FMO DATABASE

FMODB ID: 2NR2R

Calculation Name: 3K6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TTZ5

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4508981.181306
FMO2-HF: Nuclear repulsion	4387376.08005
FMO2-HF: Total energy	-121605.101256
FMO2-MP2: Total energy	-121958.881753

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:41:GLU)

Summations of interaction energy for fragment #1(A:41:GLU)

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.
341.47	342.564	20.246	-10.123	-11.215	0.036

Interaction energy analysis for fragmet #1(A:41:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.985

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	43	LEU	0	-0.007	0.008	3.870	4.013	5.716	-0.010	-0.825	-0.868	0.001
4	A	44	THR	0	-0.037	-0.012	5.971	-3.850	-3.850	0.000	0.000	0.000	0.000
5	A	45	VAL	0	0.025	0.002	9.541	-0.441	-0.441	0.000	0.000	0.000	0.000
6	A	46	PHE	0	-0.009	-0.010	12.303	-1.508	-1.508	0.000	0.000	0.000	0.000
7	A	47	HIS	0	0.012	-0.004	15.916	0.379	0.379	0.000	0.000	0.000	0.000
8	A	48	ALA	0	0.033	0.016	18.567	-0.499	-0.499	0.000	0.000	0.000	0.000
9	A	49	GLY	0	0.020	0.010	21.858	0.245	0.245	0.000	0.000	0.000	0.000
10	A	50	SER	0	0.005	0.015	23.422	0.009	0.009	0.000	0.000	0.000	0.000
11	A	51	LEU	0	-0.008	0.006	19.774	-0.252	-0.252	0.000	0.000	0.000	0.000
12	A	52	SER	0	-0.057	-0.038	19.661	0.626	0.626	0.000	0.000	0.000	0.000
13	A	53	VAL	0	0.059	0.046	19.482	0.561	0.561	0.000	0.000	0.000	0.000
14	A	54	PRO	0	0.059	0.038	20.287	0.485	0.485	0.000	0.000	0.000	0.000
15	A	55	PHE	0	-0.023	-0.041	15.659	0.990	0.990	0.000	0.000	0.000	0.000
16	A	56	GLU	-1	-0.844	-0.913	15.392	15.696	15.696	0.000	0.000	0.000	0.000
17	A	57	GLU	-1	-0.900	-0.956	16.208	14.328	14.328	0.000	0.000	0.000	0.000
18	A	58	LEU	0	-0.010	-0.015	14.508	0.596	0.596	0.000	0.000	0.000	0.000
19	A	59	GLU	-1	-0.807	-0.869	11.545	21.404	21.404	0.000	0.000	0.000	0.000
20	A	60	ALA	0	-0.013	-0.006	11.484	1.434	1.434	0.000	0.000	0.000	0.000
21	A	61	GLU	-1	-0.885	-0.929	13.143	19.810	19.810	0.000	0.000	0.000	0.000
22	A	62	PHE	0	-0.002	-0.020	6.081	0.673	0.673	0.000	0.000	0.000	0.000
23	A	63	GLU	-1	-0.844	-0.934	7.497	28.580	28.580	0.000	0.000	0.000	0.000
24	A	64	ALA	0	-0.069	-0.026	8.921	0.784	0.784	0.000	0.000	0.000	0.000
25	A	65	GLN	0	-0.103	-0.060	11.265	1.658	1.658	0.000	0.000	0.000	0.000
26	A	66	HIS	1	0.770	0.895	5.702	-37.057	-37.057	0.000	0.000	0.000	0.000
27	A	67	PRO	0	-0.013	-0.017	5.946	2.552	2.552	0.000	0.000	0.000	0.000
28	A	68	GLY	0	-0.080	-0.030	4.179	-3.242	-2.901	0.000	-0.105	-0.235	0.000
29	A	69	VAL	0	-0.017	-0.004	2.005	-1.937	-1.971	6.796	-3.215	-3.548	-0.033
30	A	70	ASP	-1	-0.858	-0.903	3.592	23.476	24.141	0.013	-0.102	-0.576	0.000
31	A	71	VAL	0	0.026	-0.002	5.987	2.171	2.171	0.000	0.000	0.000	0.000
32	A	72	GLN	0	-0.081	-0.038	8.251	-3.973	-3.973	0.000	0.000	0.000	0.000
33	A	73	ARG	1	0.745	0.841	10.477	-17.867	-17.867	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.855	-0.906	13.414	15.744	15.744	0.000	0.000	0.000	0.000
35	A	75	ALA	0	0.059	0.040	16.487	-0.243	-0.243	0.000	0.000	0.000	0.000
36	A	76	ALA	0	-0.062	-0.040	19.688	-0.346	-0.346	0.000	0.000	0.000	0.000
37	A	77	GLY	0	0.058	0.032	22.685	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	78	SER	0	0.043	0.014	23.838	0.467	0.467	0.000	0.000	0.000	0.000
39	A	79	ALA	0	0.089	0.045	23.971	0.348	0.348	0.000	0.000	0.000	0.000
40	A	80	GLN	0	-0.011	0.003	24.048	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	81	SER	0	-0.009	-0.027	19.893	0.409	0.409	0.000	0.000	0.000	0.000
42	A	82	VAL	0	0.058	0.038	20.170	0.641	0.641	0.000	0.000	0.000	0.000
43	A	83	ARG	1	0.935	0.961	22.005	-10.562	-10.562	0.000	0.000	0.000	0.000
44	A	84	LYS	1	0.772	0.892	18.469	-15.441	-15.441	0.000	0.000	0.000	0.000
45	A	85	ILE	0	-0.011	0.007	16.956	0.237	0.237	0.000	0.000	0.000	0.000
46	A	86	THR	0	-0.013	-0.042	20.034	0.023	0.023	0.000	0.000	0.000	0.000
47	A	87	GLU	-1	-0.919	-0.926	23.590	10.869	10.869	0.000	0.000	0.000	0.000
48	A	88	LEU	0	-0.150	-0.079	22.160	-0.253	-0.253	0.000	0.000	0.000	0.000
49	A	89	GLY	0	0.011	0.019	20.893	0.206	0.206	0.000	0.000	0.000	0.000
50	A	90	LYS	1	0.767	0.879	16.323	-15.446	-15.446	0.000	0.000	0.000	0.000
51	A	91	LYS	1	0.860	0.920	13.037	-21.884	-21.884	0.000	0.000	0.000	0.000
52	A	92	ALA	0	0.024	-0.004	12.003	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	93	ASP	-1	-0.749	-0.867	7.973	32.694	32.694	0.000	0.000	0.000	0.000
54	A	94	VAL	0	0.008	-0.001	10.449	-0.325	-0.325	0.000	0.000	0.000	0.000
55	A	95	LEU	0	-0.043	-0.005	12.914	-0.654	-0.654	0.000	0.000	0.000	0.000
56	A	96	ALA	0	0.014	0.005	16.544	-0.291	-0.291	0.000	0.000	0.000	0.000
57	A	97	SER	0	-0.017	-0.047	19.039	-0.398	-0.398	0.000	0.000	0.000	0.000
58	A	98	ALA	0	-0.004	-0.025	22.785	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	99	ASP	-1	-0.856	-0.920	25.878	10.173	10.173	0.000	0.000	0.000	0.000
60	A	100	TYR	0	0.019	0.013	25.278	0.336	0.336	0.000	0.000	0.000	0.000
61	A	101	ALA	0	0.029	0.021	26.304	0.281	0.281	0.000	0.000	0.000	0.000
62	A	102	LEU	0	-0.024	-0.026	25.925	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	103	ILE	0	0.012	0.012	21.224	0.080	0.080	0.000	0.000	0.000	0.000
64	A	104	PRO	0	-0.002	-0.009	24.754	0.083	0.083	0.000	0.000	0.000	0.000
65	A	105	SER	0	-0.063	-0.021	27.419	-0.338	-0.338	0.000	0.000	0.000	0.000
66	A	106	LEU	0	-0.059	-0.030	26.232	-0.299	-0.299	0.000	0.000	0.000	0.000
67	A	107	MET	0	-0.013	0.004	18.846	0.131	0.131	0.000	0.000	0.000	0.000
68	A	108	VAL	0	-0.022	0.044	23.786	0.289	0.289	0.000	0.000	0.000	0.000
69	A	109	PRO	0	-0.037	-0.036	24.651	-0.556	-0.556	0.000	0.000	0.000	0.000
70	A	110	GLU	-1	-0.942	-0.957	23.112	12.636	12.636	0.000	0.000	0.000	0.000
71	A	111	TYR	0	-0.034	-0.062	19.957	0.696	0.696	0.000	0.000	0.000	0.000
72	A	112	ALA	0	0.002	0.001	19.176	0.955	0.955	0.000	0.000	0.000	0.000
73	A	113	ASP	-1	-0.866	-0.915	19.847	14.461	14.461	0.000	0.000	0.000	0.000
74	A	114	TRP	0	-0.001	0.001	15.250	-0.854	-0.854	0.000	0.000	0.000	0.000
75	A	115	TYR	0	-0.007	-0.008	20.687	0.355	0.355	0.000	0.000	0.000	0.000
76	A	116	ALA	0	0.027	0.007	20.546	-0.485	-0.485	0.000	0.000	0.000	0.000
77	A	117	ALA	0	0.017	0.008	22.397	0.287	0.287	0.000	0.000	0.000	0.000
78	A	118	PHE	0	-0.007	-0.018	20.971	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	119	ALA	0	0.034	0.030	23.991	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	120	ARG	1	0.857	0.949	26.047	-10.342	-10.342	0.000	0.000	0.000	0.000
81	A	121	ASN	0	0.010	0.020	28.146	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	122	GLN	0	-0.014	-0.028	30.937	0.086	0.086	0.000	0.000	0.000	0.000
83	A	123	MET	0	-0.033	-0.001	34.690	0.154	0.154	0.000	0.000	0.000	0.000
84	A	124	ILE	0	-0.038	-0.014	36.965	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.010	0.006	39.660	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	126	ALA	0	0.036	0.013	39.389	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	127	TYR	0	-0.038	-0.038	41.436	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	128	THR	0	0.092	0.042	42.776	0.123	0.123	0.000	0.000	0.000	0.000
89	A	129	ASN	0	-0.004	-0.011	44.951	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.994	-0.996	47.574	6.285	6.285	0.000	0.000	0.000	0.000
91	A	131	SER	0	-0.048	-0.028	47.223	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	132	LYS	1	0.807	0.873	49.774	-5.940	-5.940	0.000	0.000	0.000	0.000
93	A	133	TYR	0	-0.071	-0.062	52.349	0.012	0.012	0.000	0.000	0.000	0.000
94	A	134	GLY	0	0.092	0.053	49.408	0.037	0.037	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.958	-0.980	49.297	6.215	6.215	0.000	0.000	0.000	0.000
96	A	136	GLU	-1	-0.900	-0.928	51.758	5.606	5.606	0.000	0.000	0.000	0.000
97	A	137	ILE	0	-0.053	0.009	47.567	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	138	ASN	0	0.002	-0.003	47.460	0.129	0.129	0.000	0.000	0.000	0.000
99	A	139	THR	0	0.029	-0.014	44.564	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	140	ASP	-1	-0.932	-0.949	47.094	6.485	6.485	0.000	0.000	0.000	0.000
101	A	141	ASN	0	-0.034	-0.027	50.733	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	142	TRP	0	0.028	0.010	47.169	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	143	TYR	0	0.008	0.000	50.048	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	144	GLU	-1	-0.858	-0.899	51.815	5.511	5.511	0.000	0.000	0.000	0.000
105	A	145	ILE	0	0.007	-0.002	51.710	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	146	LEU	0	0.007	0.000	48.033	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	147	ARG	1	0.737	0.826	52.644	-5.705	-5.705	0.000	0.000	0.000	0.000
108	A	148	ARG	1	0.669	0.808	56.186	-5.743	-5.743	0.000	0.000	0.000	0.000
109	A	149	PRO	0	-0.042	-0.026	56.995	0.059	0.059	0.000	0.000	0.000	0.000
110	A	150	ASP	-1	-0.847	-0.915	57.974	5.531	5.531	0.000	0.000	0.000	0.000
111	A	151	VAL	0	-0.015	0.021	52.049	0.072	0.072	0.000	0.000	0.000	0.000
112	A	152	ARG	1	0.732	0.845	50.718	-6.159	-6.159	0.000	0.000	0.000	0.000
113	A	153	TYR	0	0.001	-0.024	47.665	0.074	0.074	0.000	0.000	0.000	0.000
114	A	154	GLY	0	0.029	0.004	45.537	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	155	PHE	0	0.010	0.002	42.266	0.097	0.097	0.000	0.000	0.000	0.000
116	A	156	SER	0	0.005	-0.016	37.978	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	157	ASN	0	-0.055	-0.058	41.200	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	158	PRO	0	0.017	0.004	41.295	0.184	0.184	0.000	0.000	0.000	0.000
119	A	159	ASN	0	0.006	-0.022	41.735	0.124	0.124	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.873	-0.899	39.211	7.525	7.525	0.000	0.000	0.000	0.000
121	A	161	ASP	-1	-0.824	-0.905	35.863	8.880	8.880	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.012	-0.006	33.535	-0.169	-0.169	0.000	0.000	0.000	0.000
123	A	163	ALA	0	-0.010	0.002	35.681	-0.089	-0.089	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.048	0.028	37.246	-0.182	-0.182	0.000	0.000	0.000	0.000
125	A	165	TYR	0	0.052	0.023	36.261	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	166	ARG	1	0.943	0.961	32.318	-9.351	-9.351	0.000	0.000	0.000	0.000
127	A	167	SER	0	-0.024	-0.015	39.891	-0.165	-0.165	0.000	0.000	0.000	0.000
128	A	168	GLN	0	0.020	0.020	42.398	-0.298	-0.298	0.000	0.000	0.000	0.000
129	A	169	MET	0	0.002	0.016	40.172	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	170	VAL	0	0.007	0.005	40.806	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	171	THR	0	-0.030	-0.029	43.695	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	172	GLN	0	-0.020	-0.017	47.055	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	173	LEU	0	-0.021	-0.001	42.984	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	174	ALA	0	-0.007	-0.008	47.073	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	175	GLU	-1	-0.815	-0.877	48.677	5.966	5.966	0.000	0.000	0.000	0.000
136	A	176	SER	0	-0.047	-0.037	49.709	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	177	TYR	0	-0.066	-0.027	47.040	0.051	0.051	0.000	0.000	0.000	0.000
138	A	178	TYR	0	-0.002	-0.025	47.814	0.020	0.020	0.000	0.000	0.000	0.000
139	A	179	ASN	0	-0.119	-0.053	52.962	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	180	ASP	-1	-0.768	-0.853	54.787	5.565	5.565	0.000	0.000	0.000	0.000
141	A	181	ASP	-1	-0.938	-0.974	55.032	5.526	5.526	0.000	0.000	0.000	0.000
142	A	182	MET	0	0.002	0.007	56.605	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	183	ILE	0	-0.026	0.008	50.893	0.015	0.015	0.000	0.000	0.000	0.000
144	A	184	TYR	0	-0.022	-0.055	48.215	0.028	0.028	0.000	0.000	0.000	0.000
145	A	185	ASP	-1	-0.905	-0.959	52.428	5.493	5.493	0.000	0.000	0.000	0.000
146	A	186	ASP	-1	-0.787	-0.892	55.918	5.453	5.453	0.000	0.000	0.000	0.000
147	A	187	LEU	0	-0.054	-0.017	50.792	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	188	MET	0	-0.019	0.016	47.500	0.061	0.061	0.000	0.000	0.000	0.000
149	A	189	LEU	0	-0.007	0.026	52.339	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	190	ALA	0	-0.027	-0.008	55.175	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	191	ASN	0	-0.057	-0.027	54.019	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	192	THR	0	-0.022	-0.020	50.641	0.108	0.108	0.000	0.000	0.000	0.000
153	A	193	GLY	0	-0.006	0.008	53.555	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	194	MET	0	-0.040	-0.013	48.163	0.073	0.073	0.000	0.000	0.000	0.000
155	A	195	THR	0	-0.021	-0.012	52.259	-0.119	-0.119	0.000	0.000	0.000	0.000
156	A	196	LEU	0	0.023	0.012	51.477	0.139	0.139	0.000	0.000	0.000	0.000
157	A	197	THR	0	-0.038	-0.012	53.020	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	198	THR	0	-0.005	0.007	53.045	0.076	0.076	0.000	0.000	0.000	0.000
159	A	199	GLU	-1	-0.819	-0.889	48.810	6.485	6.485	0.000	0.000	0.000	0.000
160	A	200	GLU	-1	-0.959	-0.987	53.549	5.479	5.479	0.000	0.000	0.000	0.000
161	A	201	ASN	0	-0.107	-0.060	49.964	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	202	GLY	0	-0.013	-0.008	52.357	0.045	0.045	0.000	0.000	0.000	0.000
163	A	203	THR	0	-0.028	-0.011	47.207	0.023	0.023	0.000	0.000	0.000	0.000
164	A	204	ALA	0	0.000	0.005	49.323	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	205	LEU	0	-0.015	0.000	47.548	0.144	0.144	0.000	0.000	0.000	0.000
166	A	206	ILE	0	0.022	0.003	46.716	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	207	HIS	1	0.750	0.852	48.485	-6.085	-6.085	0.000	0.000	0.000	0.000
168	A	208	VAL	0	0.010	0.003	45.789	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	209	PRO	0	-0.020	0.018	48.900	0.029	0.029	0.000	0.000	0.000	0.000
170	A	210	ALA	0	0.072	0.015	48.852	0.165	0.165	0.000	0.000	0.000	0.000
171	A	211	SER	0	0.036	0.014	44.970	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	212	GLU	-1	-0.943	-0.976	47.980	6.325	6.325	0.000	0.000	0.000	0.000
173	A	213	GLU	-1	-0.912	-0.957	51.093	5.744	5.744	0.000	0.000	0.000	0.000
174	A	214	ILE	0	-0.023	0.010	47.221	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	215	SER	0	-0.055	-0.036	51.572	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	216	PRO	0	0.025	0.022	50.101	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	217	ASN	0	0.026	-0.006	52.914	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	218	THR	0	0.025	0.019	52.904	0.035	0.035	0.000	0.000	0.000	0.000
179	A	219	SER	0	-0.066	-0.035	54.229	0.022	0.022	0.000	0.000	0.000	0.000
180	A	220	LYS	1	0.739	0.863	54.104	-5.772	-5.772	0.000	0.000	0.000	0.000
181	A	221	ILE	0	-0.008	0.010	48.788	0.104	0.104	0.000	0.000	0.000	0.000
182	A	222	MET	0	-0.076	-0.016	46.187	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	223	LEU	0	0.026	0.017	45.401	0.114	0.114	0.000	0.000	0.000	0.000
184	A	224	ARG	1	0.829	0.890	42.592	-6.917	-6.917	0.000	0.000	0.000	0.000
185	A	225	SER	0	-0.010	-0.024	40.295	0.040	0.040	0.000	0.000	0.000	0.000
186	A	226	MET	0	-0.057	-0.031	37.758	0.280	0.280	0.000	0.000	0.000	0.000
187	A	227	GLU	-1	-0.822	-0.918	34.179	8.847	8.847	0.000	0.000	0.000	0.000
188	A	228	VAL	0	0.037	0.017	35.645	-0.116	-0.116	0.000	0.000	0.000	0.000
189	A	229	GLU	-1	-0.865	-0.906	37.513	6.985	6.985	0.000	0.000	0.000	0.000
190	A	230	LEU	0	0.014	0.011	40.349	-0.179	-0.179	0.000	0.000	0.000	0.000
191	A	231	SER	0	0.003	-0.001	36.940	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	232	SER	0	-0.015	-0.025	39.892	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	233	ALA	0	-0.014	-0.001	41.688	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	234	LEU	0	-0.049	-0.017	41.427	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	235	GLU	-1	-0.921	-0.965	40.885	7.531	7.531	0.000	0.000	0.000	0.000
196	A	236	THR	0	-0.123	-0.072	43.221	-0.133	-0.133	0.000	0.000	0.000	0.000
197	A	237	GLY	0	0.047	0.036	46.684	-0.161	-0.161	0.000	0.000	0.000	0.000
198	A	238	GLU	-1	-0.920	-0.941	48.243	6.217	6.217	0.000	0.000	0.000	0.000
199	A	239	ILE	0	-0.074	-0.034	44.271	-0.126	-0.126	0.000	0.000	0.000	0.000
200	A	240	ASP	-1	-0.726	-0.830	47.675	6.162	6.162	0.000	0.000	0.000	0.000
201	A	241	TYR	0	0.005	-0.014	45.659	0.111	0.111	0.000	0.000	0.000	0.000
202	A	242	LEU	0	0.003	0.004	39.701	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	243	TYR	0	-0.035	-0.026	41.470	0.111	0.111	0.000	0.000	0.000	0.000
204	A	244	ILE	0	-0.003	0.001	36.208	0.038	0.038	0.000	0.000	0.000	0.000
205	A	245	TYR	0	0.032	0.008	32.517	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	246	ARG	1	0.820	0.884	32.860	-9.416	-9.416	0.000	0.000	0.000	0.000
207	A	247	SER	0	0.009	0.010	28.743	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	248	VAL	0	0.013	0.019	30.814	0.075	0.075	0.000	0.000	0.000	0.000
209	A	249	ALA	0	0.024	0.012	32.586	-0.109	-0.109	0.000	0.000	0.000	0.000
210	A	250	GLU	-1	-0.734	-0.826	32.210	9.414	9.414	0.000	0.000	0.000	0.000
211	A	251	GLN	0	-0.067	-0.038	26.870	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	252	HIS	0	-0.073	-0.040	31.496	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	253	GLY	0	-0.034	-0.001	34.571	-0.197	-0.197	0.000	0.000	0.000	0.000
214	A	254	PHE	0	-0.082	-0.036	36.219	-0.188	-0.188	0.000	0.000	0.000	0.000
215	A	255	GLU	-1	-0.887	-0.927	38.720	7.542	7.542	0.000	0.000	0.000	0.000
216	A	256	TYR	0	-0.097	-0.098	35.609	0.000	0.000	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.040	0.002	41.271	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	258	ALA	0	0.048	0.017	40.109	0.126	0.126	0.000	0.000	0.000	0.000
219	A	259	LEU	0	0.005	0.014	40.702	-0.230	-0.230	0.000	0.000	0.000	0.000
220	A	260	PRO	0	0.046	0.021	41.324	0.175	0.175	0.000	0.000	0.000	0.000
221	A	261	PRO	0	0.049	0.032	39.068	0.025	0.025	0.000	0.000	0.000	0.000
222	A	262	ALA	0	-0.019	0.001	40.335	0.102	0.102	0.000	0.000	0.000	0.000
223	A	263	ILE	0	-0.027	-0.021	42.494	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	264	ASP	-1	-0.758	-0.840	37.941	8.535	8.535	0.000	0.000	0.000	0.000
225	A	265	LEU	0	0.006	-0.004	36.830	0.212	0.212	0.000	0.000	0.000	0.000
226	A	266	SER	0	-0.056	-0.045	34.145	0.332	0.332	0.000	0.000	0.000	0.000
227	A	267	SER	0	-0.064	-0.069	33.468	0.230	0.230	0.000	0.000	0.000	0.000
228	A	268	LEU	0	0.040	0.010	30.128	-0.191	-0.191	0.000	0.000	0.000	0.000
229	A	269	GLU	-1	-0.884	-0.923	33.958	9.214	9.214	0.000	0.000	0.000	0.000
230	A	270	TYR	0	-0.007	-0.003	37.642	-0.400	-0.400	0.000	0.000	0.000	0.000
231	A	271	ALA	0	0.032	0.025	37.038	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	272	ASP	-1	-0.937	-0.967	39.075	7.705	7.705	0.000	0.000	0.000	0.000
233	A	273	ASN	0	-0.077	-0.050	42.378	-0.381	-0.381	0.000	0.000	0.000	0.000
234	A	274	TYR	0	0.004	-0.012	36.955	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	275	SER	0	0.034	0.012	41.616	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	276	LYS	1	0.837	0.929	42.889	-6.910	-6.910	0.000	0.000	0.000	0.000
237	A	277	VAL	0	-0.013	0.022	43.798	-0.175	-0.175	0.000	0.000	0.000	0.000
238	A	278	GLN	0	-0.009	-0.016	43.936	0.392	0.392	0.000	0.000	0.000	0.000
239	A	279	VAL	0	-0.019	-0.009	43.162	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	280	GLU	-1	-0.845	-0.906	43.988	6.469	6.469	0.000	0.000	0.000	0.000
241	A	281	MET	0	-0.008	0.011	40.162	-0.105	-0.105	0.000	0.000	0.000	0.000
242	A	282	VAL	0	0.026	0.016	45.234	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	283	ASN	0	-0.100	-0.071	41.326	-0.216	-0.216	0.000	0.000	0.000	0.000
244	A	284	GLY	0	-0.025	-0.011	45.754	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.958	-0.954	38.755	8.034	8.034	0.000	0.000	0.000	0.000
246	A	286	VAL	0	0.004	-0.012	42.650	-0.134	-0.134	0.000	0.000	0.000	0.000
247	A	287	VAL	0	-0.010	0.013	38.513	0.177	0.177	0.000	0.000	0.000	0.000
248	A	288	THR	0	-0.001	-0.024	39.601	-0.151	-0.151	0.000	0.000	0.000	0.000
249	A	289	GLY	0	0.024	0.011	39.074	0.237	0.237	0.000	0.000	0.000	0.000
250	A	290	SER	0	-0.046	-0.049	35.675	0.061	0.061	0.000	0.000	0.000	0.000
251	A	291	PRO	0	-0.017	-0.006	33.139	0.007	0.007	0.000	0.000	0.000	0.000
252	A	292	ILE	0	-0.043	-0.007	30.604	0.230	0.230	0.000	0.000	0.000	0.000
253	A	293	VAL	0	0.001	-0.006	27.845	0.209	0.209	0.000	0.000	0.000	0.000
254	A	294	TYR	0	0.012	0.009	23.533	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	295	GLY	0	0.002	-0.013	23.207	-0.109	-0.109	0.000	0.000	0.000	0.000
256	A	296	VAL	0	-0.032	-0.018	16.787	0.194	0.194	0.000	0.000	0.000	0.000
257	A	297	THR	0	-0.014	-0.029	17.612	-0.255	-0.255	0.000	0.000	0.000	0.000
258	A	298	ILE	0	0.023	0.024	11.370	0.598	0.598	0.000	0.000	0.000	0.000
259	A	299	PRO	0	-0.038	-0.010	13.709	-0.784	-0.784	0.000	0.000	0.000	0.000
260	A	300	ASN	0	0.015	-0.007	14.518	1.862	1.862	0.000	0.000	0.000	0.000
261	A	301	ASN	0	-0.091	-0.050	15.560	0.456	0.456	0.000	0.000	0.000	0.000
262	A	302	ALA	0	-0.002	0.012	10.408	0.206	0.206	0.000	0.000	0.000	0.000
263	A	303	GLU	-1	-0.934	-0.969	8.655	23.805	23.805	0.000	0.000	0.000	0.000
264	A	304	ASN	0	-0.044	-0.022	1.778	-15.550	-20.412	11.674	-3.777	-3.035	0.047
265	A	305	SER	0	0.013	-0.011	6.318	-0.858	-0.858	0.000	0.000	0.000	0.000
266	A	306	GLU	-1	-0.871	-0.909	5.565	36.614	36.614	0.000	0.000	0.000	0.000
267	A	307	LEU	0	0.008	0.007	2.301	-11.236	-7.941	1.774	-2.099	-2.969	0.021
268	A	308	ALA	0	0.019	-0.001	5.250	-5.705	-5.719	-0.001	0.000	0.016	0.000
269	A	309	THR	0	-0.068	-0.048	8.637	-4.639	-4.639	0.000	0.000	0.000	0.000
270	A	310	GLU	-1	-0.821	-0.912	6.228	44.355	44.355	0.000	0.000	0.000	0.000
271	A	311	PHE	0	-0.009	0.004	9.158	-3.064	-3.064	0.000	0.000	0.000	0.000
272	A	312	VAL	0	-0.007	-0.019	10.879	-2.739	-2.739	0.000	0.000	0.000	0.000
273	A	313	ALA	0	0.002	-0.004	12.957	-2.031	-2.031	0.000	0.000	0.000	0.000
274	A	314	LEU	0	-0.046	-0.020	12.878	-1.655	-1.655	0.000	0.000	0.000	0.000
275	A	315	LEU	0	-0.030	-0.015	15.085	-1.430	-1.430	0.000	0.000	0.000	0.000
276	A	316	LEU	0	-0.019	-0.014	17.108	-1.322	-1.322	0.000	0.000	0.000	0.000
277	A	317	GLY	0	0.023	0.030	18.248	-0.980	-0.980	0.000	0.000	0.000	0.000
278	A	318	GLU	-1	-0.938	-0.971	19.802	12.668	12.668	0.000	0.000	0.000	0.000
279	A	319	THR	0	0.012	0.000	17.753	-0.590	-0.590	0.000	0.000	0.000	0.000
280	A	320	GLY	0	0.074	0.052	19.190	-0.268	-0.268	0.000	0.000	0.000	0.000
281	A	321	GLN	0	-0.079	-0.063	19.771	-1.213	-1.213	0.000	0.000	0.000	0.000
282	A	322	GLN	0	-0.058	-0.031	23.410	-0.910	-0.910	0.000	0.000	0.000	0.000
283	A	323	ILE	0	0.073	0.048	18.784	-0.415	-0.415	0.000	0.000	0.000	0.000
284	A	324	PHE	0	-0.045	-0.031	19.684	-0.336	-0.336	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.070	-0.035	24.456	-0.585	-0.585	0.000	0.000	0.000	0.000
286	A	326	GLU	-1	-0.948	-0.971	25.362	11.599	11.599	0.000	0.000	0.000	0.000
287	A	327	ASN	0	-0.007	0.013	24.815	-0.473	-0.473	0.000	0.000	0.000	0.000
288	A	328	GLY	0	0.057	0.023	26.899	-0.185	-0.185	0.000	0.000	0.000	0.000
289	A	329	GLN	0	-0.125	-0.080	24.901	0.147	0.147	0.000	0.000	0.000	0.000
290	A	330	PRO	0	0.031	0.007	26.926	0.397	0.397	0.000	0.000	0.000	0.000
291	A	331	PRO	0	0.050	0.032	24.993	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	332	ILE	0	-0.101	-0.050	26.030	-0.575	-0.575	0.000	0.000	0.000	0.000
293	A	333	VAL	0	-0.016	0.019	25.665	0.517	0.517	0.000	0.000	0.000	0.000
294	A	334	PRO	0	-0.029	-0.027	25.147	-0.466	-0.466	0.000	0.000	0.000	0.000
295	A	335	ALA	0	0.077	0.041	22.622	-0.393	-0.393	0.000	0.000	0.000	0.000
296	A	336	ILE	0	-0.009	-0.004	24.766	-0.072	-0.072	0.000	0.000	0.000	0.000
297	A	337	ALA	0	-0.022	-0.018	22.971	0.254	0.254	0.000	0.000	0.000	0.000
298	A	338	GLU	-1	-0.908	-0.939	24.404	10.665	10.665	0.000	0.000	0.000	0.000
299	A	339	GLY	0	0.060	0.017	23.702	0.621	0.621	0.000	0.000	0.000	0.000
300	A	340	LYS	1	0.818	0.914	22.808	-12.436	-12.436	0.000	0.000	0.000	0.000
301	A	341	ASP	-1	-0.937	-0.965	22.243	12.999	12.999	0.000	0.000	0.000	0.000
302	A	342	SER	0	-0.019	-0.017	21.183	0.251	0.251	0.000	0.000	0.000	0.000
303	A	343	MET	0	-0.049	0.002	18.170	0.486	0.486	0.000	0.000	0.000	0.000
304	A	344	PRO	0	0.040	0.020	13.730	-0.568	-0.568	0.000	0.000	0.000	0.000
305	A	345	GLU	-1	-0.953	-0.978	16.013	16.221	16.221	0.000	0.000	0.000	0.000
306	A	346	GLU	-1	-0.913	-0.971	12.200	25.070	25.070	0.000	0.000	0.000	0.000
307	A	347	LEU	0	0.024	0.010	14.071	-0.731	-0.731	0.000	0.000	0.000	0.000
308	A	348	GLN	0	-0.066	-0.039	17.499	-1.743	-1.743	0.000	0.000	0.000	0.000
309	A	349	ALA	0	-0.055	-0.029	19.813	-0.977	-0.977	0.000	0.000	0.000	0.000
310	A	350	LEU	0	-0.030	-0.001	17.260	-0.522	-0.522	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.003	0.009	20.916	-0.323	-0.323	0.000	0.000	0.000	0.000
312	A	352	VAL	0	-0.064	-0.032	23.597	-0.259	-0.259	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLU)