FMO DATABASE

FMODB ID: KGQK3

Calculation Name: 4HYE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DNC2

Base Structure: X-ray

Registration Date: 2023-09-23

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2191130.542529
FMO2-HF: Nuclear repulsion	2111822.905785
FMO2-HF: Total energy	-79307.636744
FMO2-MP2: Total energy	-79536.446881

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:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-232.721	-224.661	14.581	-11.067	-11.572	-0.121

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.904

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	0.867	0.935	3.658	38.379	40.511	-0.008	-1.097	-1.026	0.001
4	A	3	VAL	0	-0.003	-0.012	6.855	2.064	2.064	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.026	0.025	9.466	1.537	1.537	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.001	0.001	13.224	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.020	-0.015	15.603	0.801	0.801	0.000	0.000	0.000	0.000
8	A	7	GLH	0	-0.014	-0.063	19.097	0.348	0.348	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.822	-0.913	21.653	-11.362	-11.362	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.006	0.017	24.966	0.267	0.267	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.027	-0.008	23.676	-0.634	-0.634	0.000	0.000	0.000	0.000
12	A	11	MET	0	0.036	0.038	22.827	-0.312	-0.312	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.023	0.007	20.987	-0.417	-0.417	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.818	0.897	18.909	12.832	12.832	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.877	-0.937	18.028	-15.618	-15.618	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.000	-0.002	17.836	-0.841	-0.841	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.009	-0.012	15.685	-0.530	-0.530	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.041	-0.013	13.417	-1.528	-1.528	0.000	0.000	0.000	0.000
19	A	18	GLN	0	0.007	0.023	12.941	-1.412	-1.412	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.031	-0.026	13.672	-0.868	-0.868	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.012	-0.014	9.752	-1.445	-1.445	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.032	-0.025	8.648	-2.873	-2.873	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.052	-0.023	8.880	-1.113	-1.113	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.042	-0.012	7.387	-1.232	-1.232	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.010	0.000	5.660	-1.772	-1.772	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.814	-0.920	1.841	-108.930	-107.963	11.286	-6.233	-6.020	-0.080
27	A	26	VAL	0	-0.059	-0.025	2.219	-18.060	-15.067	2.976	-3.104	-2.864	-0.042
28	A	27	GLU	-1	-0.892	-0.905	2.401	-37.167	-35.762	0.329	-0.535	-1.199	0.000
29	A	28	SER	0	0.011	-0.012	4.157	5.702	5.856	0.000	-0.039	-0.115	0.000
30	A	29	VAL	0	0.001	0.004	7.676	-1.392	-1.392	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.002	0.017	10.690	1.794	1.794	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.039	0.004	13.890	0.650	0.650	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.013	0.006	17.176	0.649	0.649	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.829	0.882	20.211	12.264	12.264	0.000	0.000	0.000	0.000
35	A	34	ASN	0	0.006	-0.010	23.399	0.419	0.419	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.110	0.046	22.891	-0.520	-0.520	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.016	-0.016	23.309	0.046	0.046	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.801	-0.882	21.679	-12.822	-12.822	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.040	0.005	19.073	-0.458	-0.458	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.012	0.008	19.415	-0.499	-0.499	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.027	-0.010	21.114	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.011	-0.021	17.057	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.005	-0.004	15.201	-0.618	-0.618	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.871	-0.923	17.553	-12.345	-12.345	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.755	0.879	18.765	13.576	13.576	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.909	-0.938	12.735	-19.058	-19.058	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.040	-0.005	10.414	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.004	-0.022	10.136	-1.004	-1.004	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.800	-0.883	5.483	-38.223	-38.168	-0.001	-0.002	-0.052	0.000
50	A	49	ILE	0	-0.017	-0.024	6.246	1.627	1.627	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.002	0.009	10.066	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.023	-0.021	11.432	0.568	0.568	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.007	-0.006	14.976	0.751	0.751	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.749	-0.829	18.646	-12.690	-12.690	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.005	-0.020	21.804	0.249	0.249	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.988	-1.002	24.286	-9.819	-9.819	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.022	0.010	21.684	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.025	0.015	26.883	0.276	0.276	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.034	-0.027	28.076	-0.322	-0.322	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.858	0.937	26.146	10.573	10.573	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.026	-0.005	26.180	-0.413	-0.413	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.036	0.007	22.324	-0.270	-0.270	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.016	-0.016	22.354	-0.378	-0.378	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.813	-0.876	24.686	-10.423	-10.423	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.024	0.000	19.923	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.022	-0.006	19.365	-0.323	-0.323	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.781	-0.880	21.344	-10.956	-10.956	0.000	0.000	0.000	0.000
68	A	67	TRP	0	0.003	0.024	19.916	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.019	-0.004	17.046	0.010	0.010	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.756	0.872	16.279	16.116	16.116	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.058	-0.052	21.895	0.131	0.131	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.907	-0.928	22.111	-11.050	-11.050	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.787	0.892	20.967	11.543	11.543	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.027	0.023	16.522	-0.290	-0.290	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.969	-0.982	13.378	-18.364	-18.364	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.046	-0.006	12.328	-0.998	-0.998	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.889	0.956	10.523	22.596	22.596	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.023	-0.024	12.925	-0.270	-0.270	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.003	0.000	12.776	0.613	0.613	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.016	0.010	15.755	0.222	0.222	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.012	-0.001	17.730	0.080	0.080	0.000	0.000	0.000	0.000
82	A	81	THR	0	0.051	0.020	20.445	0.665	0.665	0.000	0.000	0.000	0.000
83	A	82	THR	0	0.034	0.015	24.202	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	83	PHE	0	0.073	0.013	27.037	0.092	0.092	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.778	0.901	29.966	9.345	9.345	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.872	0.929	28.324	10.601	10.601	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.028	0.013	27.992	-0.285	-0.285	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.010	-0.005	28.770	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.006	0.007	27.912	0.249	0.249	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.016	0.015	23.860	-0.236	-0.236	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.788	-0.891	26.701	-9.747	-9.747	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.785	0.856	27.775	10.329	10.329	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.028	0.008	23.098	-0.206	-0.206	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.026	-0.016	23.665	-0.484	-0.484	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.791	0.886	25.278	9.328	9.328	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.017	0.036	24.112	0.120	0.120	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.013	-0.001	21.976	-0.509	-0.509	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.041	-0.002	18.726	-0.866	-0.866	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.765	-0.886	15.072	-18.424	-18.424	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.003	-0.008	15.794	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.023	-0.002	17.627	0.136	0.136	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.025	0.000	17.110	0.379	0.379	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.021	0.009	20.433	0.348	0.348	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.778	0.869	20.451	12.074	12.074	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.999	-0.978	21.014	-13.606	-13.606	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.856	0.904	15.966	17.585	17.585	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.011	-0.025	17.545	-0.490	-0.490	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.034	0.005	11.974	-0.472	-0.472	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.013	0.007	12.807	-1.702	-1.702	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.802	-0.875	12.895	-18.061	-18.061	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.042	-0.012	12.596	-0.509	-0.509	0.000	0.000	0.000	0.000
112	A	111	MET	0	0.037	0.006	6.015	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	112	GLN	0	-0.029	0.004	9.053	-2.658	-2.658	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.043	-0.001	11.304	0.049	0.049	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.048	-0.036	7.625	0.262	0.262	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.035	-0.012	3.459	1.150	1.393	0.000	-0.051	-0.192	0.000
117	A	116	THR	0	0.020	0.021	8.036	1.349	1.349	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.032	-0.021	10.362	0.973	0.973	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.002	-0.001	4.704	0.794	0.905	-0.001	-0.006	-0.104	0.000
120	A	119	GLU	-1	-0.889	-0.904	8.780	-25.966	-25.966	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.054	-0.031	10.768	1.973	1.973	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.751	0.865	11.992	24.378	24.378	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.870	0.941	15.126	14.722	14.722	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.784	-0.877	15.355	-18.935	-18.935	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.019	-0.016	18.177	0.087	0.087	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.008	-0.022	21.374	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.024	0.011	21.799	0.567	0.567	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.769	-0.877	23.679	-12.703	-12.703	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.037	-0.026	23.521	0.563	0.563	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.060	-0.024	25.170	0.517	0.517	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.895	-0.938	28.353	-9.555	-9.555	0.000	0.000	0.000	0.000
132	A	131	MET	0	0.008	0.017	30.446	0.544	0.544	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.095	-0.063	29.695	0.405	0.405	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.050	-0.019	32.485	0.260	0.260	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.022	-0.007	34.387	0.325	0.325	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.887	0.958	33.507	9.416	9.416	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.018	0.020	37.705	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.029	-0.014	40.047	-0.152	-0.152	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.010	0.017	39.996	0.180	0.180	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.024	-0.010	42.113	0.178	0.178	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.023	-0.021	45.141	0.091	0.091	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.902	-0.958	48.294	-6.176	-6.176	0.000	0.000	0.000	0.000
143	A	142	GLN	0	0.017	-0.004	50.127	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.791	-0.850	46.838	-6.710	-6.710	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.039	0.020	44.748	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.023	-0.005	46.877	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.025	0.002	48.053	0.007	0.007	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.005	-0.010	42.206	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.923	0.970	44.823	6.771	6.771	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.012	-0.003	46.273	0.005	0.005	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.055	-0.033	43.584	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.004	0.001	42.550	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.859	0.931	43.671	6.152	6.152	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.006	0.003	45.883	0.115	0.115	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.066	-0.002	47.000	0.090	0.090	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.008	-0.045	49.292	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.055	0.002	50.443	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	157	GLN	0	0.006	0.001	52.840	0.012	0.012	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.748	-0.825	53.393	-5.874	-5.874	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.023	-0.012	49.479	0.034	0.034	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.054	-0.031	54.028	0.045	0.045	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.836	-0.919	56.883	-5.228	-5.228	0.000	0.000	0.000	0.000
163	A	162	GLN	0	-0.023	-0.005	54.696	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.022	-0.013	53.046	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	TYR	0	-0.038	0.002	57.486	0.081	0.081	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.009	0.007	56.185	0.036	0.036	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.032	0.027	59.817	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.069	0.005	56.290	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.014	-0.002	55.882	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.007	-0.003	55.853	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.015	0.031	51.947	-0.124	-0.124	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.882	0.931	51.464	5.754	5.754	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.036	0.027	50.761	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	173	TYR	0	0.022	0.010	50.361	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.011	-0.008	46.094	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.007	-0.006	46.094	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.008	-0.011	46.012	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.019	-0.006	43.097	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.016	-0.020	41.690	-0.160	-0.160	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.026	0.003	40.951	-0.259	-0.259	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.789	0.871	41.140	6.718	6.718	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.057	-0.022	38.119	-0.140	-0.140	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.902	-0.934	34.799	-9.197	-9.197	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.023	-0.011	36.365	-0.246	-0.246	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.017	0.011	37.347	0.181	0.181	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.016	-0.021	37.612	0.288	0.288	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.927	0.938	40.482	6.610	6.610	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.028	0.008	38.390	0.068	0.068	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.776	-0.871	33.816	-9.140	-9.140	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.021	0.015	37.014	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.015	0.003	39.171	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	191	ASN	0	-0.011	-0.008	34.736	0.071	0.071	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.055	0.035	33.627	-0.102	-0.102	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.032	0.022	35.417	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.826	0.902	34.156	8.912	8.912	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.835	-0.918	32.041	-9.593	-9.593	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.068	-0.027	33.645	-0.252	-0.252	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.008	0.024	34.908	0.007	0.007	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.023	-0.024	37.028	0.198	0.198	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.029	-0.008	40.419	0.384	0.384	0.000	0.000	0.000	0.000

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