FMO DATABASE

FMODB ID: 49Q4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6638056.600698
FMO2-HF: Nuclear repulsion	6485735.614647
FMO2-HF: Total energy	-152320.986051
FMO2-MP2: Total energy	-152764.614166

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.
-9.943	-3.373	1.123	-4.048	-3.646	-0.02

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 : 0.018 / q_NPA : 0.019

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	0.936	0.946	3.648	-0.459	2.247	-0.008	-1.552	-1.147	0.005
4	A	97	GLY	0	0.002	0.031	5.680	0.439	0.439	0.000	0.000	0.000	0.000
5	A	98	ILE	0	-0.024	-0.019	6.918	0.215	0.215	0.000	0.000	0.000	0.000
6	A	99	ASP	-1	-0.851	-0.911	7.575	0.647	0.647	0.000	0.000	0.000	0.000
7	A	100	TYR	0	0.061	0.026	10.140	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	101	ASP	-1	-0.784	-0.878	11.604	0.653	0.653	0.000	0.000	0.000	0.000
9	A	102	LYS	1	0.887	0.934	12.712	-0.477	-0.477	0.000	0.000	0.000	0.000
10	A	103	LEU	0	-0.031	-0.024	14.970	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	104	ILE	0	0.015	0.025	15.995	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	105	VAL	0	-0.006	-0.002	17.729	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	106	ARG	1	0.904	0.965	19.214	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	107	PHE	0	-0.002	-0.009	19.828	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	108	GLY	0	0.025	0.034	22.407	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	109	SER	0	-0.078	-0.034	20.418	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	110	SER	0	0.024	0.009	21.742	0.011	0.011	0.000	0.000	0.000	0.000
18	A	111	LYS	1	0.861	0.899	12.278	-0.622	-0.622	0.000	0.000	0.000	0.000
19	A	112	ILE	0	-0.047	-0.020	17.996	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	113	ASP	-1	-0.836	-0.904	16.805	0.358	0.358	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.930	0.938	13.872	-0.459	-0.459	0.000	0.000	0.000	0.000
22	A	115	GLU	-1	-0.918	-0.939	18.466	0.274	0.274	0.000	0.000	0.000	0.000
23	A	116	LEU	0	-0.023	-0.016	21.514	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	117	ILE	0	-0.023	-0.014	17.466	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	118	ASN	0	0.027	0.005	21.116	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	119	ARG	1	0.693	0.813	23.507	-0.163	-0.163	0.000	0.000	0.000	0.000
27	A	120	ILE	0	0.015	0.003	23.077	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.914	-0.944	23.758	0.174	0.174	0.000	0.000	0.000	0.000
29	A	122	ARG	1	0.910	0.954	26.268	-0.182	-0.182	0.000	0.000	0.000	0.000
30	A	123	ALA	0	-0.038	-0.018	29.160	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	124	THR	0	-0.028	-0.027	28.299	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	125	GLY	0	-0.005	0.013	30.524	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	126	GLN	0	-0.030	-0.021	28.525	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	127	ARG	1	0.892	0.952	19.033	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	128	PRO	0	-0.001	0.006	20.584	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	129	HIS	0	0.089	0.051	21.228	0.016	0.016	0.000	0.000	0.000	0.000
37	A	130	HIS	0	-0.011	-0.021	16.981	0.046	0.046	0.000	0.000	0.000	0.000
38	A	131	PHE	0	-0.007	-0.013	16.324	0.020	0.020	0.000	0.000	0.000	0.000
39	A	132	LEU	0	0.020	0.022	16.430	0.023	0.023	0.000	0.000	0.000	0.000
40	A	133	ARG	1	0.737	0.853	16.183	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	134	ARG	1	0.779	0.851	12.175	0.021	0.021	0.000	0.000	0.000	0.000
42	A	135	GLY	0	-0.006	0.017	11.465	0.020	0.020	0.000	0.000	0.000	0.000
43	A	136	ILE	0	-0.010	0.011	13.420	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	137	PHE	0	0.003	0.006	15.173	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	138	PHE	0	-0.006	-0.004	14.403	0.034	0.034	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.014	-0.014	16.359	0.048	0.048	0.000	0.000	0.000	0.000
47	A	140	HIS	0	0.067	0.033	19.252	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	141	ARG	1	0.775	0.860	23.039	-0.116	-0.116	0.000	0.000	0.000	0.000
49	A	142	ASP	-1	-0.769	-0.857	26.374	0.100	0.100	0.000	0.000	0.000	0.000
50	A	143	MET	0	0.064	0.039	25.292	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	144	ASN	0	-0.040	-0.026	27.836	0.003	0.003	0.000	0.000	0.000	0.000
52	A	145	GLN	0	0.003	0.023	29.127	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	146	VAL	0	0.027	0.015	30.417	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	147	LEU	0	-0.003	0.009	26.854	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	148	ASP	-1	-0.784	-0.881	31.481	0.126	0.126	0.000	0.000	0.000	0.000
56	A	149	ALA	0	-0.038	-0.012	34.094	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	150	TYR	0	-0.031	-0.037	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	151	GLU	-1	-0.773	-0.886	31.409	0.132	0.132	0.000	0.000	0.000	0.000
59	A	152	ASN	0	-0.115	-0.045	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	153	LYS	1	0.859	0.926	38.287	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	154	LYS	1	0.831	0.910	38.849	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	155	PRO	0	-0.006	0.015	38.253	0.003	0.003	0.000	0.000	0.000	0.000
63	A	156	PHE	0	-0.034	-0.024	31.583	0.002	0.002	0.000	0.000	0.000	0.000
64	A	157	TYR	0	-0.012	-0.031	36.021	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	158	LEU	0	0.012	0.016	30.207	0.005	0.005	0.000	0.000	0.000	0.000
66	A	159	TYR	0	-0.001	-0.021	32.520	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	160	THR	0	-0.027	-0.024	29.818	0.003	0.003	0.000	0.000	0.000	0.000
68	A	161	GLY	0	0.052	0.023	31.577	0.000	0.000	0.000	0.000	0.000	0.000
69	A	162	ARG	1	0.826	0.908	30.929	0.035	0.035	0.000	0.000	0.000	0.000
70	A	163	GLY	0	0.058	0.032	33.746	0.001	0.001	0.000	0.000	0.000	0.000
71	A	164	PRO	0	-0.040	0.001	35.476	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	165	SER	0	-0.016	-0.020	34.824	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	166	SER	0	0.018	0.008	36.426	0.001	0.001	0.000	0.000	0.000	0.000
74	A	167	GLU	-1	-0.798	-0.903	36.081	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	168	ALA	0	-0.040	0.005	32.191	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	169	MET	0	-0.052	-0.033	29.597	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	170	HIS	0	0.013	0.002	23.710	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	171	VAL	0	0.051	0.023	21.802	0.009	0.009	0.000	0.000	0.000	0.000
79	A	172	GLY	0	0.030	0.013	21.718	0.006	0.006	0.000	0.000	0.000	0.000
80	A	173	HIS	0	-0.038	-0.032	22.623	0.015	0.015	0.000	0.000	0.000	0.000
81	A	174	LEU	0	0.051	0.022	25.207	0.012	0.012	0.000	0.000	0.000	0.000
82	A	175	ILE	0	-0.038	0.009	19.461	0.011	0.011	0.000	0.000	0.000	0.000
83	A	176	PRO	0	0.014	0.005	22.650	0.016	0.016	0.000	0.000	0.000	0.000
84	A	177	PHE	0	0.029	0.010	24.931	0.009	0.009	0.000	0.000	0.000	0.000
85	A	178	ILE	0	0.041	0.019	23.734	0.006	0.006	0.000	0.000	0.000	0.000
86	A	179	PHE	0	0.008	0.003	22.568	0.012	0.012	0.000	0.000	0.000	0.000
87	A	180	THR	0	0.012	-0.008	25.060	0.010	0.010	0.000	0.000	0.000	0.000
88	A	181	LYS	1	0.857	0.931	28.560	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	182	TRP	0	0.032	0.012	24.865	0.008	0.008	0.000	0.000	0.000	0.000
90	A	183	LEU	0	-0.002	-0.009	25.978	0.006	0.006	0.000	0.000	0.000	0.000
91	A	184	GLN	0	0.028	-0.013	29.053	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	185	ASP	-1	-0.818	-0.883	31.491	0.032	0.032	0.000	0.000	0.000	0.000
93	A	186	VAL	0	-0.041	-0.016	27.807	0.001	0.001	0.000	0.000	0.000	0.000
94	A	187	PHE	0	0.004	-0.006	27.836	0.008	0.008	0.000	0.000	0.000	0.000
95	A	188	ASN	0	-0.034	-0.022	32.906	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	189	VAL	0	0.007	0.023	33.290	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	190	PRO	0	0.011	0.004	36.025	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	191	LEU	0	-0.041	-0.022	32.955	0.004	0.004	0.000	0.000	0.000	0.000
99	A	192	VAL	0	-0.046	-0.016	36.248	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	193	ILE	0	0.007	-0.016	34.144	0.001	0.001	0.000	0.000	0.000	0.000
101	A	194	GLN	0	-0.021	-0.020	36.107	0.000	0.000	0.000	0.000	0.000	0.000
102	A	195	MET	0	-0.032	-0.005	36.458	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	196	THR	0	0.039	0.009	37.067	0.000	0.000	0.000	0.000	0.000	0.000
104	A	197	ASP	-1	-0.741	-0.878	39.418	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	198	ASP	-1	-0.798	-0.904	41.997	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	199	GLU	-1	-0.805	-0.868	36.172	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	200	LYS	1	0.758	0.850	35.122	0.020	0.020	0.000	0.000	0.000	0.000
108	A	201	TYR	0	-0.010	-0.002	40.449	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	202	LEU	0	-0.033	-0.008	42.531	0.000	0.000	0.000	0.000	0.000	0.000
110	A	203	TRP	0	-0.050	-0.036	37.952	0.000	0.000	0.000	0.000	0.000	0.000
111	A	204	LYS	1	0.848	0.926	35.972	0.037	0.037	0.000	0.000	0.000	0.000
112	A	205	ASP	-1	-0.912	-0.936	41.963	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	206	LEU	0	-0.037	-0.015	41.930	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	207	THR	0	0.007	-0.016	46.398	0.002	0.002	0.000	0.000	0.000	0.000
115	A	208	LEU	0	0.001	-0.006	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	209	ASP	-1	-0.810	-0.910	47.702	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	210	GLN	0	-0.009	0.005	45.380	0.001	0.001	0.000	0.000	0.000	0.000
118	A	211	ALA	0	-0.004	0.012	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	212	TYR	0	-0.036	-0.030	43.098	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	213	SER	0	0.019	0.006	44.738	0.000	0.000	0.000	0.000	0.000	0.000
121	A	214	TYR	0	-0.030	-0.027	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	215	ALA	0	-0.022	-0.005	40.059	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	216	VAL	0	0.017	0.006	40.824	0.001	0.001	0.000	0.000	0.000	0.000
124	A	217	GLU	-1	-0.805	-0.887	40.601	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	218	ASN	0	0.007	-0.005	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	219	ALA	0	0.025	0.004	36.463	0.001	0.001	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.832	0.898	38.230	0.023	0.023	0.000	0.000	0.000	0.000
128	A	221	ASP	-1	-0.831	-0.886	33.716	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	222	ILE	0	0.003	-0.001	32.485	0.000	0.000	0.000	0.000	0.000	0.000
130	A	223	ILE	0	0.002	0.007	34.453	0.003	0.003	0.000	0.000	0.000	0.000
131	A	224	ALA	0	0.016	0.018	35.044	0.003	0.003	0.000	0.000	0.000	0.000
132	A	225	CYS	0	-0.121	-0.053	30.984	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	226	GLY	0	0.007	0.011	32.250	0.004	0.004	0.000	0.000	0.000	0.000
134	A	227	PHE	0	-0.038	-0.027	30.802	0.005	0.005	0.000	0.000	0.000	0.000
135	A	228	ASP	-1	-0.777	-0.880	35.454	0.020	0.020	0.000	0.000	0.000	0.000
136	A	229	ILE	0	0.056	0.053	38.303	0.002	0.002	0.000	0.000	0.000	0.000
137	A	230	ASN	0	-0.036	-0.029	41.710	0.000	0.000	0.000	0.000	0.000	0.000
138	A	231	LYS	1	0.740	0.876	35.750	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	232	THR	0	-0.023	-0.031	36.462	0.001	0.001	0.000	0.000	0.000	0.000
140	A	233	PHE	0	-0.056	-0.022	39.614	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	234	ILE	0	0.017	0.011	38.172	0.001	0.001	0.000	0.000	0.000	0.000
142	A	235	PHE	0	-0.010	-0.021	39.186	0.000	0.000	0.000	0.000	0.000	0.000
143	A	236	SER	0	0.043	-0.003	41.175	0.000	0.000	0.000	0.000	0.000	0.000
144	A	237	ASP	-1	-0.796	-0.908	40.684	0.008	0.008	0.000	0.000	0.000	0.000
145	A	238	LEU	0	-0.051	-0.033	43.871	0.002	0.002	0.000	0.000	0.000	0.000
146	A	239	ASP	-1	-0.876	-0.909	46.728	0.000	0.000	0.000	0.000	0.000	0.000
147	A	240	TYR	0	0.052	-0.010	44.596	0.002	0.002	0.000	0.000	0.000	0.000
148	A	241	MET	0	-0.040	-0.011	45.685	0.003	0.003	0.000	0.000	0.000	0.000
149	A	242	GLY	0	-0.020	0.001	48.597	0.001	0.001	0.000	0.000	0.000	0.000
150	A	243	MET	0	-0.064	-0.017	49.907	0.001	0.001	0.000	0.000	0.000	0.000
151	A	244	SER	0	0.055	0.023	47.837	0.002	0.002	0.000	0.000	0.000	0.000
152	A	245	SER	0	-0.032	-0.012	50.386	0.000	0.000	0.000	0.000	0.000	0.000
153	A	246	GLY	0	-0.002	-0.009	48.576	0.001	0.001	0.000	0.000	0.000	0.000
154	A	247	PHE	0	0.049	0.023	41.574	0.001	0.001	0.000	0.000	0.000	0.000
155	A	248	TYR	0	0.086	0.028	46.129	0.001	0.001	0.000	0.000	0.000	0.000
156	A	249	LYS	1	0.885	0.941	48.484	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	250	ASN	0	0.024	0.010	43.762	0.002	0.002	0.000	0.000	0.000	0.000
158	A	251	VAL	0	0.013	0.020	43.706	0.001	0.001	0.000	0.000	0.000	0.000
159	A	252	VAL	0	0.029	0.016	45.201	0.001	0.001	0.000	0.000	0.000	0.000
160	A	253	LYS	1	0.823	0.899	46.215	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	254	ILE	0	-0.007	0.009	40.528	0.002	0.002	0.000	0.000	0.000	0.000
162	A	255	GLN	0	0.018	-0.003	43.625	0.001	0.001	0.000	0.000	0.000	0.000
163	A	256	LYS	1	0.873	0.948	45.281	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	257	HIS	0	-0.053	-0.029	43.705	0.001	0.001	0.000	0.000	0.000	0.000
165	A	258	VAL	0	0.004	-0.005	39.748	0.004	0.004	0.000	0.000	0.000	0.000
166	A	259	THR	0	0.014	-0.003	42.308	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	260	PHE	0	0.073	0.020	42.039	0.001	0.001	0.000	0.000	0.000	0.000
168	A	261	ASN	0	0.052	0.008	41.403	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	262	GLN	0	-0.001	0.032	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	263	VAL	0	0.030	0.021	36.903	0.001	0.001	0.000	0.000	0.000	0.000
171	A	264	LYS	1	0.794	0.895	37.013	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	265	GLY	0	-0.012	-0.003	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	266	ILE	0	-0.060	-0.018	31.527	0.003	0.003	0.000	0.000	0.000	0.000
174	A	267	PHE	0	-0.003	-0.019	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	268	GLY	0	-0.006	0.020	34.445	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	269	PHE	0	-0.040	-0.016	35.866	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	270	THR	0	0.053	0.022	39.332	0.003	0.003	0.000	0.000	0.000	0.000
178	A	271	ASP	-1	-0.832	-0.914	41.900	0.001	0.001	0.000	0.000	0.000	0.000
179	A	272	SER	0	-0.019	-0.010	44.781	0.000	0.000	0.000	0.000	0.000	0.000
180	A	273	ASP	-1	-0.851	-0.910	40.985	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	274	CYS	0	-0.009	0.000	44.467	0.002	0.002	0.000	0.000	0.000	0.000
182	A	275	ILE	0	0.070	0.003	45.505	0.001	0.001	0.000	0.000	0.000	0.000
183	A	276	GLY	0	0.026	0.029	46.214	0.002	0.002	0.000	0.000	0.000	0.000
184	A	277	LYS	1	0.902	0.950	40.486	0.019	0.019	0.000	0.000	0.000	0.000
185	A	278	ILE	0	-0.023	-0.010	41.391	0.002	0.002	0.000	0.000	0.000	0.000
186	A	279	SER	0	-0.061	-0.039	42.520	0.003	0.003	0.000	0.000	0.000	0.000
187	A	280	PHE	0	0.055	0.024	36.832	0.003	0.003	0.000	0.000	0.000	0.000
188	A	281	PRO	0	0.000	-0.004	37.341	0.002	0.002	0.000	0.000	0.000	0.000
189	A	282	ALA	0	-0.024	-0.014	38.400	0.003	0.003	0.000	0.000	0.000	0.000
190	A	283	ILE	0	-0.005	0.001	40.890	0.003	0.003	0.000	0.000	0.000	0.000
191	A	284	GLN	0	0.038	0.019	33.682	0.000	0.000	0.000	0.000	0.000	0.000
192	A	285	ALA	0	-0.043	-0.001	36.363	0.003	0.003	0.000	0.000	0.000	0.000
193	A	286	ALA	0	0.030	0.010	37.653	0.004	0.004	0.000	0.000	0.000	0.000
194	A	287	PRO	0	0.001	0.024	37.026	0.002	0.002	0.000	0.000	0.000	0.000
195	A	288	SER	0	-0.020	-0.002	35.535	0.003	0.003	0.000	0.000	0.000	0.000
196	A	289	PHE	0	-0.019	-0.017	37.036	0.005	0.005	0.000	0.000	0.000	0.000
197	A	290	SER	0	0.068	0.022	40.314	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	291	ASN	0	-0.024	-0.015	42.065	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	292	SER	0	-0.006	-0.016	42.289	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	293	PHE	0	0.022	0.028	40.360	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	294	PRO	0	0.001	0.009	45.456	0.002	0.002	0.000	0.000	0.000	0.000
202	A	295	GLN	0	-0.029	-0.029	48.222	0.003	0.003	0.000	0.000	0.000	0.000
203	A	296	ILE	0	-0.016	0.009	42.621	0.000	0.000	0.000	0.000	0.000	0.000
204	A	297	PHE	0	0.001	-0.009	39.991	0.002	0.002	0.000	0.000	0.000	0.000
205	A	298	ARG	1	0.890	0.950	45.971	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	299	ASP	-1	-0.904	-0.950	49.173	0.035	0.035	0.000	0.000	0.000	0.000
207	A	300	ARG	1	0.890	0.941	45.221	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	301	THR	0	0.011	0.020	44.174	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	302	ASP	-1	-0.828	-0.878	42.072	0.055	0.055	0.000	0.000	0.000	0.000
210	A	303	ILE	0	-0.021	0.000	39.428	0.004	0.004	0.000	0.000	0.000	0.000
211	A	304	GLN	0	-0.029	-0.032	34.134	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	305	CYS	0	-0.018	0.014	35.032	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	306	LEU	0	-0.003	-0.005	27.658	0.007	0.007	0.000	0.000	0.000	0.000
214	A	307	ILE	0	-0.001	-0.005	28.624	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	308	PRO	0	-0.011	0.010	25.363	0.010	0.010	0.000	0.000	0.000	0.000
216	A	309	CYS	0	-0.074	-0.038	24.065	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	310	ALA	0	0.075	0.053	20.878	0.008	0.008	0.000	0.000	0.000	0.000
218	A	311	ILE	0	-0.008	-0.019	17.448	0.008	0.008	0.000	0.000	0.000	0.000
219	A	312	ASP	-1	-0.886	-0.956	20.659	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	313	GLN	0	0.040	0.015	22.291	0.004	0.004	0.000	0.000	0.000	0.000
221	A	314	ASP	-1	-0.794	-0.874	24.018	0.100	0.100	0.000	0.000	0.000	0.000
222	A	315	PRO	0	-0.015	-0.020	25.285	0.001	0.001	0.000	0.000	0.000	0.000
223	A	316	TYR	0	-0.035	-0.017	27.737	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	317	PHE	0	0.064	0.025	27.549	0.000	0.000	0.000	0.000	0.000	0.000
225	A	318	ARG	1	0.870	0.944	29.433	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	319	MET	0	0.008	0.016	31.226	0.002	0.002	0.000	0.000	0.000	0.000
227	A	320	THR	0	0.057	0.017	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	321	ARG	1	0.806	0.859	30.173	-0.092	-0.092	0.000	0.000	0.000	0.000
229	A	322	ASP	-1	-0.822	-0.890	33.642	0.078	0.078	0.000	0.000	0.000	0.000
230	A	323	VAL	0	-0.050	-0.015	36.392	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	324	ALA	0	0.024	0.023	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	325	PRO	0	0.026	0.011	38.057	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	326	ARG	1	0.811	0.900	39.293	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	327	ILE	0	-0.052	-0.008	41.681	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	328	GLY	0	-0.010	0.007	44.181	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	329	TYR	0	-0.045	-0.038	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	330	PRO	0	0.031	0.019	37.436	0.003	0.003	0.000	0.000	0.000	0.000
238	A	331	LYS	1	0.855	0.898	33.190	-0.083	-0.083	0.000	0.000	0.000	0.000
239	A	332	PRO	0	0.015	0.031	32.984	0.005	0.005	0.000	0.000	0.000	0.000
240	A	333	ALA	0	0.038	0.031	29.354	0.003	0.003	0.000	0.000	0.000	0.000
241	A	334	LEU	0	-0.038	-0.021	25.991	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	335	LEU	0	0.026	0.004	22.930	0.018	0.018	0.000	0.000	0.000	0.000
243	A	336	HIS	0	-0.017	-0.007	20.066	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	337	SER	0	0.006	-0.020	18.389	0.024	0.024	0.000	0.000	0.000	0.000
245	A	338	THR	0	-0.042	-0.029	12.699	0.006	0.006	0.000	0.000	0.000	0.000
246	A	339	PHE	0	-0.023	-0.011	14.980	0.002	0.002	0.000	0.000	0.000	0.000
247	A	340	PHE	0	0.037	0.032	15.286	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	341	PRO	0	0.004	-0.001	13.755	0.004	0.004	0.000	0.000	0.000	0.000
249	A	342	ALA	0	0.030	0.023	16.602	0.025	0.025	0.000	0.000	0.000	0.000
250	A	343	LEU	0	-0.045	-0.015	17.961	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	344	GLN	0	0.063	0.013	18.441	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	345	GLY	0	0.045	0.030	16.204	0.030	0.030	0.000	0.000	0.000	0.000
253	A	346	ALA	0	0.008	-0.003	11.444	0.034	0.034	0.000	0.000	0.000	0.000
254	A	347	GLN	0	-0.007	-0.022	12.327	0.059	0.059	0.000	0.000	0.000	0.000
255	A	348	THR	0	-0.029	-0.016	15.246	0.041	0.041	0.000	0.000	0.000	0.000
256	A	349	LYS	1	0.954	0.971	18.620	0.103	0.103	0.000	0.000	0.000	0.000
257	A	350	MET	0	-0.009	0.022	20.684	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	351	SER	0	-0.080	-0.065	23.875	0.012	0.012	0.000	0.000	0.000	0.000
259	A	352	ALA	0	0.012	-0.007	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	353	SER	0	-0.005	-0.016	30.434	0.005	0.005	0.000	0.000	0.000	0.000
261	A	354	ASP	-1	-0.820	-0.852	27.820	-0.129	-0.129	0.000	0.000	0.000	0.000
262	A	355	PRO	0	0.003	0.000	28.173	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	356	ASN	0	-0.038	-0.050	26.410	0.009	0.009	0.000	0.000	0.000	0.000
264	A	357	SER	0	0.058	0.028	23.634	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	358	SER	0	0.011	0.011	22.827	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	359	ILE	0	-0.019	0.003	22.355	0.000	0.000	0.000	0.000	0.000	0.000
267	A	360	PHE	0	0.009	-0.001	25.827	0.005	0.005	0.000	0.000	0.000	0.000
268	A	361	LEU	0	0.037	0.011	28.092	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	362	THR	0	0.051	0.022	30.584	0.006	0.006	0.000	0.000	0.000	0.000
270	A	363	ASP	-1	-0.812	-0.873	29.006	-0.122	-0.122	0.000	0.000	0.000	0.000
271	A	364	THR	0	0.039	0.004	31.531	0.001	0.001	0.000	0.000	0.000	0.000
272	A	365	ALA	0	0.076	0.025	30.055	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	366	LYS	1	0.951	0.976	29.638	0.092	0.092	0.000	0.000	0.000	0.000
274	A	367	GLN	0	0.018	0.037	30.179	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	368	ILE	0	0.040	0.033	25.271	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	369	LYS	1	1.007	1.001	25.236	0.113	0.113	0.000	0.000	0.000	0.000
277	A	370	THR	0	-0.063	-0.049	25.437	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	371	LYS	1	0.786	0.886	24.616	0.124	0.124	0.000	0.000	0.000	0.000
279	A	372	VAL	0	0.057	0.030	19.595	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	373	ASN	0	-0.060	-0.041	20.713	-0.047	-0.047	0.000	0.000	0.000	0.000
281	A	374	LYS	1	0.875	0.931	21.887	0.168	0.168	0.000	0.000	0.000	0.000
282	A	375	HIS	0	0.016	0.009	22.270	0.016	0.016	0.000	0.000	0.000	0.000
283	A	376	ALA	0	0.022	0.032	17.536	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	377	PHE	0	0.008	0.010	12.608	0.008	0.008	0.000	0.000	0.000	0.000
285	A	378	SER	0	-0.025	-0.017	13.572	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	379	GLY	0	0.009	-0.008	9.779	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	380	GLY	0	0.007	-0.004	9.984	-0.281	-0.281	0.000	0.000	0.000	0.000
288	A	381	ARG	1	0.808	0.909	9.425	1.216	1.216	0.000	0.000	0.000	0.000
289	A	382	ASP	-1	-0.919	-0.954	15.028	-0.502	-0.502	0.000	0.000	0.000	0.000
290	A	383	THR	0	-0.003	0.007	18.082	0.039	0.039	0.000	0.000	0.000	0.000
291	A	384	ILE	0	0.001	0.004	17.890	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	385	GLU	-1	-0.865	-0.956	18.386	-0.346	-0.346	0.000	0.000	0.000	0.000
293	A	386	GLU	-1	-0.855	-0.897	14.651	-0.701	-0.701	0.000	0.000	0.000	0.000
294	A	387	HIS	0	0.018	-0.006	12.479	-0.096	-0.096	0.000	0.000	0.000	0.000
295	A	388	ARG	1	0.794	0.884	13.627	0.299	0.299	0.000	0.000	0.000	0.000
296	A	389	GLN	0	-0.083	-0.036	14.313	0.055	0.055	0.000	0.000	0.000	0.000
297	A	390	PHE	0	-0.053	-0.026	10.922	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	391	GLY	0	0.014	0.028	9.241	-0.264	-0.264	0.000	0.000	0.000	0.000
299	A	392	GLY	0	-0.027	-0.025	9.534	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	393	ASN	0	-0.051	-0.020	4.722	-0.308	-0.241	-0.001	-0.007	-0.059	0.000
301	A	394	CYS	0	0.008	0.000	5.180	0.658	0.658	0.000	0.000	0.000	0.000
302	A	395	ASP	-1	-0.845	-0.928	2.742	-10.476	-6.679	1.132	-2.489	-2.440	-0.025
303	A	396	VAL	0	0.002	-0.011	5.963	0.467	0.467	0.000	0.000	0.000	0.000
304	A	397	ASP	-1	-0.732	-0.791	8.988	-0.500	-0.500	0.000	0.000	0.000	0.000
305	A	398	VAL	0	-0.001	0.004	11.058	0.053	0.053	0.000	0.000	0.000	0.000
306	A	399	SER	0	-0.012	-0.037	13.913	0.098	0.098	0.000	0.000	0.000	0.000
307	A	400	PHE	0	0.044	0.019	9.028	0.049	0.049	0.000	0.000	0.000	0.000
308	A	401	MET	0	-0.013	0.001	10.272	0.114	0.114	0.000	0.000	0.000	0.000
309	A	402	TYR	0	-0.052	-0.058	12.233	0.095	0.095	0.000	0.000	0.000	0.000
310	A	403	LEU	0	0.007	0.009	14.142	0.052	0.052	0.000	0.000	0.000	0.000
311	A	404	THR	0	-0.029	-0.009	11.558	0.063	0.063	0.000	0.000	0.000	0.000
312	A	405	PHE	0	0.004	-0.003	14.052	0.064	0.064	0.000	0.000	0.000	0.000
313	A	406	PHE	0	0.006	-0.006	17.393	0.024	0.024	0.000	0.000	0.000	0.000
314	A	407	LEU	0	-0.016	0.011	16.211	0.004	0.004	0.000	0.000	0.000	0.000
315	A	408	GLU	-1	-0.884	-0.941	18.231	0.039	0.039	0.000	0.000	0.000	0.000
316	A	409	ASP	-1	-0.813	-0.915	20.259	0.065	0.065	0.000	0.000	0.000	0.000
317	A	410	ASP	-1	-0.792	-0.875	16.150	0.138	0.138	0.000	0.000	0.000	0.000
318	A	411	ASP	-1	-0.866	-0.919	15.712	0.141	0.141	0.000	0.000	0.000	0.000
319	A	412	LYS	1	0.892	0.933	16.514	0.084	0.084	0.000	0.000	0.000	0.000
320	A	413	LEU	0	0.000	-0.002	12.266	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	414	GLU	-1	-0.744	-0.837	10.313	0.393	0.393	0.000	0.000	0.000	0.000
322	A	415	GLN	0	-0.034	-0.009	12.198	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	416	ILE	0	0.035	0.010	12.631	-0.040	-0.040	0.000	0.000	0.000	0.000
324	A	417	ARG	1	0.832	0.877	5.720	-0.544	-0.544	0.000	0.000	0.000	0.000
325	A	418	LYS	1	0.850	0.940	8.979	-0.127	-0.127	0.000	0.000	0.000	0.000
326	A	419	ASP	-1	-0.827	-0.909	10.368	-0.230	-0.230	0.000	0.000	0.000	0.000
327	A	420	TYR	0	-0.051	-0.057	9.150	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	421	THR	0	-0.050	-0.044	5.128	-0.164	-0.164	0.000	0.000	0.000	0.000
329	A	422	SER	0	-0.038	-0.038	7.856	-0.133	-0.133	0.000	0.000	0.000	0.000
330	A	423	GLY	0	0.062	0.042	10.391	0.036	0.036	0.000	0.000	0.000	0.000
331	A	424	ALA	0	-0.025	0.005	12.903	0.058	0.058	0.000	0.000	0.000	0.000
332	A	425	MET	0	-0.049	-0.015	14.145	0.043	0.043	0.000	0.000	0.000	0.000
333	A	426	LEU	0	0.006	-0.003	14.366	-0.095	-0.095	0.000	0.000	0.000	0.000
334	A	427	THR	0	0.047	0.003	15.261	0.053	0.053	0.000	0.000	0.000	0.000
335	A	428	GLY	0	0.018	0.003	16.211	0.030	0.030	0.000	0.000	0.000	0.000
336	A	429	GLU	-1	-0.862	-0.931	18.141	-0.267	-0.267	0.000	0.000	0.000	0.000
337	A	430	LEU	0	0.034	0.014	11.851	0.040	0.040	0.000	0.000	0.000	0.000
338	A	431	LYS	1	0.829	0.908	16.456	0.438	0.438	0.000	0.000	0.000	0.000
339	A	432	LYS	1	0.904	0.962	18.810	0.206	0.206	0.000	0.000	0.000	0.000
340	A	433	ALA	0	0.059	0.031	17.817	0.023	0.023	0.000	0.000	0.000	0.000
341	A	434	LEU	0	-0.002	0.017	17.225	0.022	0.022	0.000	0.000	0.000	0.000
342	A	435	ILE	0	-0.058	-0.027	19.541	0.028	0.028	0.000	0.000	0.000	0.000
343	A	436	GLU	-1	-0.960	-0.995	22.968	-0.123	-0.123	0.000	0.000	0.000	0.000
344	A	437	VAL	0	0.007	0.017	20.363	0.016	0.016	0.000	0.000	0.000	0.000
345	A	438	LEU	0	0.016	-0.016	20.790	0.012	0.012	0.000	0.000	0.000	0.000
346	A	439	GLN	0	-0.056	-0.033	24.190	0.010	0.010	0.000	0.000	0.000	0.000
347	A	440	PRO	0	0.017	0.014	26.274	0.007	0.007	0.000	0.000	0.000	0.000
348	A	441	LEU	0	0.018	0.022	23.517	0.007	0.007	0.000	0.000	0.000	0.000
349	A	442	ILE	0	-0.009	-0.015	26.021	0.005	0.005	0.000	0.000	0.000	0.000
350	A	443	ALA	0	-0.034	-0.015	29.291	0.005	0.005	0.000	0.000	0.000	0.000
351	A	444	GLU	-1	-0.839	-0.901	30.441	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	445	HIS	0	-0.048	-0.018	30.774	0.000	0.000	0.000	0.000	0.000	0.000
353	A	446	GLN	0	-0.062	-0.053	32.422	0.005	0.005	0.000	0.000	0.000	0.000
354	A	447	ALA	0	-0.060	-0.014	35.084	0.002	0.002	0.000	0.000	0.000	0.000
355	A	448	ARG	1	0.965	0.974	33.878	0.013	0.013	0.000	0.000	0.000	0.000
356	A	449	ARG	1	0.762	0.829	36.420	0.039	0.039	0.000	0.000	0.000	0.000
357	A	450	LYS	1	0.800	0.889	38.210	0.046	0.046	0.000	0.000	0.000	0.000
358	A	451	GLU	-1	-0.911	-0.946	39.910	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	452	VAL	0	-0.076	-0.028	39.387	0.003	0.003	0.000	0.000	0.000	0.000
360	A	453	THR	0	-0.007	-0.028	42.615	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	454	ASP	-1	-0.804	-0.902	45.837	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	455	GLU	-1	-0.868	-0.920	47.719	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.004	0.019	43.206	0.002	0.002	0.000	0.000	0.000	0.000
364	A	457	VAL	0	0.014	0.002	42.750	0.002	0.002	0.000	0.000	0.000	0.000
365	A	458	LYS	1	0.876	0.949	44.694	0.001	0.001	0.000	0.000	0.000	0.000
366	A	459	GLU	-1	-0.872	-0.919	46.694	0.010	0.010	0.000	0.000	0.000	0.000
367	A	460	PHE	0	0.039	-0.006	39.001	0.002	0.002	0.000	0.000	0.000	0.000
368	A	461	MET	0	-0.044	-0.007	43.052	0.002	0.002	0.000	0.000	0.000	0.000
369	A	462	THR	0	-0.036	-0.036	45.239	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	463	PRO	0	-0.043	-0.005	46.665	0.002	0.002	0.000	0.000	0.000	0.000
371	A	464	ARG	1	0.772	0.869	43.467	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	465	LYS	1	0.949	0.964	46.898	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	466	LEU	0	-0.009	0.020	41.923	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	467	SER	0	0.001	0.005	43.385	0.001	0.001	0.000	0.000	0.000	0.000
375	A	468	PHE	0	-0.010	-0.019	39.632	0.000	0.000	0.000	0.000	0.000	0.000
376	A	469	ASP	-1	-0.755	-0.853	37.886	0.058	0.058	0.000	0.000	0.000	0.000
377	A	470	PHE	0	-0.053	-0.039	37.330	0.000	0.000	0.000	0.000	0.000	0.000
378	A	471	GLN	0	-0.052	-0.013	42.101	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:94:SER)