FMO DATABASE

FMODB ID: N9YYQ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4208223.870425
FMO2-HF: Nuclear repulsion	4093205.415441
FMO2-HF: Total energy	-115018.454985
FMO2-MP2: Total energy	-115356.259136

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.
-3.952	0.10999999999999	0.084	-1.893	-2.253	0.004

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 : -0.006 / q_NPA : -0.003

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	0.850	0.923	3.820	2.849	4.799	-0.024	-0.965	-0.961	0.005
4	A	3	ILE	0	-0.019	-0.017	5.674	0.530	0.530	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.041	0.036	8.814	0.263	0.263	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.027	-0.019	11.988	0.090	0.090	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.062	0.026	14.650	0.056	0.056	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.007	-0.005	18.203	0.037	0.037	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.038	0.030	16.816	0.036	0.036	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.028	-0.022	17.664	0.041	0.041	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.050	-0.023	20.183	0.027	0.027	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.045	-0.014	21.580	0.013	0.013	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.065	0.026	19.845	0.020	0.020	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.037	0.020	18.209	0.019	0.019	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.034	0.013	16.937	0.010	0.010	0.000	0.000	0.000	0.000
16	A	15	TYR	0	0.045	0.032	17.164	0.036	0.036	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.029	0.009	14.623	0.058	0.058	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.012	-0.003	12.548	0.018	0.018	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.885	-0.937	11.759	0.542	0.542	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.011	0.001	12.381	0.145	0.145	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.012	0.002	7.854	0.111	0.111	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.860	0.938	7.809	-0.348	-0.348	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.083	-0.054	8.422	0.471	0.471	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.862	-0.906	7.855	0.816	0.816	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.020	0.000	5.695	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.037	-0.008	3.354	1.328	2.759	0.090	-0.677	-0.845	-0.001
27	A	26	THR	0	0.016	-0.002	3.022	-1.498	-0.818	0.019	-0.251	-0.448	0.000
28	A	27	PRO	0	-0.060	-0.019	5.211	-0.747	-0.746	-0.001	0.000	0.001	0.000
29	A	28	ILE	0	0.016	0.012	8.011	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.045	-0.011	10.866	0.016	0.016	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.073	0.046	14.516	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.074	-0.051	17.128	0.062	0.062	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.923	0.966	20.606	0.184	0.184	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.021	-0.003	23.423	0.007	0.007	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.028	-0.017	19.794	0.009	0.009	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.027	0.011	23.895	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.007	-0.008	25.533	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.808	0.919	19.723	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.072	0.036	21.154	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.023	-0.015	21.123	0.010	0.010	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.032	-0.022	17.642	0.024	0.024	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.865	-0.925	14.475	0.144	0.144	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.011	-0.005	10.862	0.057	0.057	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.784	-0.881	9.910	-1.046	-1.046	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.044	-0.041	12.394	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.752	0.838	10.976	1.097	1.097	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.063	-0.040	16.599	0.019	0.019	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.003	-0.022	19.814	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.843	-0.920	21.788	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.073	-0.064	20.443	0.017	0.017	0.000	0.000	0.000	0.000
51	A	50	THR	0	0.021	0.013	24.174	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.003	-0.005	23.980	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.864	-0.949	23.512	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.762	-0.848	22.185	-0.422	-0.422	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.011	-0.012	19.406	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.005	0.000	18.461	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.028	-0.017	18.314	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.077	-0.040	16.469	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.029	-0.031	13.956	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.012	0.007	13.878	-0.222	-0.222	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.774	-0.842	10.038	-1.718	-1.718	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.064	-0.025	8.872	-0.527	-0.527	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.810	-0.892	6.431	-5.035	-5.035	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.049	-0.031	9.244	0.386	0.386	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.004	-0.003	11.266	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.004	0.004	13.180	0.096	0.096	0.000	0.000	0.000	0.000
67	A	66	HIS	0	-0.014	-0.028	15.695	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.017	-0.005	17.695	0.049	0.049	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.061	-0.015	20.759	0.035	0.035	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.001	-0.014	22.877	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.024	0.003	26.641	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.959	0.963	30.113	0.056	0.056	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.003	0.016	32.502	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.073	-0.055	35.797	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.071	-0.046	39.189	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.014	0.029	40.354	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.936	0.958	40.589	0.063	0.063	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.057	0.015	37.171	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.026	0.008	37.525	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.839	-0.909	36.389	-0.079	-0.079	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.033	0.004	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	HIS	0	0.068	0.035	32.266	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.850	-0.914	29.911	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.012	0.001	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.846	-0.901	27.962	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.003	-0.001	28.856	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.001	0.014	23.084	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.052	-0.033	24.259	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.020	-0.015	24.245	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.012	-0.003	24.895	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.019	0.021	18.174	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.039	0.009	20.550	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.794	-0.886	21.941	-0.350	-0.350	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.017	0.014	20.051	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	94	CYS	0	-0.070	-0.034	17.679	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.004	-0.008	17.924	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.934	-0.952	19.971	-0.467	-0.467	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.098	-0.051	15.694	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.067	-0.035	15.372	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.011	0.023	12.883	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.017	-0.028	14.112	0.096	0.096	0.000	0.000	0.000	0.000
102	A	101	ASN	0	0.011	0.007	10.496	0.255	0.255	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.016	0.009	13.588	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.010	0.004	15.271	0.072	0.072	0.000	0.000	0.000	0.000
105	A	104	TYR	0	0.008	0.012	17.587	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.010	0.011	21.073	0.028	0.028	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.036	-0.050	22.918	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.042	-0.027	26.366	0.014	0.014	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.073	0.039	29.072	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	SER	0	-0.056	-0.034	31.723	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.016	-0.008	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.053	-0.041	31.062	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.022	-0.036	36.532	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.804	-0.887	39.969	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.735	-0.867	41.689	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.133	-0.072	43.404	0.005	0.005	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.066	-0.066	40.537	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.123	0.006	38.100	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	PRO	0	-0.018	-0.030	36.115	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	TRP	0	0.041	0.016	34.824	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.060	0.020	32.694	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.839	-0.930	28.225	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.842	0.908	31.797	0.045	0.045	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.875	-0.899	34.988	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.038	-0.027	35.957	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.024	-0.019	34.251	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.042	-0.022	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.014	-0.001	36.287	0.003	0.003	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.786	-0.844	38.444	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.068	-0.045	37.187	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.022	-0.022	38.189	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.015	0.009	29.734	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.031	0.020	33.433	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.009	-0.005	33.874	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.024	-0.030	32.472	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.882	0.942	25.926	0.136	0.136	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.032	0.004	29.656	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.004	0.006	31.687	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	138	CYS	0	-0.043	-0.014	27.087	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.742	-0.798	26.781	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	140	HIS	0	0.010	0.006	27.409	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.008	0.016	26.918	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.080	0.026	24.685	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.017	-0.024	24.948	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.078	-0.042	27.011	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.021	-0.052	23.756	0.009	0.009	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.022	0.011	22.922	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.861	0.933	23.875	0.179	0.179	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.885	0.933	26.837	0.195	0.195	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.861	0.957	23.575	0.339	0.339	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.007	0.025	21.937	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.002	0.009	18.987	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	152	CYS	0	-0.054	-0.030	16.671	0.044	0.044	0.000	0.000	0.000	0.000
154	A	153	ILE	0	0.000	0.023	17.888	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.792	0.913	15.418	0.467	0.467	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.028	-0.014	20.411	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.026	0.009	18.677	0.020	0.020	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.825	0.861	23.250	0.093	0.093	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.003	0.006	20.303	0.013	0.013	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.045	0.029	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.043	-0.032	28.567	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.012	0.014	24.423	0.010	0.010	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.011	-0.001	28.062	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.049	-0.008	26.511	0.009	0.009	0.000	0.000	0.000	0.000
165	A	164	PHE	0	0.022	0.010	24.876	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.020	-0.001	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.858	-0.931	28.092	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.972	0.966	26.357	0.020	0.020	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.094	-0.021	31.485	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.007	0.025	34.515	0.006	0.006	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.108	0.049	32.768	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.062	-0.019	36.824	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.080	0.045	33.355	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	ASN	0	0.051	-0.008	31.890	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.889	0.959	35.283	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.062	0.038	38.310	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	PHE	0	0.035	0.031	31.487	0.002	0.002	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.889	0.905	35.111	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	178	GLN	0	-0.040	-0.042	38.011	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.036	0.005	39.573	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.081	-0.020	35.523	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.025	-0.013	39.326	0.005	0.005	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.013	0.011	42.350	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.915	-0.952	44.439	0.023	0.023	0.000	0.000	0.000	0.000
185	A	184	GLN	0	-0.006	-0.002	45.414	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.007	0.022	41.307	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.031	-0.018	45.597	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	LEU	0	0.001	-0.001	44.007	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	HIS	0	0.012	-0.003	47.557	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.069	0.035	49.193	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	ASN	0	0.044	0.023	48.853	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.016	-0.024	45.736	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.037	0.013	46.720	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.005	0.029	43.032	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.835	0.905	39.562	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.896	0.925	36.667	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.755	-0.872	31.101	0.019	0.019	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.031	-0.017	31.418	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.004	0.022	23.881	0.011	0.011	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.053	-0.044	24.742	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	200	ALA	0	0.034	0.000	22.992	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.821	0.905	19.846	-0.243	-0.243	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.713	-0.868	19.644	0.163	0.163	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.033	-0.008	20.772	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.002	-0.009	16.751	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.834	0.922	15.870	-0.220	-0.220	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.018	-0.019	16.143	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.010	-0.012	14.009	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.008	0.011	10.402	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.021	-0.020	12.410	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.013	0.010	14.886	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.060	-0.027	10.572	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.863	0.926	9.591	-0.610	-0.610	0.000	0.000	0.000	0.000
214	A	213	GLN	0	0.020	0.027	12.218	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.856	-0.924	9.625	-0.946	-0.946	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.875	0.908	12.159	0.661	0.661	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.043	-0.004	16.465	0.038	0.038	0.000	0.000	0.000	0.000
218	A	217	SER	0	-0.014	-0.007	18.711	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	218	GLY	0	-0.019	-0.020	21.433	0.027	0.027	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.058	-0.029	23.826	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.062	0.020	21.821	0.013	0.013	0.000	0.000	0.000	0.000
222	A	221	ASN	0	0.061	0.062	25.342	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.049	-0.026	21.971	0.008	0.008	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.028	0.008	25.263	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.059	-0.063	26.851	0.005	0.005	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.008	-0.003	28.517	0.012	0.012	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.881	-0.937	31.683	0.057	0.057	0.000	0.000	0.000	0.000
228	A	227	ALA	0	-0.008	-0.004	33.763	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.012	0.000	35.902	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	THR	0	0.014	-0.017	38.465	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	230	ASN	0	0.014	-0.002	41.025	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	TYR	0	0.048	0.024	42.195	0.003	0.003	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.748	-0.836	40.258	0.035	0.035	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.002	0.007	37.068	0.004	0.004	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.013	0.003	39.187	0.005	0.005	0.000	0.000	0.000	0.000
236	A	235	ASN	0	0.023	0.008	41.701	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	THR	0	-0.032	-0.009	36.469	0.005	0.005	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.020	-0.016	36.236	0.005	0.005	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.013	-0.004	38.414	0.005	0.005	0.000	0.000	0.000	0.000
240	A	239	ASN	0	-0.050	-0.023	40.570	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.035	0.018	35.927	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.044	-0.024	34.320	0.005	0.005	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.024	-0.003	39.265	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.034	-0.008	42.550	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.923	0.948	44.371	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.862	-0.931	46.093	0.043	0.043	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.033	0.003	46.578	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.047	-0.043	45.715	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.025	-0.005	48.361	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.011	-0.007	49.728	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.860	0.932	49.951	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.052	-0.017	53.139	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.034	0.012	54.407	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.018	-0.019	55.819	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.038	0.024	51.721	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.075	-0.046	47.123	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.883	-0.956	49.313	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.007	0.024	47.546	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.148	-0.083	42.129	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	259	HIS	0	0.040	0.022	42.360	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.077	-0.058	40.835	0.004	0.004	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.010	-0.010	35.892	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	262	TYR	0	-0.016	-0.020	34.288	0.006	0.006	0.000	0.000	0.000	0.000
264	A	263	MET	0	-0.040	-0.009	28.933	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.799	-0.862	32.431	0.007	0.007	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.013	-0.010	27.098	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.015	-0.037	27.388	0.008	0.008	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.881	0.963	25.816	0.086	0.086	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.005	-0.001	23.228	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.959	0.979	22.775	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.984	-0.981	23.936	0.014	0.014	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.031	-0.016	22.411	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.033	-0.026	18.316	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.916	-0.936	18.824	0.105	0.105	0.000	0.000	0.000	0.000
275	A	274	PHE	0	-0.022	-0.021	19.186	0.028	0.028	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.021	-0.028	21.177	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.031	0.000	22.142	0.017	0.017	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.867	-0.916	20.323	0.260	0.260	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.104	-0.071	22.387	0.005	0.005	0.000	0.000	0.000	0.000
280	A	279	ASN	0	0.028	0.013	26.789	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.013	-0.010	30.271	0.005	0.005	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.027	-0.003	32.381	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.048	0.028	28.602	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	ALA	0	0.011	0.008	28.205	0.011	0.011	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.023	-0.016	29.160	0.003	0.003	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.938	-0.963	32.073	0.119	0.119	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.782	-0.836	24.899	0.210	0.210	0.000	0.000	0.000	0.000
288	A	287	ILE	0	-0.022	-0.018	28.113	0.001	0.001	0.000	0.000	0.000	0.000
289	A	288	HIS	0	0.087	0.051	29.567	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.105	-0.038	29.326	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	290	LEU	0	0.000	0.000	24.586	0.013	0.013	0.000	0.000	0.000	0.000
292	A	291	MET	0	-0.095	-0.043	29.215	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	292	ARG	1	0.850	0.933	31.726	-0.117	-0.117	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.007	0.011	30.026	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:0:SER)