FMO DATABASE

FMODB ID: 7217K

Calculation Name: 3HRX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HRX

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLK3

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3101431.25801
FMO2-HF: Nuclear repulsion	3006618.370867
FMO2-HF: Total energy	-94812.887143
FMO2-MP2: Total energy	-95095.255023

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:1:MET)

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

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.
-17.425	-12.373	18.812	-6.392	-17.471	-0.029

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.011

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	3	LEU	0	-0.020	0.005	3.882	0.237	1.900	-0.013	-0.759	-0.891	0.001
4	A	4	LYS	1	0.844	0.886	5.830	-1.292	-1.292	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.881	-0.916	9.358	0.461	0.461	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.783	0.872	12.612	-0.446	-0.446	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.012	-0.008	16.331	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.852	-0.914	19.324	0.204	0.204	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.043	0.031	21.640	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.034	-0.013	17.268	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.005	0.010	12.561	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.010	-0.002	12.361	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.004	-0.004	9.300	0.111	0.111	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.031	-0.028	7.628	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.013	0.016	5.522	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.014	-0.025	2.852	-0.557	0.559	0.064	-0.355	-0.826	0.000
17	A	17	ARG	1	0.841	0.906	2.667	-4.992	-3.902	5.696	-2.083	-4.702	-0.001
18	A	18	PRO	0	0.083	0.057	5.256	-0.392	-0.346	-0.001	-0.019	-0.025	0.000
19	A	19	GLU	-1	-0.836	-0.915	6.895	0.491	0.491	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.828	0.888	6.630	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.024	-0.012	9.172	0.106	0.106	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.001	-0.016	6.918	0.148	0.148	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.010	0.025	7.917	0.090	0.090	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	-0.005	6.293	0.993	1.101	-0.001	-0.002	-0.104	0.000
25	A	25	THR	0	0.036	0.023	2.860	0.129	0.684	0.061	-0.165	-0.451	0.000
26	A	26	GLY	0	0.001	-0.038	5.838	0.366	0.366	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.922	-0.967	2.258	-11.122	-9.862	5.308	-2.280	-4.288	-0.025
28	A	28	LEU	0	0.006	-0.004	2.171	-2.571	-2.084	7.418	-2.622	-5.283	-0.003
29	A	29	LEU	0	-0.019	-0.004	3.229	0.518	-1.330	0.064	2.067	-0.284	0.000
30	A	30	ASP	-1	-0.776	-0.867	6.204	-0.628	-0.628	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.004	0.004	2.877	-0.356	0.219	0.216	-0.174	-0.617	-0.001
32	A	32	LEU	0	0.018	0.010	4.927	0.381	0.381	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.017	0.001	6.458	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.019	-0.010	7.891	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.032	-0.014	7.525	0.058	0.058	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.023	0.006	9.522	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.795	0.881	12.173	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.799	-0.867	11.842	0.567	0.567	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.040	0.000	13.707	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.817	-0.901	15.453	0.161	0.161	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.814	-0.898	17.490	0.092	0.092	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.817	-0.885	17.491	0.252	0.252	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.918	0.932	19.410	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.946	-0.964	20.163	0.251	0.251	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.062	-0.017	16.920	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.858	0.937	20.258	-0.166	-0.166	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.008	0.002	20.875	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.008	0.003	14.223	0.025	0.025	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.007	0.007	15.488	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.020	0.001	9.590	0.052	0.052	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.004	-0.024	11.600	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.001	0.007	9.334	0.110	0.110	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.030	0.016	7.416	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.029	-0.013	9.431	0.045	0.045	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.867	0.908	11.787	-0.334	-0.334	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.000	-0.003	12.618	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.002	0.045	11.912	0.081	0.081	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.017	-0.030	9.302	0.091	0.091	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.008	-0.001	11.280	-0.153	-0.153	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.035	0.037	11.602	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.016	0.007	9.540	0.225	0.225	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.726	-0.815	7.422	0.071	0.071	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.033	0.013	9.815	-0.159	-0.159	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.061	-0.059	9.638	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.755	-0.858	7.270	-0.493	-0.493	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.043	-0.008	10.178	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.010	13.906	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.925	-0.959	15.330	-0.219	-0.219	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.852	0.922	12.189	0.366	0.366	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.864	0.909	18.225	0.138	0.138	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.007	0.006	18.328	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.836	-0.915	17.333	-0.141	-0.141	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.016	-0.001	15.920	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.912	-0.940	17.574	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	0.016	17.828	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.090	-0.052	10.696	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.008	-0.005	13.342	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.966	1.004	13.570	0.277	0.277	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.806	0.899	8.879	0.727	0.727	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.061	-0.005	10.759	0.118	0.118	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.019	0.003	12.910	0.047	0.047	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.834	0.923	9.921	0.206	0.206	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.014	-0.002	9.120	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.011	-0.004	12.405	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.930	-0.958	15.479	0.084	0.084	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.015	-0.003	13.953	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.021	12.488	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.083	-0.048	16.084	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.019	0.006	19.144	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.048	-0.002	15.557	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.886	-0.913	19.541	0.099	0.099	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.772	0.873	19.376	-0.211	-0.211	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.038	0.002	20.884	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.020	-0.013	14.792	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.012	0.006	18.742	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.017	-0.007	15.217	0.037	0.037	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.027	0.015	16.198	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.006	-0.005	15.966	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.023	-0.017	12.807	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.025	0.007	16.850	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.042	-0.016	15.746	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.056	0.030	15.086	0.081	0.081	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.010	-0.012	15.069	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.043	0.032	14.944	0.072	0.072	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.012	0.002	13.099	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.030	0.013	12.499	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.038	-0.007	13.359	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.014	-0.025	15.885	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.006	-0.004	9.931	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.024	0.000	14.112	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.034	-0.032	15.923	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.011	-0.006	16.033	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.002	0.021	18.025	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.780	-0.873	18.724	0.188	0.188	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.049	-0.024	21.716	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.817	0.906	19.957	-0.192	-0.192	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.011	0.010	20.671	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.001	-0.001	20.385	0.029	0.029	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.046	0.031	20.515	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.007	-0.002	22.210	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.012	-0.005	23.622	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.061	-0.014	20.156	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.032	20.273	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.050	0.025	19.619	0.039	0.039	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.047	-0.037	19.988	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.046	-0.015	19.726	0.029	0.029	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.011	0.013	18.830	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.014	-0.011	17.281	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.067	0.039	21.344	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.832	0.912	22.537	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.041	-0.016	18.293	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.000	0.008	22.564	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.036	-0.003	18.538	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.025	0.002	22.610	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.033	-0.024	21.439	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.771	-0.868	16.720	0.223	0.223	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.003	-0.044	14.951	0.033	0.033	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.061	0.036	16.830	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.009	0.006	19.691	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.006	-0.014	21.256	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.027	0.001	23.176	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.042	0.021	19.862	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.026	0.021	24.037	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.031	-0.038	25.613	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.802	0.911	26.967	-0.108	-0.108	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.030	-0.004	23.025	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.003	0.007	27.001	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.036	0.033	29.771	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.002	-0.017	31.665	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.040	0.024	32.700	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.876	0.917	30.694	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.031	0.017	28.449	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.013	-0.018	28.941	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.800	-0.875	30.867	0.098	0.098	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.019	-0.007	25.918	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.036	-0.009	24.399	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.025	-0.008	27.028	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.011	0.006	29.425	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.038	0.004	23.795	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.042	0.034	25.688	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.874	0.930	22.061	-0.177	-0.177	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.017	0.026	24.972	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.012	-0.054	24.398	0.022	0.022	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.025	-0.004	23.959	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.927	-0.951	25.423	0.115	0.115	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.798	-0.876	28.394	0.128	0.128	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.018	-0.019	24.376	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.032	-0.009	26.492	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.027	-0.013	28.409	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.036	-0.020	28.632	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.056	0.047	28.214	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.042	-0.021	23.357	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.059	-0.021	21.853	0.023	0.023	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.077	0.039	24.281	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.823	0.871	25.622	-0.174	-0.174	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.008	0.005	25.239	0.016	0.016	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.004	0.017	23.609	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.025	0.003	24.921	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.027	0.011	21.035	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.843	-0.921	20.687	0.174	0.174	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.918	0.946	21.995	-0.140	-0.140	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.044	-0.001	18.145	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.030	-0.004	14.174	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.945	-0.953	18.760	0.175	0.175	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.800	-0.886	21.947	0.159	0.159	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.026	-0.013	19.348	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.014	-0.005	18.005	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.037	-0.023	20.587	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.045	0.024	23.614	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.003	-0.012	20.193	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.846	0.894	20.892	-0.236	-0.236	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.919	-0.944	24.009	0.147	0.147	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.037	-0.023	23.319	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.015	-0.002	23.059	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.019	-0.005	25.001	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.032	0.018	27.956	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.049	-0.016	28.996	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.044	0.014	24.355	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.834	0.891	26.080	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.032	0.020	29.063	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.005	0.014	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.035	0.033	25.274	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.022	-0.012	26.276	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.020	-0.026	28.868	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.832	0.905	19.967	-0.202	-0.202	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.832	0.909	26.316	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.008	0.003	27.681	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.015	-0.013	27.697	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.025	-0.002	23.552	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.803	-0.897	26.923	0.069	0.069	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.016	-0.006	29.870	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.024	-0.018	29.468	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.850	0.934	30.946	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.055	-0.006	33.747	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.006	-0.032	36.440	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.052	0.008	39.526	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.011	-0.001	41.542	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.790	-0.862	37.385	0.044	0.044	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.002	0.011	36.911	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.037	0.017	37.958	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.021	-0.004	39.957	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.016	-0.006	32.219	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.895	-0.962	36.054	0.068	0.068	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.028	-0.009	37.399	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.019	-0.012	35.281	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.017	-0.003	31.480	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.036	0.010	34.917	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.003	0.004	37.418	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.046	-0.015	32.700	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.043	0.019	34.594	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.007	0.001	35.572	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.077	-0.043	37.793	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.060	-0.028	33.166	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	GLN	0	0.062	0.015	34.761	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.805	-0.887	31.682	0.107	0.107	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.046	0.033	35.144	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.837	-0.896	37.803	0.059	0.059	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.751	-0.855	37.386	0.075	0.075	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.017	0.015	38.539	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.035	-0.021	39.285	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.760	0.876	41.996	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.023	0.018	40.745	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.028	0.025	42.709	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.910	0.953	44.228	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.812	-0.913	45.379	0.059	0.059	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.778	0.893	46.158	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.739	0.842	40.455	-0.072	-0.072	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.045	0.009	37.701	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.003	0.010	36.063	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.931	0.954	34.264	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.008	0.003	31.922	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.039	-0.027	30.409	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.022	0.026	27.972	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.835	0.888	28.657	-0.100	-0.100	0.000	0.000	0.000	0.000

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