FMO DATABASE

FMODB ID: JL559

Calculation Name: 3M2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate

ligand 3-letter code: UDP

PDB ID: 3M2P

Chain ID: A

ChEMBL ID:

UniProt ID: Q814Z6

Base Structure: X-ray

Registration Date: 2023-09-20

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4216474.025821
FMO2-HF: Nuclear repulsion	4101454.501025
FMO2-HF: Total energy	-115019.524796
FMO2-MP2: Total energy	-115357.269238

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-10.36	-3.649	0.999	-3.435	-4.276	0.003

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.000

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	2	LYS	1	0.814	0.902	3.722	3.000	4.809	-0.006	-0.890	-0.913	0.004
4	A	3	ILE	0	-0.013	-0.010	5.394	0.255	0.298	-0.001	-0.003	-0.039	0.000
5	A	4	ALA	0	0.039	0.030	8.463	0.350	0.350	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.024	-0.020	11.648	0.052	0.052	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.052	0.022	14.375	0.050	0.050	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.003	0.000	17.839	0.031	0.031	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.040	0.016	16.481	0.031	0.031	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.028	-0.016	17.478	0.043	0.043	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.053	-0.029	20.332	0.012	0.012	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.073	-0.034	21.157	0.017	0.017	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.067	0.027	19.358	0.023	0.023	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.030	0.021	17.881	0.016	0.016	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.041	0.020	16.518	0.030	0.030	0.000	0.000	0.000	0.000
16	A	15	TYR	0	0.055	0.029	16.467	0.051	0.051	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.028	0.020	13.854	0.058	0.058	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.005	-0.001	12.206	0.051	0.051	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.866	-0.926	11.348	0.734	0.734	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.004	-0.013	12.295	0.134	0.134	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.011	-0.015	7.419	0.066	0.066	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.830	0.913	7.619	-0.510	-0.510	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.065	-0.032	8.623	0.339	0.339	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.864	-0.907	7.597	0.624	0.624	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.012	0.004	5.367	-0.132	-0.132	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.018	0.001	2.894	-3.322	-0.165	0.512	-1.659	-2.010	-0.008
27	A	26	THR	0	0.028	0.006	2.516	-3.532	-1.841	0.495	-0.877	-1.309	0.007
28	A	27	PRO	0	-0.052	-0.016	4.905	-1.290	-1.279	-0.001	-0.006	-0.005	0.000
29	A	28	ILE	0	0.005	0.003	7.737	0.047	0.047	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.051	-0.016	10.756	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.092	0.059	14.180	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.072	-0.054	16.867	0.038	0.038	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.831	0.889	20.415	0.122	0.122	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.036	-0.008	23.259	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.020	-0.010	19.510	0.010	0.010	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.033	0.010	23.366	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.001	-0.002	24.955	0.010	0.010	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.797	0.908	19.404	-0.149	-0.149	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.075	0.039	20.747	0.008	0.008	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.018	-0.014	20.561	0.010	0.010	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.009	-0.012	17.396	0.025	0.025	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.900	-0.933	14.226	0.348	0.348	0.000	0.000	0.000	0.000
43	A	42	TYR	0	0.005	-0.006	10.668	0.129	0.129	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.753	-0.864	9.242	-0.677	-0.677	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.036	-0.028	11.929	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.732	0.826	10.878	0.754	0.754	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.048	-0.029	16.512	0.011	0.011	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.004	-0.023	19.316	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.824	-0.908	21.369	-0.172	-0.172	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.050	-0.045	19.816	0.014	0.014	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.007	-0.015	23.859	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.008	0.002	23.622	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.839	-0.940	23.007	-0.262	-0.262	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.771	-0.851	21.671	-0.307	-0.307	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.011	-0.009	19.131	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.009	0.005	18.183	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.060	-0.036	17.850	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.074	-0.047	16.134	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.025	-0.020	13.445	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.000	0.015	13.406	-0.193	-0.193	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.798	-0.857	9.685	-1.288	-1.288	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.041	-0.021	8.411	-0.440	-0.440	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.819	-0.900	6.348	-4.736	-4.736	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.041	-0.030	9.413	0.350	0.350	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.003	-0.003	11.063	0.029	0.029	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.005	0.003	12.812	0.073	0.073	0.000	0.000	0.000	0.000
67	A	66	HIS	0	-0.001	-0.012	15.411	0.008	0.008	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.012	-0.009	17.429	0.036	0.036	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.052	-0.005	20.770	0.026	0.026	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.023	0.001	22.684	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.037	-0.019	26.409	0.011	0.011	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.944	0.947	29.963	0.011	0.011	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.002	0.021	32.504	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.111	-0.076	35.808	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.045	-0.025	39.060	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.021	0.033	40.263	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.869	0.914	40.043	0.036	0.036	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.079	0.028	36.347	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.048	0.019	36.657	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.779	-0.880	35.910	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.013	0.008	31.913	0.003	0.003	0.000	0.000	0.000	0.000
82	A	81	HIS	0	0.065	0.038	31.856	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.798	-0.863	29.338	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.010	0.000	25.805	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.816	-0.881	27.323	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.009	-0.002	28.353	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.011	0.008	22.872	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.019	-0.023	23.783	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.030	-0.015	23.881	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.010	-0.014	24.573	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.000	0.013	17.716	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.044	0.011	20.058	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.776	-0.869	21.606	-0.325	-0.325	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.019	0.018	19.551	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	94	CYS	0	-0.072	-0.027	17.109	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.020	0.000	17.937	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.934	-0.969	20.445	-0.416	-0.416	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.079	-0.036	15.442	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.076	-0.043	15.777	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.004	0.028	12.971	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	100	SER	0	0.008	-0.007	14.832	0.086	0.086	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.012	-0.009	10.713	0.252	0.252	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.030	0.013	13.798	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.006	0.007	14.838	0.055	0.055	0.000	0.000	0.000	0.000
105	A	104	TYR	0	0.003	-0.005	17.382	0.009	0.009	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.002	0.007	20.701	0.023	0.023	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.023	-0.030	22.611	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.049	-0.027	25.973	0.015	0.015	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.060	0.027	28.687	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	SER	0	-0.047	-0.040	31.444	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.011	-0.007	31.642	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.061	-0.044	30.901	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.020	-0.029	36.411	0.003	0.003	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.791	-0.879	39.822	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.754	-0.868	41.453	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.108	-0.068	42.915	0.004	0.004	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.076	-0.059	40.075	0.001	0.001	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.091	-0.002	37.665	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	PRO	0	-0.037	-0.030	35.868	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	TRP	0	0.046	0.021	34.551	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.009	-0.008	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.843	-0.940	27.917	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.848	0.908	31.510	0.050	0.050	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.824	-0.876	34.649	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.042	-0.024	35.663	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.055	-0.036	33.954	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.023	-0.005	36.353	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.014	-0.003	35.611	0.004	0.004	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.807	-0.861	37.846	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.061	-0.039	36.815	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.010	-0.009	37.215	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.031	0.022	29.077	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.045	0.022	32.758	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.013	-0.010	33.426	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.025	-0.040	32.001	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.847	0.927	25.713	0.087	0.087	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.036	0.021	29.261	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.006	-0.003	31.180	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	138	CYS	0	-0.035	-0.007	26.738	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.744	-0.807	26.407	-0.123	-0.123	0.000	0.000	0.000	0.000
141	A	140	HIS	0	0.016	0.009	27.238	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.001	0.012	26.886	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.076	0.030	24.673	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.020	-0.026	24.908	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.080	-0.045	27.024	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.021	-0.053	24.183	0.005	0.005	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.009	0.001	23.005	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.863	0.926	24.013	0.171	0.171	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.869	0.929	26.848	0.200	0.200	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.807	0.932	23.759	0.332	0.332	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.013	0.025	22.105	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.024	-0.006	19.327	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	152	CYS	0	-0.052	-0.015	16.802	0.032	0.032	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.009	0.029	18.008	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.792	0.911	15.333	0.480	0.480	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.029	-0.019	20.112	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.026	0.005	18.343	0.012	0.012	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.819	0.856	22.897	0.089	0.089	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.007	0.008	20.106	0.011	0.011	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.031	0.023	26.108	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.041	-0.031	28.286	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.002	0.003	23.904	0.010	0.010	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.003	0.003	27.298	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.017	-0.016	26.071	0.011	0.011	0.000	0.000	0.000	0.000
165	A	164	PHE	0	0.033	0.021	24.499	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.034	-0.017	26.291	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.813	-0.902	27.577	0.060	0.060	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.954	0.965	25.520	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.059	-0.015	30.710	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.013	0.016	34.111	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.103	0.057	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.034	-0.007	36.591	0.003	0.003	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.080	0.046	32.683	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	ASN	0	0.054	0.009	31.916	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.847	0.944	34.796	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.042	0.017	37.743	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	PHE	0	0.031	0.024	30.905	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.860	0.890	34.925	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	178	GLN	0	-0.027	-0.034	37.786	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.042	0.023	38.907	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.070	-0.024	34.685	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.008	-0.009	38.931	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.011	0.012	42.113	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.908	-0.942	43.887	0.043	0.043	0.000	0.000	0.000	0.000
185	A	184	GLN	0	0.003	0.005	45.233	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.018	0.007	40.853	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.028	-0.023	45.201	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.012	-0.007	43.709	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	HIS	0	0.038	0.020	47.064	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.083	0.047	48.790	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	ASN	0	0.062	0.030	48.311	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.011	-0.013	45.326	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.024	0.012	45.918	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.020	0.027	42.688	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.797	0.886	39.105	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.910	0.935	36.248	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.726	-0.861	30.722	0.026	0.026	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.037	-0.015	30.997	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.005	0.018	23.514	0.008	0.008	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.037	-0.035	24.015	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	200	ALA	0	0.011	-0.014	22.437	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.838	0.914	19.028	-0.277	-0.277	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.730	-0.879	18.967	0.167	0.167	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.020	0.000	20.052	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.010	0.010	16.054	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.847	0.927	15.458	-0.210	-0.210	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.023	-0.030	15.774	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.010	0.001	13.655	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.011	0.005	9.991	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.026	-0.020	12.126	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.011	-0.005	14.714	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.042	-0.023	10.011	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.871	0.926	8.891	-0.514	-0.514	0.000	0.000	0.000	0.000
214	A	213	GLN	0	0.042	0.041	11.816	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.818	-0.896	11.139	-0.968	-0.968	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.829	0.864	12.235	0.855	0.855	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.033	0.002	16.382	0.041	0.041	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.005	-0.001	18.701	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	218	GLY	0	-0.039	-0.028	21.525	0.027	0.027	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.014	0.002	23.469	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.022	0.008	21.805	0.008	0.008	0.000	0.000	0.000	0.000
222	A	221	ASN	0	0.049	0.047	25.229	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.055	-0.028	21.828	0.004	0.004	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.053	0.026	25.187	0.004	0.004	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.093	-0.090	26.161	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.001	0.006	27.996	0.011	0.011	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.880	-0.935	31.003	0.067	0.067	0.000	0.000	0.000	0.000
228	A	227	ALA	0	0.026	0.014	33.144	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.038	-0.010	35.575	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	THR	0	0.028	-0.003	38.235	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	ASN	0	0.021	-0.012	40.482	0.004	0.004	0.000	0.000	0.000	0.000
232	A	231	TYR	0	0.057	0.033	41.536	0.004	0.004	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.732	-0.822	39.889	0.042	0.042	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.003	0.021	36.438	0.005	0.005	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.015	0.000	38.513	0.006	0.006	0.000	0.000	0.000	0.000
236	A	235	ASN	0	-0.005	-0.008	40.914	0.004	0.004	0.000	0.000	0.000	0.000
237	A	236	THR	0	-0.035	-0.013	35.761	0.004	0.004	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.018	-0.013	35.660	0.006	0.006	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.016	-0.001	37.845	0.006	0.006	0.000	0.000	0.000	0.000
240	A	239	ASN	0	-0.029	-0.022	40.219	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.014	0.014	35.278	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.001	-0.007	34.104	0.007	0.007	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.011	0.011	38.690	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.044	-0.017	42.029	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.928	0.945	43.926	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.892	-0.944	45.191	0.053	0.053	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.049	-0.014	46.302	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.041	-0.029	44.740	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.007	0.011	47.715	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.027	-0.022	49.390	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.863	0.919	49.806	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.046	-0.021	52.870	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.020	0.003	53.875	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.015	-0.009	55.372	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.029	0.019	51.182	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.108	-0.070	46.778	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.902	-0.954	49.013	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.003	0.018	47.009	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.110	-0.069	41.439	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	HIS	0	0.017	0.014	42.049	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.065	-0.065	40.473	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.018	-0.014	35.641	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	TYR	0	-0.034	-0.021	33.946	0.006	0.006	0.000	0.000	0.000	0.000
264	A	263	MET	0	-0.030	-0.007	28.788	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.765	-0.840	31.875	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.026	-0.009	26.899	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.027	-0.039	27.034	0.004	0.004	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.864	0.954	25.740	0.093	0.093	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.021	0.009	22.845	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.901	0.949	22.460	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.967	-0.976	23.869	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.040	-0.031	22.719	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.033	-0.022	18.057	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.908	-0.939	18.600	0.027	0.027	0.000	0.000	0.000	0.000
275	A	274	PHE	0	-0.023	-0.009	19.126	0.030	0.030	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.024	-0.033	21.077	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.033	-0.002	21.692	0.015	0.015	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.882	-0.922	19.963	0.241	0.241	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.090	-0.062	21.756	0.010	0.010	0.000	0.000	0.000	0.000
280	A	279	ASN	0	0.014	0.013	26.349	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.017	-0.015	29.770	0.008	0.008	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.018	0.003	31.707	0.003	0.003	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.052	0.025	28.197	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.004	0.005	27.443	0.015	0.015	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.032	-0.017	28.408	0.006	0.006	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.906	-0.958	31.171	0.130	0.130	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.771	-0.825	24.120	0.245	0.245	0.000	0.000	0.000	0.000
288	A	287	ILE	0	-0.027	-0.018	27.917	0.006	0.006	0.000	0.000	0.000	0.000
289	A	288	HIS	0	0.015	0.022	29.455	0.002	0.002	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.052	-0.026	28.486	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	LEU	0	0.015	0.004	24.104	0.005	0.005	0.000	0.000	0.000	0.000
292	A	291	MET	0	-0.081	-0.039	28.571	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	292	ARG	1	0.847	0.942	31.053	-0.143	-0.143	0.000	0.000	0.000	0.000
294	A	293	GLY	0	-0.009	0.001	30.058	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)