FMO DATABASE

FMODB ID: QYNKY

Calculation Name: 3PHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PHS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E0S8

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2657617.443231
FMO2-HF: Nuclear repulsion	2567252.301208
FMO2-HF: Total energy	-90365.142023
FMO2-MP2: Total energy	-90636.247552

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:30:SER)

Summations of interaction energy for fragment #1(A:30: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.
-24.645	-21.85	14.171	-7.376	-9.593	-0.012

Interaction energy analysis for fragmet #1(A:30:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.022

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	32	GLN	0	-0.045	-0.035	3.869	1.137	3.077	-0.016	-1.028	-0.896	0.004
4	A	33	LEU	0	0.036	0.021	6.978	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	34	THR	0	-0.056	-0.030	9.642	0.384	0.384	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.004	0.007	13.241	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.029	-0.023	16.161	0.071	0.071	0.000	0.000	0.000	0.000
8	A	37	HIS	0	-0.023	-0.015	19.503	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.020	-0.015	22.630	0.019	0.019	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.834	-0.904	25.607	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	40	ALA	0	0.013	0.007	28.882	0.007	0.007	0.000	0.000	0.000	0.000
12	A	41	ARG	1	0.808	0.857	30.696	0.199	0.199	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.782	-0.874	32.628	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.003	-0.007	33.507	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	44	ASP	-1	-0.790	-0.855	30.787	-0.220	-0.220	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.772	0.885	22.039	0.403	0.403	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.030	0.017	29.868	0.002	0.002	0.000	0.000	0.000	0.000
18	A	47	ASN	0	-0.003	-0.003	28.493	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.047	0.045	26.389	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	49	GLN	0	0.006	-0.020	22.692	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	50	LEU	0	0.031	0.016	17.961	0.003	0.003	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.783	-0.880	15.666	-1.062	-1.062	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.068	-0.021	18.769	0.005	0.005	0.000	0.000	0.000	0.000
24	A	53	ALA	0	0.046	0.019	22.381	0.029	0.029	0.000	0.000	0.000	0.000
25	A	54	PRO	0	-0.079	-0.030	23.508	0.018	0.018	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.863	0.914	27.126	0.232	0.232	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.859	-0.909	29.874	-0.195	-0.195	0.000	0.000	0.000	0.000
28	A	57	GLY	0	0.007	-0.019	28.417	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	58	THR	0	-0.006	0.004	28.781	0.001	0.001	0.000	0.000	0.000	0.000
30	A	59	PRO	0	-0.019	-0.004	24.889	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.026	-0.001	25.136	0.022	0.022	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.915	-0.947	23.784	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	62	GLY	0	0.039	0.017	23.644	0.005	0.005	0.000	0.000	0.000	0.000
34	A	63	VAL	0	-0.063	-0.031	22.569	0.015	0.015	0.000	0.000	0.000	0.000
35	A	64	LEU	0	0.012	0.016	18.891	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	65	TYR	0	-0.025	-0.043	17.009	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	66	GLN	0	-0.011	-0.012	15.845	0.012	0.012	0.000	0.000	0.000	0.000
38	A	67	LEU	0	0.004	-0.004	11.273	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	68	TYR	0	-0.049	-0.046	13.041	0.101	0.101	0.000	0.000	0.000	0.000
40	A	69	GLN	0	0.002	-0.006	7.076	0.103	0.103	0.000	0.000	0.000	0.000
41	A	70	LEU	0	-0.001	-0.008	11.347	0.128	0.128	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.850	0.914	13.019	-0.166	-0.166	0.000	0.000	0.000	0.000
43	A	72	SER	0	-0.099	-0.061	15.535	0.032	0.032	0.000	0.000	0.000	0.000
44	A	73	THR	0	0.020	-0.015	15.215	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.861	-0.902	18.217	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.900	-0.936	21.703	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	76	GLY	0	0.007	0.005	22.397	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	77	ASP	-1	-0.926	-0.965	24.453	-0.204	-0.204	0.000	0.000	0.000	0.000
49	A	78	LEU	0	-0.015	0.002	17.343	0.000	0.000	0.000	0.000	0.000	0.000
50	A	79	LEU	0	0.002	-0.011	20.012	0.001	0.001	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.019	-0.012	21.819	0.008	0.008	0.000	0.000	0.000	0.000
52	A	81	HIS	0	0.030	0.012	21.821	0.011	0.011	0.000	0.000	0.000	0.000
53	A	82	TRP	0	0.036	0.008	17.234	0.010	0.010	0.000	0.000	0.000	0.000
54	A	83	ASN	0	-0.038	-0.015	21.842	0.007	0.007	0.000	0.000	0.000	0.000
55	A	84	SER	0	-0.087	-0.039	24.191	0.016	0.016	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.032	0.004	21.446	0.021	0.021	0.000	0.000	0.000	0.000
57	A	86	THR	0	0.001	-0.025	25.357	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	87	ILE	0	0.042	0.015	22.357	0.000	0.000	0.000	0.000	0.000	0.000
59	A	88	THR	0	-0.009	-0.015	22.448	0.006	0.006	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.886	-0.925	23.674	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	90	LEU	0	0.046	0.043	19.006	0.005	0.005	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.954	0.973	17.250	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	92	LYS	1	0.808	0.896	19.430	0.017	0.017	0.000	0.000	0.000	0.000
64	A	93	GLN	0	0.014	0.017	19.509	0.013	0.013	0.000	0.000	0.000	0.000
65	A	94	ALA	0	0.020	0.025	14.549	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	95	GLN	0	-0.026	0.004	11.683	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	96	GLN	0	-0.004	-0.005	8.120	0.084	0.084	0.000	0.000	0.000	0.000
68	A	97	VAL	0	-0.025	-0.018	12.107	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	98	PHE	0	0.004	0.014	7.412	0.034	0.034	0.000	0.000	0.000	0.000
70	A	99	GLU	-1	-0.901	-0.958	12.271	-0.097	-0.097	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.022	0.020	13.568	0.031	0.031	0.000	0.000	0.000	0.000
72	A	101	THR	0	0.003	0.012	15.578	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	102	THR	0	-0.071	-0.055	18.299	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.097	0.039	18.876	0.014	0.014	0.000	0.000	0.000	0.000
75	A	104	GLN	0	0.019	-0.006	20.847	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.063	-0.026	21.201	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	106	GLY	0	0.055	0.028	22.123	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.890	0.958	16.741	0.459	0.459	0.000	0.000	0.000	0.000
79	A	108	ALA	0	0.041	0.042	16.084	0.051	0.051	0.000	0.000	0.000	0.000
80	A	109	THR	0	-0.045	-0.029	12.099	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	110	PHE	0	-0.010	-0.004	8.948	0.212	0.212	0.000	0.000	0.000	0.000
82	A	111	ASN	0	-0.002	-0.007	6.710	-0.518	-0.518	0.000	0.000	0.000	0.000
83	A	112	GLN	0	-0.007	-0.018	1.942	-9.342	-10.737	8.060	-2.714	-3.951	0.029
84	A	113	LEU	0	0.016	0.028	2.508	-0.021	0.303	2.003	-0.501	-1.827	-0.019
85	A	114	PRO	0	-0.026	-0.015	2.283	-6.366	-4.427	4.083	-3.497	-2.525	-0.025
86	A	115	ASP	-1	-0.814	-0.874	3.063	-4.474	-4.554	0.042	0.376	-0.339	-0.001
87	A	116	GLY	0	0.033	0.023	4.600	0.905	0.972	-0.001	-0.012	-0.055	0.000
88	A	117	ILE	0	-0.003	0.010	8.175	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	118	TYR	0	-0.025	-0.037	5.404	0.420	0.420	0.000	0.000	0.000	0.000
90	A	119	TYR	0	0.025	-0.002	11.948	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	120	GLY	0	-0.001	-0.002	14.786	0.001	0.001	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.022	-0.013	16.262	0.018	0.018	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.051	0.035	19.187	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	123	VAL	0	-0.029	-0.011	21.160	0.015	0.015	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.930	0.948	23.680	0.106	0.106	0.000	0.000	0.000	0.000
96	A	125	ALA	0	-0.025	-0.014	27.230	0.004	0.004	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.035	0.033	27.006	0.009	0.009	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.815	-0.877	26.714	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.902	0.943	23.419	0.198	0.198	0.000	0.000	0.000	0.000
100	A	129	ASN	0	0.022	0.008	25.034	0.019	0.019	0.000	0.000	0.000	0.000
101	A	130	ARG	1	0.827	0.899	26.168	0.093	0.093	0.000	0.000	0.000	0.000
102	A	131	ASN	0	-0.056	-0.026	28.329	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	132	VAL	0	0.003	0.011	22.509	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	133	SER	0	-0.019	-0.013	24.100	0.015	0.015	0.000	0.000	0.000	0.000
105	A	134	ALA	0	-0.025	-0.003	20.605	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	135	PHE	0	-0.026	-0.012	14.647	0.017	0.017	0.000	0.000	0.000	0.000
107	A	136	LEU	0	0.031	0.008	15.778	0.018	0.018	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.051	-0.036	10.823	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	138	ASP	-1	-0.852	-0.902	11.078	-1.152	-1.152	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.060	-0.037	5.193	0.079	0.079	0.000	0.000	0.000	0.000
111	A	140	SER	0	0.038	-0.005	6.229	-0.607	-0.607	0.000	0.000	0.000	0.000
112	A	141	GLU	-1	-0.910	-0.943	6.782	-1.922	-1.922	0.000	0.000	0.000	0.000
113	A	142	ASP	-1	-0.842	-0.914	6.458	-4.900	-4.900	0.000	0.000	0.000	0.000
114	A	143	LYS	1	0.772	0.865	8.597	2.089	2.089	0.000	0.000	0.000	0.000
115	A	144	VAL	0	-0.031	-0.025	11.316	0.080	0.080	0.000	0.000	0.000	0.000
116	A	145	ILE	0	-0.014	-0.001	14.162	0.066	0.066	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.055	0.021	16.724	0.060	0.060	0.000	0.000	0.000	0.000
118	A	147	PRO	0	0.037	0.027	19.160	0.019	0.019	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.882	0.944	21.393	0.384	0.384	0.000	0.000	0.000	0.000
120	A	149	ILE	0	0.002	0.012	23.395	0.014	0.014	0.000	0.000	0.000	0.000
121	A	150	ILE	0	-0.041	-0.007	26.957	0.003	0.003	0.000	0.000	0.000	0.000
122	A	151	TRP	0	0.063	0.006	30.459	0.013	0.013	0.000	0.000	0.000	0.000
123	A	152	SER	0	-0.025	-0.003	32.640	0.009	0.009	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.016	0.006	36.087	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	GLY	0	-0.011	-0.007	38.909	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.929	-0.945	42.283	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	156	LEU	0	0.003	0.013	45.036	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	ASP	-1	-0.814	-0.895	46.970	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	158	LEU	0	0.013	0.015	50.336	0.000	0.000	0.000	0.000	0.000	0.000
130	A	159	LEU	0	-0.058	-0.020	52.012	0.002	0.002	0.000	0.000	0.000	0.000
131	A	160	LYN	0	0.025	0.009	54.699	0.000	0.000	0.000	0.000	0.000	0.000
132	A	161	VAL	0	-0.009	-0.016	57.266	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	GLY	0	0.033	0.017	60.563	0.000	0.000	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.078	-0.041	62.750	0.000	0.000	0.000	0.000	0.000	0.000
135	A	164	ASP	-1	-0.816	-0.895	65.492	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	165	GLY	0	-0.001	0.002	69.135	0.000	0.000	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.876	-0.940	68.538	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.030	-0.007	68.555	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	168	LYS	1	0.828	0.889	62.754	0.036	0.036	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.941	0.985	65.271	0.025	0.025	0.000	0.000	0.000	0.000
141	A	170	PRO	0	0.039	0.006	61.705	0.000	0.000	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.058	-0.008	60.052	0.002	0.002	0.000	0.000	0.000	0.000
143	A	172	ALA	0	0.013	0.034	59.231	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	173	GLY	0	0.031	0.018	57.945	0.001	0.001	0.000	0.000	0.000	0.000
145	A	174	VAL	0	-0.059	-0.023	55.048	0.001	0.001	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.021	0.012	51.168	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	176	PHE	0	0.026	-0.011	48.881	0.000	0.000	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.785	-0.868	44.395	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	178	LEU	0	0.014	-0.001	41.822	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	179	TYR	0	-0.015	-0.017	39.034	0.002	0.002	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.797	-0.896	32.960	-0.116	-0.116	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.865	0.930	36.991	0.100	0.100	0.000	0.000	0.000	0.000
153	A	182	ASN	0	-0.034	-0.026	34.875	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	183	GLY	0	0.012	0.023	34.511	0.000	0.000	0.000	0.000	0.000	0.000
155	A	184	ARG	1	0.833	0.876	31.483	0.049	0.049	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.017	-0.015	34.672	0.009	0.009	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.041	-0.007	37.579	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	187	ILE	0	-0.025	-0.015	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.789	0.889	36.858	0.046	0.046	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.036	0.014	40.746	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	190	LYS	1	0.799	0.863	42.533	0.045	0.045	0.000	0.000	0.000	0.000
162	A	191	ASN	0	-0.022	-0.018	44.980	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	192	GLY	0	0.063	0.047	47.472	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.022	0.003	41.472	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	194	HIS	0	-0.052	-0.028	36.386	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.073	-0.056	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	GLN	0	0.034	-0.005	32.296	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	197	ASP	-1	-0.758	-0.833	36.553	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	198	ILE	0	-0.003	-0.004	37.906	0.000	0.000	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.825	-0.902	39.743	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	200	ALA	0	-0.023	0.012	40.760	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	ALA	0	0.068	0.039	42.499	0.002	0.002	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.876	0.918	42.406	0.021	0.021	0.000	0.000	0.000	0.000
174	A	203	HIS	0	-0.049	-0.017	43.963	0.001	0.001	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.020	-0.001	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.880	-0.944	49.472	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	206	THR	0	-0.041	-0.037	53.299	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	ASP	-1	-0.675	-0.804	55.700	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	208	SER	0	0.021	-0.010	57.583	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	SER	0	-0.134	-0.086	58.761	0.000	0.000	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.005	-0.001	59.070	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	211	HIS	1	0.807	0.868	54.663	0.045	0.045	0.000	0.000	0.000	0.000
183	A	212	ILE	0	0.025	0.031	49.271	0.002	0.002	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.821	0.910	49.721	0.047	0.047	0.000	0.000	0.000	0.000
185	A	214	ILE	0	-0.010	-0.003	43.473	0.002	0.002	0.000	0.000	0.000	0.000
186	A	215	SER	0	0.041	0.023	44.567	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.034	-0.003	40.550	0.002	0.002	0.000	0.000	0.000	0.000
188	A	217	LEU	0	-0.005	0.006	38.821	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.022	0.018	32.304	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	219	HIS	0	0.016	0.018	33.784	0.000	0.000	0.000	0.000	0.000	0.000
191	A	220	GLY	0	0.010	0.002	35.560	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.803	-0.877	37.206	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	222	TYR	0	-0.057	-0.064	36.980	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	223	VAL	0	-0.006	-0.005	40.410	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.002	0.015	42.960	0.001	0.001	0.000	0.000	0.000	0.000
196	A	225	LYS	1	0.875	0.918	44.018	0.037	0.037	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.799	-0.901	47.314	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.095	-0.047	47.586	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.924	-0.969	51.710	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.005	-0.019	55.408	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.015	-0.009	58.413	0.002	0.002	0.000	0.000	0.000	0.000
202	A	231	SER	0	0.014	-0.001	62.068	0.000	0.000	0.000	0.000	0.000	0.000
203	A	232	GLY	0	-0.010	-0.006	64.690	0.000	0.000	0.000	0.000	0.000	0.000
204	A	233	TYR	0	-0.087	-0.059	62.336	0.000	0.000	0.000	0.000	0.000	0.000
205	A	234	GLN	0	-0.023	-0.012	60.482	0.002	0.002	0.000	0.000	0.000	0.000
206	A	235	ILE	0	0.056	0.028	53.717	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.038	-0.005	56.640	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	GLN	0	-0.054	-0.052	51.894	0.001	0.001	0.000	0.000	0.000	0.000
209	A	238	ALA	0	0.030	0.014	50.666	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.836	-0.894	44.309	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	240	THR	0	-0.024	-0.008	47.143	0.001	0.001	0.000	0.000	0.000	0.000
212	A	241	ALA	0	-0.002	0.007	43.655	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	242	VAL	0	-0.006	-0.004	43.628	0.002	0.002	0.000	0.000	0.000	0.000
214	A	243	THR	0	-0.001	-0.023	40.428	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.034	0.008	40.056	0.003	0.003	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.799	-0.889	40.171	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	246	LYS	1	0.859	0.899	35.266	0.169	0.169	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.057	-0.035	40.536	0.000	0.000	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.799	0.893	43.431	0.099	0.099	0.000	0.000	0.000	0.000
220	A	249	THR	0	0.012	-0.014	45.153	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	250	VAL	0	-0.041	-0.011	45.395	0.001	0.001	0.000	0.000	0.000	0.000
222	A	251	THR	0	0.000	-0.005	48.048	0.002	0.002	0.000	0.000	0.000	0.000
223	A	252	VAL	0	-0.002	0.009	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	253	THR	0	-0.037	-0.031	52.125	0.002	0.002	0.000	0.000	0.000	0.000
225	A	254	ILE	0	0.021	0.028	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.790	-0.858	55.423	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	256	ASN	0	0.024	0.004	57.404	0.003	0.003	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.842	0.912	60.045	0.034	0.034	0.000	0.000	0.000	0.000
229	A	258	LYS	1	0.877	0.916	63.021	0.023	0.023	0.000	0.000	0.000	0.000
230	A	259	VAL	0	-0.006	0.009	64.647	0.000	0.000	0.000	0.000	0.000	0.000
231	A	260	PRO	0	-0.032	-0.001	66.200	0.000	0.000	0.000	0.000	0.000	0.000
232	A	261	THR	0	0.010	-0.010	69.184	0.001	0.001	0.000	0.000	0.000	0.000
233	A	262	PRO	0	-0.021	0.002	71.113	0.000	0.000	0.000	0.000	0.000	0.000
234	A	263	LYS	1	0.971	0.975	74.053	0.013	0.013	0.000	0.000	0.000	0.000
235	A	264	VAL	0	0.030	0.009	75.276	0.000	0.000	0.000	0.000	0.000	0.000
236	A	265	PRO	0	0.003	0.002	74.704	0.000	0.000	0.000	0.000	0.000	0.000
237	A	266	SER	0	-0.004	0.012	77.861	0.001	0.001	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.987	0.993	79.966	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER)