FMO DATABASE

FMODB ID: 85YYY

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4206463.408984
FMO2-HF: Nuclear repulsion	4091447.053866
FMO2-HF: Total energy	-115016.355118
FMO2-MP2: Total energy	-115354.237545

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.
-10.122	-4.989	0.403	-2.579	-2.959	-0.009

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 : -0.079 / q_NPA : -0.052

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	0.886	0.949	3.820	0.239	1.465	-0.021	-0.500	-0.706	0.002
4	A	3	ILE	0	-0.007	-0.008	6.456	-0.237	-0.237	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.035	0.031	9.311	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.021	-0.015	12.608	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	6	THR	0	0.057	0.014	15.099	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.005	-0.007	18.732	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.038	0.030	17.166	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.029	-0.022	17.945	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.051	-0.020	20.343	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.028	0.004	21.408	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.068	0.025	19.574	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.028	0.013	18.088	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.027	0.009	16.671	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	TYR	0	0.071	0.042	16.555	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.023	-0.003	14.231	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.007	-0.003	12.104	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.967	-0.984	11.168	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.024	-0.010	11.514	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.017	0.008	7.497	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.947	0.972	6.998	0.099	0.099	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.081	-0.045	7.410	-0.346	-0.346	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.950	-0.966	7.681	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.029	-0.001	4.897	0.161	0.221	-0.001	-0.009	-0.050	0.000
26	A	25	ASN	0	-0.027	-0.006	2.626	-8.218	-5.202	0.393	-1.740	-1.669	-0.014
27	A	26	THR	0	0.015	-0.004	3.112	-1.879	-1.048	0.032	-0.330	-0.534	0.003
28	A	27	PRO	0	-0.062	-0.015	5.429	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.020	0.013	9.175	0.018	0.018	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.030	-0.006	11.525	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.065	0.039	15.086	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.073	-0.053	17.818	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.987	1.004	21.267	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.072	-0.024	24.071	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.036	0.007	20.748	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.018	0.012	24.512	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.017	-0.014	26.023	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.827	0.934	19.625	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.068	0.033	21.384	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.015	-0.013	21.074	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.048	-0.032	17.536	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.851	-0.918	14.042	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.042	-0.011	11.060	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.822	-0.906	11.170	0.218	0.218	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.069	-0.051	13.055	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.768	0.860	11.893	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.048	-0.030	17.452	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.011	0.010	20.784	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.841	-0.889	22.659	0.050	0.050	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.080	-0.070	21.276	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	THR	0	0.031	-0.009	24.994	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.013	0.001	24.507	0.005	0.005	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.897	-0.972	24.442	0.057	0.057	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.801	-0.896	23.321	0.068	0.068	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.034	-0.024	20.385	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.006	0.005	19.426	0.011	0.011	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.024	0.009	18.988	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.087	-0.036	17.487	0.013	0.013	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.039	-0.038	14.878	0.024	0.024	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.010	0.018	14.430	0.015	0.015	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.777	-0.849	10.610	0.187	0.187	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.063	-0.027	9.572	0.011	0.011	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.825	-0.906	6.194	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.054	-0.031	9.340	0.042	0.042	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.004	0.001	11.229	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.001	0.002	13.186	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.002	-0.021	15.770	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.006	-0.002	17.383	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.054	-0.019	21.016	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.043	-0.046	23.307	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.035	0.005	27.047	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.973	0.962	30.467	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.007	0.027	32.699	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.070	-0.056	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.061	-0.038	39.452	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.018	0.032	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.950	0.961	41.000	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.044	0.014	37.255	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.006	-0.007	38.014	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.835	-0.915	36.833	0.026	0.026	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.022	0.014	32.756	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	HIS	0	0.072	0.031	32.793	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.900	-0.944	30.819	0.047	0.047	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.032	0.014	27.363	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.910	-0.960	28.541	0.055	0.055	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.021	0.008	29.320	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.032	0.000	23.593	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.002	-0.018	24.740	0.008	0.008	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.007	-0.004	24.653	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ASN	0	0.005	0.011	25.539	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.006	0.006	18.897	0.005	0.005	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.025	-0.001	20.851	0.012	0.012	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.816	-0.861	22.102	0.090	0.090	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.002	0.000	20.699	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	CYS	0	-0.065	-0.031	17.798	0.009	0.009	0.000	0.000	0.000	0.000
96	A	95	TYR	0	-0.008	-0.006	17.954	0.010	0.010	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.943	-0.960	19.960	0.086	0.086	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.089	-0.043	15.400	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.050	-0.022	15.183	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	99	ILE	0	0.017	0.019	13.271	0.033	0.033	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.016	-0.038	14.567	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	101	ASN	0	0.011	0.021	10.709	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.027	0.014	13.551	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.004	0.000	15.160	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	TYR	0	0.007	0.012	17.555	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.000	0.004	21.041	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.068	-0.099	22.890	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	107	THR	0	-0.044	-0.025	26.337	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.074	0.038	29.046	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	SER	0	-0.054	-0.031	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.018	-0.011	32.116	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	TYR	0	-0.059	-0.038	31.134	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.037	-0.011	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.800	-0.906	39.943	0.026	0.026	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.750	-0.887	41.663	0.020	0.020	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.095	-0.032	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.057	-0.069	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.130	0.003	38.253	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	PRO	0	-0.035	-0.039	36.148	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	TRP	0	0.039	0.019	34.832	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.093	0.036	32.666	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.831	-0.933	28.372	0.069	0.069	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.812	0.894	31.768	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.876	-0.894	34.958	0.036	0.036	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.027	-0.022	35.926	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	PRO	0	-0.025	-0.016	34.286	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.022	-0.018	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.019	-0.007	36.404	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.799	-0.884	38.415	0.025	0.025	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.059	-0.040	37.444	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.037	-0.021	38.160	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.028	0.008	29.253	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.027	0.017	33.455	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.015	-0.003	33.843	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	SER	0	0.005	0.016	32.672	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.887	0.958	26.280	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.039	0.011	29.624	0.006	0.006	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.020	0.011	31.653	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	CYS	0	-0.036	-0.016	27.014	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.739	-0.787	26.750	0.078	0.078	0.000	0.000	0.000	0.000
141	A	140	HIS	0	-0.011	-0.008	27.374	0.010	0.010	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.004	0.023	26.717	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.061	0.004	24.647	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.026	-0.028	25.094	0.014	0.014	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.076	-0.044	27.128	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.046	-0.087	24.024	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.038	0.027	22.930	0.011	0.011	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.879	0.942	24.335	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.868	0.927	27.469	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.918	0.972	23.890	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.027	0.037	22.515	0.006	0.006	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.002	0.010	19.422	0.017	0.017	0.000	0.000	0.000	0.000
153	A	152	CYS	0	-0.077	-0.035	17.127	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.013	0.027	18.010	0.013	0.013	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.827	0.927	15.175	-0.290	-0.290	0.000	0.000	0.000	0.000
156	A	155	ASN	0	-0.019	-0.007	20.378	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.016	0.003	18.673	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.841	0.892	23.222	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.004	0.010	20.409	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.040	0.026	26.319	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.045	-0.042	28.547	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.000	0.010	24.224	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.003	0.001	27.498	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.046	-0.025	25.713	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	PHE	0	0.019	0.010	24.351	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.021	0.002	26.038	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.872	-0.930	27.525	0.010	0.010	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.946	0.945	26.410	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.077	-0.026	31.156	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.020	0.003	34.206	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.071	0.043	33.162	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.070	-0.034	36.358	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.099	0.055	32.414	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	0.002	-0.011	30.923	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.930	0.968	34.613	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.052	0.034	37.567	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	PHE	0	0.038	0.029	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.919	0.950	34.348	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.007	-0.007	37.269	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.038	0.007	38.731	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.068	-0.016	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.032	-0.013	38.486	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.017	0.007	41.538	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.963	-0.986	43.586	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	184	GLN	0	-0.017	-0.007	44.600	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.003	0.025	40.694	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.025	-0.015	44.821	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	LEU	0	-0.024	-0.013	43.402	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	HIS	0	-0.046	-0.025	46.856	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.055	0.029	48.625	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	ASN	0	0.044	0.019	48.359	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.021	-0.025	45.439	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.025	0.011	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.016	0.009	42.955	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.967	0.969	39.523	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.897	0.930	36.468	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.757	-0.865	30.912	0.030	0.030	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.038	-0.020	31.224	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.010	0.014	23.853	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.049	-0.024	24.131	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	ALA	0	0.030	0.000	22.233	0.003	0.003	0.000	0.000	0.000	0.000
202	A	201	LYS	1	0.917	0.968	18.870	0.085	0.085	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.722	-0.869	19.214	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	203	ALA	0	-0.032	-0.008	20.758	0.011	0.011	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.005	-0.003	16.068	0.018	0.018	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.898	0.972	15.816	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.025	-0.029	16.128	0.021	0.021	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.004	-0.005	13.887	0.024	0.024	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.015	0.014	10.674	0.045	0.045	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.012	-0.027	12.389	0.048	0.048	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.020	0.016	14.866	0.030	0.030	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.058	-0.033	10.563	0.021	0.021	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.957	1.004	11.019	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	213	GLN	0	0.019	0.020	12.192	0.068	0.068	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.914	-0.969	10.325	0.787	0.787	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.929	0.946	13.182	-0.510	-0.510	0.000	0.000	0.000	0.000
217	A	216	VAL	0	-0.042	0.001	17.145	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	217	SER	0	-0.023	-0.014	18.903	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	GLY	0	-0.015	-0.016	21.614	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.060	-0.032	23.793	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.050	0.015	21.584	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	ASN	0	0.085	0.071	25.313	0.002	0.002	0.000	0.000	0.000	0.000
223	A	222	ILE	0	-0.055	-0.028	21.786	0.004	0.004	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.023	0.001	25.241	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.043	-0.045	26.835	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	GLY	0	-0.005	0.000	28.504	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.900	-0.960	31.670	0.010	0.010	0.000	0.000	0.000	0.000
228	A	227	ALA	0	-0.026	-0.008	33.751	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	LEU	0	0.011	0.017	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	THR	0	0.033	0.005	38.352	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	ASN	0	0.051	0.011	40.471	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	TYR	0	0.032	0.021	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.885	-0.923	40.083	0.006	0.006	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.005	0.000	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.008	-0.002	38.517	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	ASN	0	0.020	0.003	40.868	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	THR	0	-0.019	0.004	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.020	-0.014	35.346	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	ASN	0	0.035	0.002	37.529	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	239	ASN	0	-0.068	-0.035	39.551	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	0.032	0.017	34.983	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.022	-0.013	33.386	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.031	-0.017	38.327	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.025	0.002	41.606	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.920	0.950	43.450	0.015	0.015	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.863	-0.929	45.147	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.043	0.004	45.687	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.051	-0.048	45.038	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.033	-0.007	47.530	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.017	-0.010	48.973	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	LYS	1	0.908	0.949	48.794	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	251	ASN	0	-0.009	0.010	52.710	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.021	0.004	53.837	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.002	-0.007	55.505	0.000	0.000	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.032	0.014	51.543	0.000	0.000	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.073	-0.040	46.767	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.874	-0.958	49.160	0.011	0.011	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.005	0.023	47.297	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.148	-0.087	42.009	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	HIS	0	0.045	0.036	42.320	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.056	-0.037	40.798	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.021	0.000	35.994	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	TYR	0	0.016	-0.003	34.276	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	MET	0	-0.077	-0.035	29.023	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.805	-0.853	32.384	0.045	0.045	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.029	-0.007	27.054	0.005	0.005	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.037	-0.058	27.368	0.004	0.004	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.879	0.957	25.943	-0.086	-0.086	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.009	0.005	23.169	0.009	0.009	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.957	0.977	22.755	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.992	-0.990	23.920	0.089	0.089	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.016	-0.008	22.313	0.009	0.009	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.040	-0.025	18.346	0.020	0.020	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.917	-0.939	18.805	0.147	0.147	0.000	0.000	0.000	0.000
275	A	274	PHE	0	-0.041	-0.030	19.379	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	275	SER	0	-0.063	-0.042	21.162	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.018	0.004	22.133	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.892	-0.937	20.268	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.146	-0.096	21.858	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	279	ASN	0	0.066	0.031	26.503	0.004	0.004	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.017	0.002	30.046	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.022	-0.016	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.059	0.040	27.555	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.015	-0.007	27.398	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.018	-0.008	28.382	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	285	GLU	-1	-0.950	-0.970	31.095	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.806	-0.888	23.669	-0.059	-0.059	0.000	0.000	0.000	0.000
288	A	287	ILE	0	-0.039	-0.028	27.166	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	HIS	0	0.057	0.018	28.663	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.101	-0.031	27.841	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	LEU	0	0.005	0.000	23.641	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	291	MET	0	-0.104	-0.051	28.302	0.002	0.002	0.000	0.000	0.000	0.000
293	A	292	ARG	1	0.883	0.960	30.942	0.037	0.037	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.006	0.012	29.232	-0.003	-0.003	0.000	0.000	0.000	0.000

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