FMO DATABASE

FMODB ID: K93N3

Calculation Name: 3UDC-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UDC

Chain ID: D

ChEMBL ID:

UniProt ID: Q8R6L9

Base Structure: X-ray

Registration Date: 2023-06-21

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2788299.667178
FMO2-HF: Nuclear repulsion	2682414.701678
FMO2-HF: Total energy	-105884.965499
FMO2-MP2: Total energy	-106192.927502

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(D:13:TYR)

Summations of interaction energy for fragment #1(D:13:TYR)

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.
0.315	2.032	-0.01	-0.727	-0.978	0

Interaction energy analysis for fragmet #1(D:13:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.031

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].
3	D	15	ILE	0	0.049	0.034	3.877	-0.795	0.805	-0.009	-0.721	-0.869
4	D	16	LYN	0	-0.012	-0.011	4.537	0.258	0.375	-0.001	-0.006	-0.109
5	D	17	ALA	0	0.034	0.021	8.100	0.184	0.184	0.000	0.000	0.000
6	D	18	VAL	0	0.025	0.012	9.927	0.131	0.131	0.000	0.000	0.000
7	D	19	LYS	1	0.877	0.912	12.128	0.234	0.234	0.000	0.000	0.000
8	D	20	PHE	0	0.037	0.029	12.698	0.041	0.041	0.000	0.000	0.000
9	D	21	LEU	0	0.037	0.004	13.134	0.052	0.052	0.000	0.000	0.000
10	D	22	LEU	0	0.009	0.004	15.926	0.040	0.040	0.000	0.000	0.000
11	D	23	ASP	-1	-0.857	-0.897	17.568	-0.126	-0.126	0.000	0.000	0.000
12	D	24	VAL	0	0.047	0.019	17.980	0.022	0.022	0.000	0.000	0.000
13	D	25	LEU	0	0.011	0.002	19.175	0.019	0.019	0.000	0.000	0.000
14	D	26	LYS	1	0.866	0.930	20.327	0.120	0.120	0.000	0.000	0.000
15	D	27	ILE	0	-0.004	0.006	22.010	0.011	0.011	0.000	0.000	0.000
16	D	28	LEU	0	0.002	0.002	22.758	0.010	0.010	0.000	0.000	0.000
17	D	29	ILE	0	0.002	-0.003	25.792	0.008	0.008	0.000	0.000	0.000
18	D	30	ILE	0	0.001	0.005	27.931	0.007	0.007	0.000	0.000	0.000
19	D	31	ALA	0	0.035	0.026	29.197	0.005	0.005	0.000	0.000	0.000
20	D	32	PHE	0	-0.014	-0.005	30.478	0.005	0.005	0.000	0.000	0.000
21	D	33	ILE	0	0.013	-0.002	31.053	0.004	0.004	0.000	0.000	0.000
22	D	34	GLY	0	0.020	0.013	33.598	0.003	0.003	0.000	0.000	0.000
23	D	35	ILE	0	-0.002	-0.011	33.689	0.003	0.003	0.000	0.000	0.000
24	D	36	LYS	1	0.883	0.935	36.350	0.030	0.030	0.000	0.000	0.000
25	D	37	PHE	0	0.013	0.012	37.990	0.002	0.002	0.000	0.000	0.000
26	D	38	ALA	0	0.029	0.014	39.408	0.002	0.002	0.000	0.000	0.000
27	D	39	ASP	-1	-0.852	-0.917	40.406	-0.022	-0.022	0.000	0.000	0.000
28	D	40	PHE	0	-0.023	-0.008	42.390	0.002	0.002	0.000	0.000	0.000
29	D	41	LEU	0	0.018	0.005	42.923	0.002	0.002	0.000	0.000	0.000
30	D	42	ILE	0	0.003	0.008	43.776	0.001	0.001	0.000	0.000	0.000
31	D	43	TYR	0	0.005	0.004	46.677	0.002	0.002	0.000	0.000	0.000
32	D	44	ARG	1	0.950	0.974	48.283	0.016	0.016	0.000	0.000	0.000
33	D	45	PHE	0	0.011	0.000	49.742	0.001	0.001	0.000	0.000	0.000
34	D	46	TYR	0	-0.068	-0.047	51.018	0.001	0.001	0.000	0.000	0.000
35	D	47	LYS	1	0.897	0.937	52.301	0.013	0.013	0.000	0.000	0.000
36	D	48	LEU	0	-0.017	-0.002	54.296	0.001	0.001	0.000	0.000	0.000
37	D	49	TYR	0	0.066	0.024	55.663	0.000	0.000	0.000	0.000	0.000
38	D	50	SER	0	-0.111	-0.042	56.549	0.001	0.001	0.000	0.000	0.000
39	D	51	LYS	1	0.935	0.943	58.380	0.010	0.010	0.000	0.000	0.000
40	D	52	SER	0	0.051	0.046	60.868	0.000	0.000	0.000	0.000	0.000
41	D	53	LYS	1	0.849	0.941	61.191	0.009	0.009	0.000	0.000	0.000
42	D	54	ILE	0	0.031	0.005	63.248	0.000	0.000	0.000	0.000	0.000
43	D	55	GLN	0	0.029	0.022	61.650	0.000	0.000	0.000	0.000	0.000
44	D	56	LEU	0	-0.005	-0.012	58.928	0.000	0.000	0.000	0.000	0.000
45	D	57	PRO	0	0.049	0.027	62.030	0.000	0.000	0.000	0.000	0.000
46	D	58	GLN	0	0.049	0.023	57.101	0.000	0.000	0.000	0.000	0.000
47	D	59	ARG	1	1.010	1.014	57.927	0.008	0.008	0.000	0.000	0.000
48	D	60	LYS	1	0.938	0.970	57.614	0.009	0.009	0.000	0.000	0.000
49	D	61	ILE	0	0.075	0.040	55.358	-0.001	-0.001	0.000	0.000	0.000
50	D	62	ASP	-1	-0.773	-0.869	53.702	-0.012	-0.012	0.000	0.000	0.000
51	D	63	THR	0	-0.016	-0.015	52.230	-0.001	-0.001	0.000	0.000	0.000
52	D	64	LEU	0	0.010	0.020	51.542	-0.001	-0.001	0.000	0.000	0.000
53	D	65	THR	0	0.018	0.001	49.100	-0.001	-0.001	0.000	0.000	0.000
54	D	66	SER	0	-0.021	-0.010	47.901	-0.001	-0.001	0.000	0.000	0.000
55	D	67	LEU	0	0.013	0.022	46.668	-0.001	-0.001	0.000	0.000	0.000
56	D	68	THR	0	0.006	-0.015	45.861	-0.001	-0.001	0.000	0.000	0.000
57	D	69	LYS	1	0.898	0.933	43.137	0.019	0.019	0.000	0.000	0.000
58	D	70	ASN	0	-0.052	-0.036	42.057	-0.002	-0.002	0.000	0.000	0.000
59	D	71	ALA	0	0.031	0.026	41.161	-0.001	-0.001	0.000	0.000	0.000
60	D	72	VAL	0	0.032	0.008	39.334	-0.001	-0.001	0.000	0.000	0.000
61	D	73	ARG	1	0.874	0.934	37.653	0.023	0.023	0.000	0.000	0.000
62	D	74	TYR	0	0.022	0.009	36.329	-0.003	-0.003	0.000	0.000	0.000
63	D	75	ILE	0	0.021	0.021	35.943	-0.002	-0.002	0.000	0.000	0.000
64	D	76	ILE	0	0.007	0.004	32.829	-0.003	-0.003	0.000	0.000	0.000
65	D	77	TYR	0	-0.008	-0.007	32.062	-0.003	-0.003	0.000	0.000	0.000
66	D	78	PHE	0	0.021	0.022	31.010	-0.004	-0.004	0.000	0.000	0.000
67	D	79	LEU	0	0.014	0.011	30.557	-0.003	-0.003	0.000	0.000	0.000
68	D	80	ALA	0	0.007	0.011	27.893	-0.005	-0.005	0.000	0.000	0.000
69	D	81	GLY	0	0.027	0.011	26.395	-0.008	-0.008	0.000	0.000	0.000
70	D	82	ALA	0	0.028	0.010	25.945	-0.006	-0.006	0.000	0.000	0.000
71	D	83	SER	0	-0.040	-0.035	24.974	-0.004	-0.004	0.000	0.000	0.000
72	D	84	ILE	0	-0.006	-0.009	21.194	-0.011	-0.011	0.000	0.000	0.000
73	D	85	LEU	0	0.003	-0.006	21.071	-0.013	-0.013	0.000	0.000	0.000
74	D	86	LYS	1	0.944	0.977	21.486	0.069	0.069	0.000	0.000	0.000
75	D	87	LEU	0	-0.050	-0.014	16.950	-0.003	-0.003	0.000	0.000	0.000
76	D	88	PHE	0	-0.044	-0.022	16.869	-0.032	-0.032	0.000	0.000	0.000
77	D	89	ASN	0	-0.022	-0.008	14.826	0.009	0.009	0.000	0.000	0.000
78	D	90	ILE	0	0.002	0.010	19.048	0.015	0.015	0.000	0.000	0.000
79	D	91	ASP	-1	-0.737	-0.836	22.667	-0.042	-0.042	0.000	0.000	0.000
80	D	92	MET	0	-0.019	-0.022	24.809	0.004	0.004	0.000	0.000	0.000
81	D	93	THR	0	-0.029	-0.024	27.488	0.004	0.004	0.000	0.000	0.000
82	D	94	SER	0	-0.009	-0.033	28.559	0.004	0.004	0.000	0.000	0.000
83	D	95	LEU	0	-0.053	-0.014	28.379	0.002	0.002	0.000	0.000	0.000
84	D	96	LEU	0	0.002	-0.004	30.433	0.002	0.002	0.000	0.000	0.000
85	D	97	ALA	0	0.002	0.004	33.155	0.002	0.002	0.000	0.000	0.000
86	D	98	VAL	0	-0.007	0.004	33.074	0.002	0.002	0.000	0.000	0.000
87	D	99	ALA	0	-0.008	-0.015	34.162	0.002	0.002	0.000	0.000	0.000
88	D	100	GLY	0	0.034	0.026	36.042	0.001	0.001	0.000	0.000	0.000
89	D	101	ILE	0	0.018	0.014	38.598	0.002	0.002	0.000	0.000	0.000
90	D	102	GLY	0	0.021	0.010	39.785	0.001	0.001	0.000	0.000	0.000
91	D	103	SER	0	-0.050	-0.043	38.821	0.000	0.000	0.000	0.000	0.000
92	D	104	LEU	0	-0.011	0.000	41.485	0.001	0.001	0.000	0.000	0.000
93	D	105	ALA	0	0.011	0.011	44.281	0.001	0.001	0.000	0.000	0.000
94	D	106	ILE	0	-0.019	-0.012	42.413	0.001	0.001	0.000	0.000	0.000
95	D	107	GLY	0	0.005	0.008	45.392	0.001	0.001	0.000	0.000	0.000
96	D	108	PHE	0	-0.015	-0.028	46.877	0.001	0.001	0.000	0.000	0.000
97	D	109	GLY	0	0.009	0.017	49.267	0.001	0.001	0.000	0.000	0.000
98	D	110	ALA	0	-0.027	-0.025	49.224	0.001	0.001	0.000	0.000	0.000
99	D	111	GLN	0	0.041	0.024	51.097	0.001	0.001	0.000	0.000	0.000
100	D	112	ASN	0	0.017	0.016	53.024	0.001	0.001	0.000	0.000	0.000
101	D	113	LEU	0	0.022	0.019	52.613	0.000	0.000	0.000	0.000	0.000
102	D	114	VAL	0	0.019	-0.001	51.443	0.000	0.000	0.000	0.000	0.000
103	D	115	LYS	1	0.879	0.942	54.797	0.010	0.010	0.000	0.000	0.000
104	D	116	ASP	-1	-0.785	-0.884	57.943	-0.009	-0.009	0.000	0.000	0.000
105	D	117	MET	0	-0.075	-0.044	54.008	0.000	0.000	0.000	0.000	0.000
106	D	118	ILE	0	0.002	0.006	55.256	0.000	0.000	0.000	0.000	0.000
107	D	119	SER	0	0.001	-0.011	59.406	0.000	0.000	0.000	0.000	0.000
108	D	120	GLY	0	0.019	-0.001	62.349	0.000	0.000	0.000	0.000	0.000
109	D	121	PHE	0	-0.062	-0.025	60.971	0.000	0.000	0.000	0.000	0.000
110	D	122	PHE	0	0.006	0.002	61.102	0.000	0.000	0.000	0.000	0.000
111	D	123	ILE	0	0.011	0.010	65.418	0.000	0.000	0.000	0.000	0.000
112	D	124	ILE	0	-0.051	-0.029	64.956	0.000	0.000	0.000	0.000	0.000
113	D	125	PHE	0	-0.081	-0.040	65.532	0.000	0.000	0.000	0.000	0.000
114	D	126	GLU	-1	-0.880	-0.939	67.712	-0.006	-0.006	0.000	0.000	0.000
115	D	127	ASP	-1	-0.893	-0.932	70.589	-0.005	-0.005	0.000	0.000	0.000
116	D	128	GLN	0	-0.029	-0.021	69.230	0.000	0.000	0.000	0.000	0.000
117	D	129	PHE	0	-0.027	-0.037	70.379	0.000	0.000	0.000	0.000	0.000
118	D	130	SER	0	0.000	-0.002	73.567	0.000	0.000	0.000	0.000	0.000
119	D	131	VAL	0	-0.036	-0.044	73.088	0.000	0.000	0.000	0.000	0.000
120	D	132	GLY	0	-0.003	-0.005	75.792	0.000	0.000	0.000	0.000	0.000
121	D	133	ASP	-1	-0.704	-0.803	77.801	-0.005	-0.005	0.000	0.000	0.000
122	D	134	TYR	0	0.009	-0.007	79.103	0.000	0.000	0.000	0.000	0.000
123	D	135	VAL	0	-0.007	-0.002	75.315	0.000	0.000	0.000	0.000	0.000
124	D	136	THR	0	-0.039	-0.022	77.919	0.000	0.000	0.000	0.000	0.000
125	D	137	ILE	0	0.020	0.001	71.375	0.000	0.000	0.000	0.000	0.000
126	D	138	ASN	0	-0.035	-0.034	68.700	0.000	0.000	0.000	0.000	0.000
127	D	139	GLY	0	0.000	0.009	73.266	0.000	0.000	0.000	0.000	0.000
128	D	140	ILE	0	0.014	0.017	74.137	0.000	0.000	0.000	0.000	0.000
129	D	141	SER	0	-0.019	-0.018	76.500	0.000	0.000	0.000	0.000	0.000
130	D	142	GLY	0	0.015	-0.002	78.928	0.000	0.000	0.000	0.000	0.000
131	D	143	THR	0	-0.012	0.007	79.101	0.000	0.000	0.000	0.000	0.000
132	D	144	VAL	0	-0.036	-0.011	74.224	0.000	0.000	0.000	0.000	0.000
133	D	145	GLU	-1	-0.852	-0.912	74.475	-0.005	-0.005	0.000	0.000	0.000
134	D	146	GLU	-1	-0.851	-0.917	68.986	-0.007	-0.007	0.000	0.000	0.000
135	D	147	ILE	0	0.052	0.031	68.266	0.000	0.000	0.000	0.000	0.000
136	D	148	GLY	0	0.001	0.014	65.247	0.000	0.000	0.000	0.000	0.000
137	D	149	LEU	0	0.008	0.001	58.851	0.000	0.000	0.000	0.000	0.000
138	D	150	ARG	1	0.855	0.908	57.955	0.009	0.009	0.000	0.000	0.000
139	D	151	VAL	0	-0.047	-0.028	61.486	0.000	0.000	0.000	0.000	0.000
140	D	152	THR	0	0.072	0.048	64.813	0.000	0.000	0.000	0.000	0.000
141	D	153	LYS	1	0.737	0.847	67.897	0.007	0.007	0.000	0.000	0.000
142	D	154	ILE	0	0.070	0.030	71.414	0.000	0.000	0.000	0.000	0.000
143	D	155	ARG	1	0.835	0.920	74.943	0.005	0.005	0.000	0.000	0.000
144	D	156	GLY	0	0.061	0.042	77.924	0.000	0.000	0.000	0.000	0.000
145	D	157	PHE	0	-0.050	-0.030	80.265	0.000	0.000	0.000	0.000	0.000
146	D	158	SER	0	-0.063	-0.039	83.297	0.000	0.000	0.000	0.000	0.000
147	D	159	ASP	-1	-0.849	-0.918	79.011	-0.004	-0.004	0.000	0.000	0.000
148	D	160	GLY	0	-0.006	0.002	77.639	0.000	0.000	0.000	0.000	0.000
149	D	161	LEU	0	-0.078	-0.045	72.873	0.000	0.000	0.000	0.000	0.000
150	D	162	HIS	0	0.038	0.025	72.975	0.000	0.000	0.000	0.000	0.000
151	D	163	ILE	0	-0.039	-0.034	66.935	0.000	0.000	0.000	0.000	0.000
152	D	164	ILE	0	0.030	0.018	67.462	0.000	0.000	0.000	0.000	0.000
153	D	165	PRO	0	-0.046	-0.021	62.170	0.000	0.000	0.000	0.000	0.000
154	D	166	ASN	0	0.074	0.029	63.048	0.000	0.000	0.000	0.000	0.000
155	D	167	GLY	0	-0.013	0.002	61.464	0.000	0.000	0.000	0.000	0.000
156	D	168	GLU	-1	-0.882	-0.925	62.476	-0.007	-0.007	0.000	0.000	0.000
157	D	169	ILE	0	-0.028	0.005	65.226	0.000	0.000	0.000	0.000	0.000
158	D	170	LYS	1	0.805	0.895	65.270	0.006	0.006	0.000	0.000	0.000
159	D	171	MET	0	0.009	0.001	68.831	0.000	0.000	0.000	0.000	0.000
160	D	172	VAL	0	-0.013	0.001	71.858	0.000	0.000	0.000	0.000	0.000
161	D	173	THR	0	-0.027	-0.007	74.038	0.000	0.000	0.000	0.000	0.000
162	D	174	ASN	0	-0.001	-0.033	77.186	0.000	0.000	0.000	0.000	0.000
163	D	175	LEU	0	-0.007	0.006	78.885	0.000	0.000	0.000	0.000	0.000
164	D	176	THR	0	-0.048	-0.054	81.784	0.000	0.000	0.000	0.000	0.000
165	D	177	LYS	1	0.879	0.942	76.709	0.005	0.005	0.000	0.000	0.000
166	D	178	ASP	-1	-0.890	-0.918	82.830	-0.004	-0.004	0.000	0.000	0.000
167	D	179	SER	0	-0.117	-0.056	85.550	0.000	0.000	0.000	0.000	0.000
168	D	180	MET	0	-0.034	0.010	85.586	0.000	0.000	0.000	0.000	0.000
169	D	181	MET	0	0.037	0.023	88.772	0.000	0.000	0.000	0.000	0.000
170	D	182	ALA	0	-0.040	-0.006	91.110	0.000	0.000	0.000	0.000	0.000
171	D	183	VAL	0	0.001	-0.020	92.293	0.000	0.000	0.000	0.000	0.000
172	D	184	VAL	0	-0.046	-0.029	94.812	0.000	0.000	0.000	0.000	0.000
173	D	185	ASN	0	0.035	0.025	94.764	0.000	0.000	0.000	0.000	0.000
174	D	186	ILE	0	-0.050	-0.018	98.456	0.000	0.000	0.000	0.000	0.000
175	D	187	ALA	0	0.018	0.008	101.720	0.000	0.000	0.000	0.000	0.000
176	D	188	PHE	0	0.041	0.008	103.653	0.000	0.000	0.000	0.000	0.000
177	D	189	PRO	0	0.038	0.019	106.878	0.000	0.000	0.000	0.000	0.000
178	D	190	ILE	0	-0.049	-0.021	106.190	0.000	0.000	0.000	0.000	0.000
179	D	191	ASP	-1	-0.887	-0.938	109.876	-0.002	-0.002	0.000	0.000	0.000
180	D	192	GLU	-1	-0.796	-0.871	111.752	-0.002	-0.002	0.000	0.000	0.000
181	D	193	ASP	-1	-0.863	-0.926	113.456	-0.002	-0.002	0.000	0.000	0.000
182	D	194	VAL	0	0.026	-0.010	110.014	0.000	0.000	0.000	0.000	0.000
183	D	195	ASP	-1	-0.905	-0.939	111.431	-0.002	-0.002	0.000	0.000	0.000
184	D	196	LYS	1	0.826	0.912	113.592	0.002	0.002	0.000	0.000	0.000
185	D	197	ILE	0	-0.032	-0.011	108.611	0.000	0.000	0.000	0.000	0.000
186	D	198	ILE	0	-0.013	-0.014	107.898	0.000	0.000	0.000	0.000	0.000
187	D	199	GLU	-1	-0.878	-0.923	109.857	-0.002	-0.002	0.000	0.000	0.000
188	D	200	GLY	0	0.055	0.015	111.701	0.000	0.000	0.000	0.000	0.000
189	D	201	LEU	0	-0.055	-0.038	105.116	0.000	0.000	0.000	0.000	0.000
190	D	202	GLN	0	0.005	0.001	107.101	0.000	0.000	0.000	0.000	0.000
191	D	203	GLU	-1	-0.861	-0.908	108.892	-0.002	-0.002	0.000	0.000	0.000
192	D	204	ILE	0	-0.004	0.003	105.218	0.000	0.000	0.000	0.000	0.000
193	D	205	CYS	0	-0.078	-0.037	104.438	0.000	0.000	0.000	0.000	0.000
194	D	206	GLU	-1	-0.793	-0.888	105.527	-0.002	-0.002	0.000	0.000	0.000
195	D	207	GLU	-1	-0.895	-0.935	108.192	-0.002	-0.002	0.000	0.000	0.000
196	D	208	VAL	0	-0.022	-0.035	102.061	0.000	0.000	0.000	0.000	0.000
197	D	209	LYS	1	0.870	0.923	103.314	0.002	0.002	0.000	0.000	0.000
198	D	210	LYS	1	0.841	0.929	104.367	0.002	0.002	0.000	0.000	0.000
199	D	211	SER	0	-0.077	-0.023	105.367	0.000	0.000	0.000	0.000	0.000
200	D	212	ARG	1	0.729	0.822	97.580	0.003	0.003	0.000	0.000	0.000
201	D	213	ASP	-1	-0.868	-0.928	99.100	-0.003	-0.003	0.000	0.000	0.000
202	D	214	ASP	-1	-0.767	-0.834	95.003	-0.003	-0.003	0.000	0.000	0.000
203	D	215	LEU	0	-0.039	-0.031	95.122	0.000	0.000	0.000	0.000	0.000
204	D	216	ILE	0	0.000	-0.005	91.954	0.000	0.000	0.000	0.000	0.000
205	D	217	GLU	-1	-0.922	-0.952	95.374	-0.003	-0.003	0.000	0.000	0.000
206	D	218	GLY	0	-0.001	0.035	97.871	0.000	0.000	0.000	0.000	0.000
207	D	219	PRO	0	-0.051	-0.050	100.080	0.000	0.000	0.000	0.000	0.000
208	D	220	THR	0	-0.007	-0.005	100.362	0.000	0.000	0.000	0.000	0.000
209	D	221	VAL	0	0.038	0.018	101.344	0.000	0.000	0.000	0.000	0.000
210	D	222	LEU	0	-0.037	-0.018	97.897	0.000	0.000	0.000	0.000	0.000
211	D	223	GLY	0	0.032	0.011	102.373	0.000	0.000	0.000	0.000	0.000
212	D	224	ILE	0	0.019	0.005	102.363	0.000	0.000	0.000	0.000	0.000
213	D	225	THR	0	-0.075	-0.039	97.178	0.000	0.000	0.000	0.000	0.000
214	D	226	ASP	-1	-0.856	-0.935	97.912	-0.002	-0.002	0.000	0.000	0.000
215	D	227	MET	0	-0.046	-0.028	99.954	0.000	0.000	0.000	0.000	0.000
216	D	228	GLN	0	-0.028	0.005	98.857	0.000	0.000	0.000	0.000	0.000
217	D	229	ASP	-1	-0.798	-0.886	101.660	-0.002	-0.002	0.000	0.000	0.000
218	D	230	SER	0	0.012	0.001	104.268	0.000	0.000	0.000	0.000	0.000
219	D	231	LYS	1	0.780	0.874	101.265	0.002	0.002	0.000	0.000	0.000
220	D	232	LEU	0	0.013	0.007	103.752	0.000	0.000	0.000	0.000	0.000
221	D	233	VAL	0	-0.006	-0.010	98.964	0.000	0.000	0.000	0.000	0.000
222	D	234	ILE	0	0.027	0.014	102.261	0.000	0.000	0.000	0.000	0.000
223	D	235	MET	0	-0.014	0.015	94.359	0.000	0.000	0.000	0.000	0.000
224	D	236	VAL	0	0.029	0.007	99.827	0.000	0.000	0.000	0.000	0.000
225	D	237	TYR	0	-0.030	-0.025	95.779	0.000	0.000	0.000	0.000	0.000
226	D	238	ALA	0	0.055	0.010	96.052	0.000	0.000	0.000	0.000	0.000
227	D	239	LYS	1	0.923	0.960	91.156	0.003	0.003	0.000	0.000	0.000
228	D	240	THR	0	-0.035	-0.024	91.441	0.000	0.000	0.000	0.000	0.000
229	D	241	GLN	0	0.064	0.029	90.683	0.000	0.000	0.000	0.000	0.000
230	D	242	PRO	0	0.016	-0.013	85.754	0.000	0.000	0.000	0.000	0.000
231	D	243	MET	0	-0.015	-0.012	82.705	0.000	0.000	0.000	0.000	0.000
232	D	244	GLN	0	-0.043	-0.029	88.149	0.000	0.000	0.000	0.000	0.000
233	D	245	LYS	1	0.890	0.949	88.403	0.003	0.003	0.000	0.000	0.000
234	D	246	TRP	0	0.057	0.007	85.233	0.000	0.000	0.000	0.000	0.000
235	D	247	ALA	0	-0.062	-0.027	92.514	0.000	0.000	0.000	0.000	0.000
236	D	248	VAL	0	0.056	0.033	95.401	0.000	0.000	0.000	0.000	0.000
237	D	249	GLU	-1	-0.752	-0.852	92.823	-0.003	-0.003	0.000	0.000	0.000
238	D	250	ARG	1	0.873	0.933	93.602	0.003	0.003	0.000	0.000	0.000
239	D	251	ASP	-1	-0.798	-0.845	98.351	-0.002	-0.002	0.000	0.000	0.000
240	D	252	ILE	0	0.053	0.027	99.071	0.000	0.000	0.000	0.000	0.000
241	D	253	ARG	1	0.860	0.917	94.229	0.003	0.003	0.000	0.000	0.000
242	D	254	TYR	0	-0.031	-0.010	101.710	0.000	0.000	0.000	0.000	0.000
243	D	255	ARG	1	0.800	0.838	104.159	0.002	0.002	0.000	0.000	0.000
244	D	256	VAL	0	0.041	0.023	103.906	0.000	0.000	0.000	0.000	0.000
245	D	257	LYS	1	0.790	0.895	105.229	0.002	0.002	0.000	0.000	0.000
246	D	258	LYS	1	0.912	0.954	107.134	0.002	0.002	0.000	0.000	0.000
247	D	259	MET	0	0.033	0.041	109.007	0.000	0.000	0.000	0.000	0.000
248	D	260	PHE	0	0.000	-0.004	106.180	0.000	0.000	0.000	0.000	0.000
249	D	261	ASP	-1	-0.835	-0.906	111.528	-0.002	-0.002	0.000	0.000	0.000
250	D	262	GLN	0	-0.058	-0.039	112.943	0.000	0.000	0.000	0.000	0.000
251	D	263	LYS	1	0.810	0.871	114.400	0.002	0.002	0.000	0.000	0.000
252	D	264	ASN	0	-0.064	-0.023	116.132	0.000	0.000	0.000	0.000	0.000
253	D	265	ILE	0	-0.027	0.011	111.175	0.000	0.000	0.000	0.000	0.000
254	D	266	SER	0	-0.014	-0.024	112.724	0.000	0.000	0.000	0.000	0.000
255	D	267	PHE	0	-0.015	-0.017	107.982	0.000	0.000	0.000	0.000	0.000
256	D	268	PRO	0	-0.014	0.008	104.556	0.000	0.000	0.000	0.000	0.000
257	D	269	TYR	0	-0.034	-0.026	105.437	0.000	0.000	0.000	0.000	0.000
258	D	270	PRO	0	-0.024	-0.006	104.147	0.000	0.000	0.000	0.000	0.000
259	D	271	GLN	0	-0.042	-0.024	106.155	0.000	0.000	0.000	0.000	0.000
260	D	272	MET	0	-0.026	-0.020	107.927	0.000	0.000	0.000	0.000	0.000
261	D	273	ASP	-1	-0.904	-0.935	109.926	-0.001	-0.001	0.000	0.000	0.000
262	D	274	VAL	0	-0.016	-0.020	111.441	0.000	0.000	0.000	0.000	0.000
263	D	275	ASN	0	0.022	0.014	113.896	0.000	0.000	0.000	0.000	0.000
264	D	276	PHE	0	0.012	0.001	115.601	0.000	0.000	0.000	0.000	0.000
265	D	277	LYS	1	0.906	0.936	115.216	0.001	0.001	0.000	0.000	0.000
266	D	278	ARG	1	0.959	0.983	118.787	0.001	0.001	0.000	0.000	0.000
267	D	279	VAL	0	0.043	0.039	117.213	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:13:TYR)