	0.000	0.000
10	A	103	LEU	0	-0.041	-0.037	15.122	0.039	0.039	0.000	0.000	0.000	0.000
11	A	104	ILE	0	-0.006	0.011	16.004	0.033	0.033	0.000	0.000	0.000	0.000
12	A	105	VAL	0	-0.007	0.014	17.811	0.027	0.027	0.000	0.000	0.000	0.000
13	A	106	ARG	1	0.920	0.974	19.669	0.349	0.349	0.000	0.000	0.000	0.000
14	A	107	PHE	0	0.003	-0.009	20.263	0.009	0.009	0.000	0.000	0.000	0.000
15	A	108	GLY	0	-0.008	0.009	22.663	0.019	0.019	0.000	0.000	0.000	0.000
16	A	109	SER	0	-0.097	-0.047	20.707	0.014	0.014	0.000	0.000	0.000	0.000
17	A	110	SER	0	0.020	0.008	21.712	0.006	0.006	0.000	0.000	0.000	0.000
18	A	111	LYS	1	0.946	0.960	13.017	0.018	0.018	0.000	0.000	0.000	0.000
19	A	112	ILE	0	-0.034	0.001	17.989	0.021	0.021	0.000	0.000	0.000	0.000
20	A	113	ASP	-1	-0.851	-0.915	17.248	0.112	0.112	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.978	0.957	13.878	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	115	GLU	-1	-0.923	-0.942	18.879	0.130	0.130	0.000	0.000	0.000	0.000
23	A	116	LEU	0	-0.001	-0.001	21.781	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	117	ILE	0	-0.031	-0.024	17.425	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	118	ASN	0	0.012	0.002	21.452	0.001	0.001	0.000	0.000	0.000	0.000
26	A	119	ARG	1	0.766	0.886	24.005	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	120	ILE	0	0.032	0.013	23.651	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.948	-0.945	24.922	0.156	0.156	0.000	0.000	0.000	0.000
29	A	122	ARG	1	0.899	0.948	26.315	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	123	ALA	0	-0.044	-0.030	29.486	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	124	THR	0	-0.042	-0.041	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	125	GLY	0	-0.007	0.021	30.910	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	126	GLN	0	-0.029	-0.032	29.286	0.002	0.002	0.000	0.000	0.000	0.000
34	A	127	ARG	1	0.932	0.974	20.226	-0.208	-0.208	0.000	0.000	0.000	0.000
35	A	128	PRO	0	0.018	0.011	21.812	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	129	HIS	0	0.084	0.050	21.914	0.020	0.020	0.000	0.000	0.000	0.000
37	A	130	HIS	0	0.042	0.018	17.890	0.026	0.026	0.000	0.000	0.000	0.000
38	A	131	PHE	0	-0.004	-0.005	17.056	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	132	LEU	0	0.005	0.015	16.905	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	133	ARG	1	0.798	0.887	16.483	-0.168	-0.168	0.000	0.000	0.000	0.000
41	A	134	ARG	1	0.761	0.859	13.051	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	135	GLY	0	-0.028	0.001	12.280	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	136	ILE	0	-0.006	0.016	13.589	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	137	PHE	0	0.000	-0.017	15.358	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	138	PHE	0	0.018	-0.001	14.392	0.035	0.035	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.002	-0.007	16.420	0.027	0.027	0.000	0.000	0.000	0.000
47	A	140	HIS	0	0.055	0.026	19.342	0.004	0.004	0.000	0.000	0.000	0.000
48	A	141	ARG	1	0.759	0.837	23.104	0.105	0.105	0.000	0.000	0.000	0.000
49	A	142	ASP	-1	-0.785	-0.871	26.501	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	143	MET	0	0.093	0.049	25.774	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	144	ASN	0	0.000	-0.012	28.027	0.002	0.002	0.000	0.000	0.000	0.000
52	A	145	GLN	0	0.032	0.029	29.320	0.002	0.002	0.000	0.000	0.000	0.000
53	A	146	VAL	0	0.027	0.019	30.612	0.002	0.002	0.000	0.000	0.000	0.000
54	A	147	LEU	0	-0.012	-0.008	27.646	0.004	0.004	0.000	0.000	0.000	0.000
55	A	148	ASP	-1	-0.835	-0.897	32.020	0.029	0.029	0.000	0.000	0.000	0.000
56	A	149	ALA	0	-0.067	-0.042	34.572	0.002	0.002	0.000	0.000	0.000	0.000
57	A	150	TYR	0	0.029	0.011	33.822	0.003	0.003	0.000	0.000	0.000	0.000
58	A	151	GLU	-1	-0.832	-0.933	31.541	0.059	0.059	0.000	0.000	0.000	0.000
59	A	152	ASN	0	-0.152	-0.060	35.866	0.001	0.001	0.000	0.000	0.000	0.000
60	A	153	LYS	1	0.935	0.940	38.749	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	154	LYS	1	0.891	0.948	39.030	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	155	PRO	0	0.010	0.015	38.246	0.001	0.001	0.000	0.000	0.000	0.000
63	A	156	PHE	0	-0.034	-0.017	31.785	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	157	TYR	0	-0.014	-0.009	36.156	0.003	0.003	0.000	0.000	0.000	0.000
65	A	158	LEU	0	0.010	0.010	30.275	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	159	TYR	0	-0.023	-0.021	32.556	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	160	THR	0	-0.003	0.000	30.786	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	161	GLY	0	0.029	0.025	32.031	0.006	0.006	0.000	0.000	0.000	0.000
69	A	162	ARG	1	0.855	0.917	31.858	0.090	0.090	0.000	0.000	0.000	0.000
70	A	163	GLY	0	0.055	0.035	34.110	0.005	0.005	0.000	0.000	0.000	0.000
71	A	164	PRO	0	-0.034	-0.028	35.624	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	165	SER	0	-0.046	-0.010	35.011	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	166	SER	0	-0.020	-0.021	36.529	0.004	0.004	0.000	0.000	0.000	0.000
74	A	167	GLU	-1	-0.836	-0.920	35.793	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	168	ALA	0	-0.026	0.024	33.028	0.001	0.001	0.000	0.000	0.000	0.000
76	A	169	MET	0	-0.068	-0.037	29.897	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	170	HIS	0	0.002	-0.018	24.090	0.001	0.001	0.000	0.000	0.000	0.000
78	A	171	VAL	0	0.074	0.027	22.301	0.004	0.004	0.000	0.000	0.000	0.000
79	A	172	GLY	0	0.025	0.010	22.252	0.005	0.005	0.000	0.000	0.000	0.000
80	A	173	HIS	0	-0.054	-0.035	23.134	0.007	0.007	0.000	0.000	0.000	0.000
81	A	174	LEU	0	0.050	0.030	25.320	0.008	0.008	0.000	0.000	0.000	0.000
82	A	175	ILE	0	-0.031	0.015	20.058	0.014	0.014	0.000	0.000	0.000	0.000
83	A	176	PRO	0	0.055	0.019	23.217	0.015	0.015	0.000	0.000	0.000	0.000
84	A	177	PHE	0	0.025	0.023	25.376	0.012	0.012	0.000	0.000	0.000	0.000
85	A	178	ILE	0	0.030	0.015	23.993	0.011	0.011	0.000	0.000	0.000	0.000
86	A	179	PHE	0	0.002	-0.006	22.895	0.014	0.014	0.000	0.000	0.000	0.000
87	A	180	THR	0	0.034	-0.004	25.292	0.012	0.012	0.000	0.000	0.000	0.000
88	A	181	LYS	1	0.830	0.919	28.633	0.002	0.002	0.000	0.000	0.000	0.000
89	A	182	TRP	0	0.065	0.034	25.167	0.005	0.005	0.000	0.000	0.000	0.000
90	A	183	LEU	0	-0.022	-0.019	26.031	0.007	0.007	0.000	0.000	0.000	0.000
91	A	184	GLN	0	0.028	-0.003	29.186	0.003	0.003	0.000	0.000	0.000	0.000
92	A	185	ASP	-1	-0.882	-0.946	31.521	0.018	0.018	0.000	0.000	0.000	0.000
93	A	186	VAL	0	-0.068	-0.025	28.679	0.005	0.005	0.000	0.000	0.000	0.000
94	A	187	PHE	0	0.004	-0.002	28.630	0.005	0.005	0.000	0.000	0.000	0.000
95	A	188	ASN	0	-0.082	-0.050	33.720	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	189	VAL	0	0.002	0.009	33.809	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	190	PRO	0	0.022	0.000	36.371	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	191	LEU	0	-0.024	-0.007	33.331	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	192	VAL	0	-0.030	0.005	36.565	0.001	0.001	0.000	0.000	0.000	0.000
100	A	193	ILE	0	0.019	-0.034	34.614	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	194	GLN	0	-0.023	-0.038	36.484	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	195	MET	0	-0.027	0.002	36.939	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	196	THR	0	-0.020	-0.019	37.325	0.003	0.003	0.000	0.000	0.000	0.000
104	A	197	ASP	-1	-0.743	-0.843	39.715	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	198	ASP	-1	-0.773	-0.890	42.383	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	199	GLU	-1	-0.917	-0.957	36.332	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	200	LYS	1	0.886	0.925	35.401	0.101	0.101	0.000	0.000	0.000	0.000
108	A	201	TYR	0	-0.006	0.022	41.059	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	202	LEU	0	-0.019	-0.008	43.100	0.000	0.000	0.000	0.000	0.000	0.000
110	A	203	TRP	0	-0.075	-0.043	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	204	LYS	1	0.854	0.931	36.113	0.112	0.112	0.000	0.000	0.000	0.000
112	A	205	ASP	-1	-0.920	-0.948	42.206	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	206	LEU	0	-0.048	-0.019	42.025	0.001	0.001	0.000	0.000	0.000	0.000
114	A	207	THR	0	0.012	0.021	46.389	0.001	0.001	0.000	0.000	0.000	0.000
115	A	208	LEU	0	0.025	-0.018	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	209	ASP	-1	-0.832	-0.941	48.554	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	210	GLN	0	-0.015	0.006	46.164	0.000	0.000	0.000	0.000	0.000	0.000
118	A	211	ALA	0	-0.009	0.003	43.853	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	212	TYR	0	0.032	0.016	43.747	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	213	SER	0	0.011	-0.001	45.084	0.002	0.002	0.000	0.000	0.000	0.000
121	A	214	TYR	0	0.003	0.002	40.480	0.000	0.000	0.000	0.000	0.000	0.000
122	A	215	ALA	0	-0.038	-0.025	40.469	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	216	VAL	0	0.026	0.021	40.952	0.001	0.001	0.000	0.000	0.000	0.000
124	A	217	GLU	-1	-0.866	-0.935	40.715	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	218	ASN	0	0.030	0.005	36.627	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	219	ALA	0	0.055	0.015	36.960	0.000	0.000	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.920	0.969	38.838	0.044	0.044	0.000	0.000	0.000	0.000
128	A	221	ASP	-1	-0.811	-0.912	33.993	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	222	ILE	0	-0.017	-0.004	33.597	0.002	0.002	0.000	0.000	0.000	0.000
130	A	223	ILE	0	-0.002	-0.002	34.625	0.004	0.004	0.000	0.000	0.000	0.000
131	A	224	ALA	0	0.035	0.038	34.886	0.006	0.006	0.000	0.000	0.000	0.000
132	A	225	CYS	0	-0.151	-0.066	31.163	0.001	0.001	0.000	0.000	0.000	0.000
133	A	226	GLY	0	-0.009	-0.004	32.616	0.006	0.006	0.000	0.000	0.000	0.000
134	A	227	PHE	0	-0.079	-0.038	31.132	0.005	0.005	0.000	0.000	0.000	0.000
135	A	228	ASP	-1	-0.807	-0.928	35.786	0.005	0.005	0.000	0.000	0.000	0.000
136	A	229	ILE	0	0.081	0.032	38.566	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	230	ASN	0	-0.069	-0.020	41.602	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	231	LYS	1	0.809	0.918	35.585	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	232	THR	0	0.024	0.007	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	233	PHE	0	-0.078	-0.025	39.485	0.001	0.001	0.000	0.000	0.000	0.000
141	A	234	ILE	0	0.032	0.008	38.313	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	235	PHE	0	0.011	-0.003	39.952	0.001	0.001	0.000	0.000	0.000	0.000
143	A	236	SER	0	0.005	-0.039	41.517	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	237	ASP	-1	-0.756	-0.858	41.550	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	238	LEU	0	-0.102	-0.072	44.327	0.003	0.003	0.000	0.000	0.000	0.000
146	A	239	ASP	-1	-0.920	-0.950	46.927	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	240	TYR	0	0.002	-0.032	45.156	0.003	0.003	0.000	0.000	0.000	0.000
148	A	241	MET	0	-0.014	0.009	45.746	0.003	0.003	0.000	0.000	0.000	0.000
149	A	242	GLY	0	-0.040	-0.022	48.820	0.002	0.002	0.000	0.000	0.000	0.000
150	A	243	MET	0	-0.050	-0.003	50.203	0.003	0.003	0.000	0.000	0.000	0.000
151	A	244	SER	0	0.067	0.030	48.040	0.002	0.002	0.000	0.000	0.000	0.000
152	A	245	SER	0	-0.046	-0.018	50.975	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	246	GLY	0	-0.028	-0.024	48.801	0.001	0.001	0.000	0.000	0.000	0.000
154	A	247	PHE	0	0.044	0.016	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	248	TYR	0	0.110	0.050	46.675	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	249	LYS	1	0.934	0.966	48.775	0.025	0.025	0.000	0.000	0.000	0.000
157	A	250	ASN	0	0.030	0.008	44.259	0.000	0.000	0.000	0.000	0.000	0.000
158	A	251	VAL	0	0.013	0.021	44.350	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	252	VAL	0	0.014	0.008	45.689	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	253	LYS	1	0.878	0.943	46.509	0.032	0.032	0.000	0.000	0.000	0.000
161	A	254	ILE	0	0.013	0.018	40.962	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	255	GLN	0	0.011	-0.015	43.983	0.000	0.000	0.000	0.000	0.000	0.000
163	A	256	LYS	1	0.922	0.985	45.665	0.039	0.039	0.000	0.000	0.000	0.000
164	A	257	HIS	0	-0.131	-0.078	43.733	0.002	0.002	0.000	0.000	0.000	0.000
165	A	258	VAL	0	-0.019	-0.003	40.154	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	259	THR	0	-0.020	-0.013	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	260	PHE	0	0.135	0.037	42.346	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	261	ASN	0	0.056	0.022	41.653	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	262	GLN	0	0.008	0.021	38.661	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	263	VAL	0	0.069	0.037	37.328	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	264	LYS	1	0.894	0.974	37.417	0.090	0.090	0.000	0.000	0.000	0.000
172	A	265	GLY	0	-0.016	-0.005	36.212	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	266	ILE	0	-0.077	-0.030	32.210	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	267	PHE	0	-0.001	-0.026	32.637	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	268	GLY	0	-0.021	0.003	34.781	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	269	PHE	0	-0.042	-0.023	36.430	0.000	0.000	0.000	0.000	0.000	0.000
177	A	270	THR	0	0.018	0.007	39.847	0.003	0.003	0.000	0.000	0.000	0.000
178	A	271	ASP	-1	-0.895	-0.959	42.367	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	272	SER	0	-0.086	-0.050	45.067	0.004	0.004	0.000	0.000	0.000	0.000
180	A	273	ASP	-1	-0.898	-0.939	41.531	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	274	CYS	0	-0.003	0.010	45.037	0.003	0.003	0.000	0.000	0.000	0.000
182	A	275	ILE	0	0.067	0.005	45.877	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	276	GLY	0	0.009	0.011	46.368	0.001	0.001	0.000	0.000	0.000	0.000
184	A	277	LYS	1	0.975	0.974	40.870	0.100	0.100	0.000	0.000	0.000	0.000
185	A	278	ILE	0	-0.012	0.004	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	279	SER	0	-0.063	-0.025	42.609	0.001	0.001	0.000	0.000	0.000	0.000
187	A	280	PHE	0	0.049	0.009	37.685	0.002	0.002	0.000	0.000	0.000	0.000
188	A	281	PRO	0	0.011	0.011	37.799	0.002	0.002	0.000	0.000	0.000	0.000
189	A	282	ALA	0	-0.015	-0.010	38.810	0.001	0.001	0.000	0.000	0.000	0.000
190	A	283	ILE	0	-0.034	-0.013	41.306	0.004	0.004	0.000	0.000	0.000	0.000
191	A	284	GLN	0	0.014	0.004	34.870	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	285	ALA	0	-0.022	-0.001	36.576	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	286	ALA	0	0.015	0.001	37.975	0.004	0.004	0.000	0.000	0.000	0.000
194	A	287	PRO	0	-0.032	0.017	37.617	0.006	0.006	0.000	0.000	0.000	0.000
195	A	288	SER	0	-0.015	-0.004	35.758	0.002	0.002	0.000	0.000	0.000	0.000
196	A	289	PHE	0	-0.009	-0.013	37.529	0.002	0.002	0.000	0.000	0.000	0.000
197	A	290	SER	0	0.108	0.059	40.684	0.000	0.000	0.000	0.000	0.000	0.000
198	A	291	ASN	0	0.010	-0.010	42.395	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	292	SER	0	-0.030	-0.038	42.479	0.001	0.001	0.000	0.000	0.000	0.000
200	A	293	PHE	0	0.021	0.013	40.465	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	294	PRO	0	-0.007	0.000	45.546	0.003	0.003	0.000	0.000	0.000	0.000
202	A	295	GLN	0	0.010	0.003	48.477	0.002	0.002	0.000	0.000	0.000	0.000
203	A	296	ILE	0	0.011	0.009	42.744	0.001	0.001	0.000	0.000	0.000	0.000
204	A	297	PHE	0	-0.012	-0.005	40.011	0.003	0.003	0.000	0.000	0.000	0.000
205	A	298	ARG	1	0.881	0.937	45.873	0.005	0.005	0.000	0.000	0.000	0.000
206	A	299	ASP	-1	-0.900	-0.961	49.295	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	300	ARG	1	0.908	0.977	44.118	0.002	0.002	0.000	0.000	0.000	0.000
208	A	301	THR	0	-0.048	-0.036	44.433	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	302	ASP	-1	-0.914	-0.963	42.389	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	303	ILE	0	-0.050	0.000	39.224	0.002	0.002	0.000	0.000	0.000	0.000
211	A	304	GLN	0	-0.013	-0.013	34.134	0.001	0.001	0.000	0.000	0.000	0.000
212	A	305	CYS	0	-0.009	0.006	34.948	0.000	0.000	0.000	0.000	0.000	0.000
213	A	306	LEU	0	-0.016	-0.001	27.907	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	307	ILE	0	0.019	-0.009	28.961	0.001	0.001	0.000	0.000	0.000	0.000
215	A	308	PRO	0	-0.043	0.000	25.611	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	309	CYS	0	-0.075	-0.031	24.465	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	310	ALA	0	0.080	0.036	21.517	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	311	ILE	0	0.013	-0.023	17.942	0.010	0.010	0.000	0.000	0.000	0.000
219	A	312	ASP	-1	-0.899	-0.957	20.935	-0.259	-0.259	0.000	0.000	0.000	0.000
220	A	313	GLN	0	0.050	0.025	22.471	0.013	0.013	0.000	0.000	0.000	0.000
221	A	314	ASP	-1	-0.804	-0.868	24.133	-0.116	-0.116	0.000	0.000	0.000	0.000
222	A	315	PRO	0	-0.012	-0.018	25.120	0.017	0.017	0.000	0.000	0.000	0.000
223	A	316	TYR	0	-0.016	-0.007	27.893	0.007	0.007	0.000	0.000	0.000	0.000
224	A	317	PHE	0	0.048	0.029	27.759	0.012	0.012	0.000	0.000	0.000	0.000
225	A	318	ARG	1	0.927	0.978	29.948	0.126	0.126	0.000	0.000	0.000	0.000
226	A	319	MET	0	0.000	0.016	31.499	0.010	0.010	0.000	0.000	0.000	0.000
227	A	320	THR	0	0.052	0.012	34.345	0.005	0.005	0.000	0.000	0.000	0.000
228	A	321	ARG	1	0.787	0.857	30.256	0.070	0.070	0.000	0.000	0.000	0.000
229	A	322	ASP	-1	-0.907	-0.955	34.166	-0.075	-0.075	0.000	0.000	0.000	0.000
230	A	323	VAL	0	-0.077	-0.044	36.445	0.005	0.005	0.000	0.000	0.000	0.000
231	A	324	ALA	0	0.029	0.022	37.439	0.004	0.004	0.000	0.000	0.000	0.000
232	A	325	PRO	0	0.008	0.021	38.166	0.004	0.004	0.000	0.000	0.000	0.000
233	A	326	ARG	1	0.924	0.962	40.051	0.060	0.060	0.000	0.000	0.000	0.000
234	A	327	ILE	0	-0.071	-0.009	42.307	0.001	0.001	0.000	0.000	0.000	0.000
235	A	328	GLY	0	-0.049	-0.025	44.716	0.002	0.002	0.000	0.000	0.000	0.000
236	A	329	TYR	0	-0.013	-0.005	41.187	0.004	0.004	0.000	0.000	0.000	0.000
237	A	330	PRO	0	0.002	0.009	37.700	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	331	LYS	1	0.928	0.945	33.514	0.052	0.052	0.000	0.000	0.000	0.000
239	A	332	PRO	0	0.019	0.033	32.861	0.005	0.005	0.000	0.000	0.000	0.000
240	A	333	ALA	0	0.045	0.030	29.196	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	334	LEU	0	-0.040	-0.025	26.150	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	335	LEU	0	-0.003	-0.001	23.186	0.009	0.009	0.000	0.000	0.000	0.000
243	A	336	HIS	0	-0.002	0.023	20.074	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	337	SER	0	0.041	0.022	18.502	0.017	0.017	0.000	0.000	0.000	0.000
245	A	338	THR	0	-0.050	-0.031	13.475	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	339	PHE	0	-0.040	-0.025	15.340	0.046	0.046	0.000	0.000	0.000	0.000
247	A	340	PHE	0	0.015	0.004	15.904	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	341	PRO	0	-0.014	-0.023	14.126	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	342	ALA	0	0.022	0.025	16.789	0.058	0.058	0.000	0.000	0.000	0.000
250	A	343	LEU	0	-0.017	-0.010	18.225	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	344	GLN	0	0.029	-0.011	18.570	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	345	GLY	0	0.028	-0.006	16.307	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	346	ALA	0	0.003	0.007	11.855	0.045	0.045	0.000	0.000	0.000	0.000
254	A	347	GLN	0	-0.017	-0.016	12.910	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	348	THR	0	0.023	0.024	15.535	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	349	LYS	1	0.933	0.952	19.120	0.365	0.365	0.000	0.000	0.000	0.000
257	A	350	MET	0	0.028	0.031	21.630	0.015	0.015	0.000	0.000	0.000	0.000
258	A	351	SER	0	-0.024	-0.030	24.307	0.004	0.004	0.000	0.000	0.000	0.000
259	A	352	ALA	0	0.016	0.002	28.060	0.000	0.000	0.000	0.000	0.000	0.000
260	A	353	SER	0	-0.012	0.009	30.603	0.008	0.008	0.000	0.000	0.000	0.000
261	A	354	ASP	-1	-0.854	-0.911	28.272	-0.210	-0.210	0.000	0.000	0.000	0.000
262	A	355	PRO	0	-0.013	-0.016	28.733	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	356	ASN	0	-0.074	-0.068	26.633	0.015	0.015	0.000	0.000	0.000	0.000
264	A	357	SER	0	0.090	0.063	24.259	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	358	SER	0	-0.014	-0.024	23.099	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	359	ILE	0	-0.023	0.007	22.954	0.012	0.012	0.000	0.000	0.000	0.000
267	A	360	PHE	0	0.026	0.001	26.185	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	361	LEU	0	-0.029	0.003	27.871	0.005	0.005	0.000	0.000	0.000	0.000
269	A	362	THR	0	0.035	-0.008	30.757	0.011	0.011	0.000	0.000	0.000	0.000
270	A	363	ASP	-1	-0.828	-0.881	29.502	-0.110	-0.110	0.000	0.000	0.000	0.000
271	A	364	THR	0	0.034	-0.011	32.097	0.008	0.008	0.000	0.000	0.000	0.000
272	A	365	ALA	0	0.076	0.027	30.422	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	366	LYS	1	0.952	0.978	29.993	0.044	0.044	0.000	0.000	0.000	0.000
274	A	367	GLN	0	0.069	0.046	30.466	0.001	0.001	0.000	0.000	0.000	0.000
275	A	368	ILE	0	0.071	0.054	25.490	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	369	LYS	1	0.985	0.995	25.710	0.033	0.033	0.000	0.000	0.000	0.000
277	A	370	THR	0	-0.111	-0.079	25.704	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	371	LYS	1	0.828	0.910	25.344	0.126	0.126	0.000	0.000	0.000	0.000
279	A	372	VAL	0	0.036	0.027	20.207	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	373	ASN	0	-0.039	-0.037	21.256	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	374	LYS	1	0.897	0.948	22.501	0.145	0.145	0.000	0.000	0.000	0.000
282	A	375	HIS	0	-0.040	-0.020	22.656	0.006	0.006	0.000	0.000	0.000	0.000
283	A	376	ALA	0	0.023	0.038	17.841	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	377	PHE	0	-0.037	0.001	12.594	0.045	0.045	0.000	0.000	0.000	0.000
285	A	378	SER	0	-0.006	0.003	14.512	0.023	0.023	0.000	0.000	0.000	0.000
286	A	379	GLY	0	-0.011	-0.017	10.400	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	380	GLY	0	-0.020	-0.016	10.308	0.009	0.009	0.000	0.000	0.000	0.000
288	A	381	ARG	1	0.840	0.941	9.788	0.367	0.367	0.000	0.000	0.000	0.000
289	A	382	ASP	-1	-0.889	-0.932	14.810	-0.351	-0.351	0.000	0.000	0.000	0.000
290	A	383	THR	0	-0.020	-0.001	18.027	0.028	0.028	0.000	0.000	0.000	0.000
291	A	384	ILE	0	0.017	0.001	18.120	0.015	0.015	0.000	0.000	0.000	0.000
292	A	385	GLU	-1	-0.870	-0.960	18.896	0.005	0.005	0.000	0.000	0.000	0.000
293	A	386	GLU	-1	-0.854	-0.925	14.675	-0.247	-0.247	0.000	0.000	0.000	0.000
294	A	387	HIS	0	-0.041	-0.050	12.765	0.002	0.002	0.000	0.000	0.000	0.000
295	A	388	ARG	1	0.852	0.948	14.565	-0.105	-0.105	0.000	0.000	0.000	0.000
296	A	389	GLN	0	-0.003	-0.002	14.606	0.044	0.044	0.000	0.000	0.000	0.000
297	A	390	PHE	0	-0.107	-0.039	10.984	0.044	0.044	0.000	0.000	0.000	0.000
298	A	391	GLY	0	0.050	0.043	9.641	0.145	0.145	0.000	0.000	0.000	0.000
299	A	392	GLY	0	-0.026	-0.024	9.743	-0.242	-0.242	0.000	0.000	0.000	0.000
300	A	393	ASN	0	-0.058	-0.046	4.871	-0.309	-0.309	0.000	0.000	0.000	0.000
301	A	394	CYS	0	0.019	-0.009	5.974	-0.083	-0.083	0.000	0.000	0.000	0.000
302	A	395	ASP	-1	-0.908	-0.953	3.893	-3.464	-2.858	0.003	-0.179	-0.430	-0.001
303	A	396	VAL	0	-0.003	0.011	6.497	0.008	0.008	0.000	0.000	0.000	0.000
304	A	397	ASP	-1	-0.778	-0.884	9.394	-0.127	-0.127	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.005	-0.007	11.449	0.048	0.048	0.000	0.000	0.000	0.000
306	A	399	SER	0	0.031	-0.005	14.258	0.074	0.074	0.000	0.000	0.000	0.000
307	A	400	PHE	0	0.036	0.009	9.070	0.061	0.061	0.000	0.000	0.000	0.000
308	A	401	MET	0	-0.007	0.011	10.632	0.010	0.010	0.000	0.000	0.000	0.000
309	A	402	TYR	0	-0.017	-0.021	12.713	0.068	0.068	0.000	0.000	0.000	0.000
310	A	403	LEU	0	-0.025	0.007	14.249	0.034	0.034	0.000	0.000	0.000	0.000
311	A	404	THR	0	-0.010	0.007	12.073	0.058	0.058	0.000	0.000	0.000	0.000
312	A	405	PHE	0	-0.035	-0.026	14.433	0.025	0.025	0.000	0.000	0.000	0.000
313	A	406	PHE	0	0.002	-0.028	17.780	0.015	0.015	0.000	0.000	0.000	0.000
314	A	407	LEU	0	-0.024	0.031	16.536	0.006	0.006	0.000	0.000	0.000	0.000
315	A	408	GLU	-1	-0.882	-0.949	18.833	0.075	0.075	0.000	0.000	0.000	0.000
316	A	409	ASP	-1	-0.897	-0.957	20.787	0.259	0.259	0.000	0.000	0.000	0.000
317	A	410	ASP	-1	-0.807	-0.913	17.019	0.260	0.260	0.000	0.000	0.000	0.000
318	A	411	ASP	-1	-0.862	-0.926	16.286	0.411	0.411	0.000	0.000	0.000	0.000
319	A	412	LYS	1	0.957	0.984	17.025	-0.145	-0.145	0.000	0.000	0.000	0.000
320	A	413	LEU	0	0.004	-0.016	12.671	0.004	0.004	0.000	0.000	0.000	0.000
321	A	414	GLU	-1	-0.812	-0.885	10.451	1.267	1.267	0.000	0.000	0.000	0.000
322	A	415	GLN	0	-0.038	-0.005	12.218	0.103	0.103	0.000	0.000	0.000	0.000
323	A	416	ILE	0	0.003	-0.004	12.912	0.040	0.040	0.000	0.000	0.000	0.000
324	A	417	ARG	1	0.852	0.916	5.863	-2.265	-2.265	0.000	0.000	0.000	0.000
325	A	418	LYS	1	0.927	0.949	9.353	-0.664	-0.664	0.000	0.000	0.000	0.000
326	A	419	ASP	-1	-0.872	-0.948	10.759	0.680	0.680	0.000	0.000	0.000	0.000
327	A	420	TYR	0	-0.061	-0.041	9.707	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	421	THR	0	-0.048	-0.031	6.276	0.129	0.129	0.000	0.000	0.000	0.000
329	A	422	SER	0	-0.051	-0.027	8.843	-0.067	-0.067	0.000	0.000	0.000	0.000
330	A	423	GLY	0	0.089	0.046	11.590	-0.108	-0.108	0.000	0.000	0.000	0.000
331	A	424	ALA	0	-0.065	-0.019	13.730	-0.111	-0.111	0.000	0.000	0.000	0.000
332	A	425	MET	0	-0.019	0.010	14.572	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	426	LEU	0	0.029	-0.011	15.012	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	427	THR	0	0.069	0.026	15.589	0.011	0.011	0.000	0.000	0.000	0.000
335	A	428	GLY	0	-0.015	-0.020	16.667	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	429	GLU	-1	-0.921	-0.968	18.770	0.133	0.133	0.000	0.000	0.000	0.000
337	A	430	LEU	0	0.032	0.021	12.477	0.014	0.014	0.000	0.000	0.000	0.000
338	A	431	LYS	1	0.909	0.962	17.114	0.170	0.170	0.000	0.000	0.000	0.000
339	A	432	LYS	1	0.906	0.965	19.446	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	433	ALA	0	0.083	0.047	18.417	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	434	LEU	0	-0.008	0.018	17.335	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	435	ILE	0	-0.079	-0.036	20.016	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	436	GLU	-1	-0.969	-1.000	23.262	0.062	0.062	0.000	0.000	0.000	0.000
344	A	437	VAL	0	-0.010	0.009	20.408	0.006	0.006	0.000	0.000	0.000	0.000
345	A	438	LEU	0	-0.006	-0.019	21.312	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	439	GLN	0	-0.014	-0.016	24.778	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	440	PRO	0	0.021	0.021	26.705	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	441	LEU	0	0.032	0.033	24.213	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	442	ILE	0	-0.021	-0.023	27.040	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	443	ALA	0	-0.017	0.000	29.985	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	444	GLU	-1	-0.886	-0.963	31.105	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	445	HIS	0	-0.025	0.003	31.299	0.000	0.000	0.000	0.000	0.000	0.000
353	A	446	GLN	0	-0.021	-0.028	33.228	0.003	0.003	0.000	0.000	0.000	0.000
354	A	447	ALA	0	-0.098	-0.041	35.520	0.000	0.000	0.000	0.000	0.000	0.000
355	A	448	ARG	1	1.005	1.015	33.362	0.001	0.001	0.000	0.000	0.000	0.000
356	A	449	ARG	1	0.834	0.910	36.752	0.051	0.051	0.000	0.000	0.000	0.000
357	A	450	LYS	1	0.833	0.913	38.518	0.030	0.030	0.000	0.000	0.000	0.000
358	A	451	GLU	-1	-0.915	-0.947	40.353	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	452	VAL	0	-0.062	-0.024	39.970	0.002	0.002	0.000	0.000	0.000	0.000
360	A	453	THR	0	-0.002	0.002	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	454	ASP	-1	-0.853	-0.928	46.465	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	455	GLU	-1	-0.921	-0.974	48.346	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.051	0.035	43.187	0.000	0.000	0.000	0.000	0.000	0.000
364	A	457	VAL	0	-0.004	-0.003	43.397	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	458	LYS	1	0.898	0.942	44.989	0.021	0.021	0.000	0.000	0.000	0.000
366	A	459	GLU	-1	-0.932	-0.956	46.702	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	460	PHE	0	-0.034	-0.040	39.836	0.000	0.000	0.000	0.000	0.000	0.000
368	A	461	MET	0	-0.002	0.000	43.157	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	462	THR	0	-0.064	-0.022	45.229	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	463	PRO	0	-0.018	-0.006	47.131	0.002	0.002	0.000	0.000	0.000	0.000
371	A	464	ARG	1	0.862	0.936	43.343	0.018	0.018	0.000	0.000	0.000	0.000
372	A	465	LYS	1	0.942	0.970	47.173	0.005	0.005	0.000	0.000	0.000	0.000
373	A	466	LEU	0	-0.010	0.011	41.833	0.000	0.000	0.000	0.000	0.000	0.000
374	A	467	SER	0	0.021	0.005	44.335	0.000	0.000	0.000	0.000	0.000	0.000
375	A	468	PHE	0	-0.071	-0.036	40.060	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	469	ASP	-1	-0.781	-0.869	38.584	0.029	0.029	0.000	0.000	0.000	0.000
377	A	470	PHE	0	-0.112	-0.022	38.237	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	471	GLN	0	0.022	0.016	42.690	-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)