FMO DATABASE

FMODB ID: 534GZ

Calculation Name: 3GKU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: B

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2023-06-19

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1904380.350179
FMO2-HF: Nuclear repulsion	1826444.304218
FMO2-HF: Total energy	-77936.045961
FMO2-MP2: Total energy	-78163.39932

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(B:2:ASP)

Summations of interaction energy for fragment #1(B:2:ASP)

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.
-147.047	-157.206	38.906	-16.212	-12.535	0.166

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.775 / q_NPA : -0.848

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	B	4	VAL	0	0.026	0.014	3.706	5.614	8.288	0.032	-1.396	-1.310	0.004
4	B	5	THR	0	0.019	0.006	6.418	-0.927	-0.927	0.000	0.000	0.000	0.000
5	B	6	VAL	0	-0.015	-0.001	8.956	-2.064	-2.064	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.036	-0.034	12.640	0.037	0.037	0.000	0.000	0.000	0.000
7	B	8	ALA	0	-0.013	0.000	15.905	-0.592	-0.592	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.808	0.892	19.369	-13.082	-13.082	0.000	0.000	0.000	0.000
9	B	10	THR	0	-0.020	-0.028	20.448	-0.323	-0.323	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.039	0.024	15.816	0.650	0.650	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.797	-0.888	17.095	16.329	16.329	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.778	-0.879	19.418	14.019	14.019	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.001	-0.001	15.298	0.167	0.167	0.000	0.000	0.000	0.000
14	B	15	VAL	0	0.018	-0.005	14.545	1.111	1.111	0.000	0.000	0.000	0.000
15	B	16	THR	0	-0.070	-0.046	16.033	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	17	LYS	1	0.778	0.885	16.621	-18.039	-18.039	0.000	0.000	0.000	0.000
17	B	18	ALA	0	0.074	0.025	12.197	-0.217	-0.217	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.014	0.008	13.968	0.553	0.553	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.023	0.017	15.620	-0.458	-0.458	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.801	-0.882	14.769	18.702	18.702	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.038	-0.012	9.577	0.194	0.194	0.000	0.000	0.000	0.000
22	B	23	GLN	0	-0.035	-0.017	13.504	-0.605	-0.605	0.000	0.000	0.000	0.000
23	B	24	THR	0	-0.051	-0.026	12.762	-0.216	-0.216	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.009	-0.015	15.886	-0.779	-0.779	0.000	0.000	0.000	0.000
25	B	26	SER	0	0.021	-0.007	15.723	0.973	0.973	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.877	-0.913	15.843	16.757	16.757	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.863	0.927	12.407	-20.410	-20.410	0.000	0.000	0.000	0.000
28	B	29	LEU	0	-0.027	-0.007	10.926	1.970	1.970	0.000	0.000	0.000	0.000
29	B	30	THR	0	-0.023	-0.009	7.828	-0.997	-0.997	0.000	0.000	0.000	0.000
30	B	31	TYR	0	-0.007	-0.022	9.076	2.411	2.411	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.898	-0.945	6.370	39.704	39.704	0.000	0.000	0.000	0.000
32	B	33	ILE	0	-0.021	-0.014	9.808	-0.340	-0.340	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.040	-0.025	9.962	-1.828	-1.828	0.000	0.000	0.000	0.000
34	B	47	LYS	1	0.980	0.975	23.854	-12.894	-12.894	0.000	0.000	0.000	0.000
35	B	48	PRO	0	-0.028	-0.002	18.673	-0.076	-0.076	0.000	0.000	0.000	0.000
36	B	49	ALA	0	0.053	0.022	17.987	-0.271	-0.271	0.000	0.000	0.000	0.000
37	B	50	ILE	0	-0.003	-0.001	11.898	0.073	0.073	0.000	0.000	0.000	0.000
38	B	51	ILE	0	0.007	0.027	11.364	-0.496	-0.496	0.000	0.000	0.000	0.000
39	B	52	ARG	1	0.809	0.864	1.728	-128.766	-137.521	28.442	-11.539	-8.148	0.132
40	B	53	ALA	0	0.056	0.015	7.583	-3.045	-3.045	0.000	0.000	0.000	0.000
41	B	54	LYS	1	0.886	0.936	2.046	-67.386	-71.464	10.432	-3.277	-3.077	0.030
42	B	55	ARG	1	0.888	0.953	7.249	-24.274	-24.274	0.000	0.000	0.000	0.000
43	B	56	LYS	1	0.940	0.969	8.000	-22.464	-22.464	0.000	0.000	0.000	0.000
44	B	57	GLU	-1	-0.802	-0.891	8.988	21.033	21.033	0.000	0.000	0.000	0.000
45	B	58	THR	0	-0.070	-0.048	10.243	-1.034	-1.034	0.000	0.000	0.000	0.000
46	B	59	LEU	0	0.025	0.021	13.855	0.186	0.186	0.000	0.000	0.000	0.000
47	B	60	GLN	0	0.071	0.022	16.861	-0.114	-0.114	0.000	0.000	0.000	0.000
48	B	61	ASP	-1	-0.779	-0.870	11.853	20.197	20.197	0.000	0.000	0.000	0.000
49	B	62	LYS	1	0.843	0.913	12.378	-20.003	-20.003	0.000	0.000	0.000	0.000
50	B	63	ALA	0	-0.017	-0.012	15.079	-0.560	-0.560	0.000	0.000	0.000	0.000
51	B	64	ILE	0	-0.016	-0.012	16.103	-0.618	-0.618	0.000	0.000	0.000	0.000
52	B	65	GLU	-1	-0.840	-0.902	13.186	17.394	17.394	0.000	0.000	0.000	0.000
53	B	66	PHE	0	-0.009	-0.013	15.614	-0.716	-0.716	0.000	0.000	0.000	0.000
54	B	67	LEU	0	-0.013	-0.020	18.435	-0.609	-0.609	0.000	0.000	0.000	0.000
55	B	68	GLU	-1	-0.913	-0.958	16.956	14.457	14.457	0.000	0.000	0.000	0.000
56	B	69	GLN	0	-0.049	-0.027	15.403	-0.887	-0.887	0.000	0.000	0.000	0.000
57	B	70	VAL	0	-0.050	-0.029	19.130	-0.559	-0.559	0.000	0.000	0.000	0.000
58	B	71	PHE	0	-0.024	-0.038	22.596	-0.655	-0.655	0.000	0.000	0.000	0.000
59	B	72	ASP	-1	-0.882	-0.925	20.831	12.408	12.408	0.000	0.000	0.000	0.000
60	B	73	ALA	0	0.011	0.011	22.836	-0.440	-0.440	0.000	0.000	0.000	0.000
61	B	74	MET	0	-0.156	-0.089	24.586	-0.474	-0.474	0.000	0.000	0.000	0.000
62	B	75	ASN	0	-0.107	-0.045	26.277	-0.472	-0.472	0.000	0.000	0.000	0.000
63	B	76	MET	0	-0.069	-0.025	26.323	-0.387	-0.387	0.000	0.000	0.000	0.000
64	B	77	ALA	0	0.019	0.008	24.720	0.465	0.465	0.000	0.000	0.000	0.000
65	B	78	VAL	0	-0.059	-0.042	24.466	-0.420	-0.420	0.000	0.000	0.000	0.000
66	B	79	ASP	-1	-0.877	-0.936	23.452	11.443	11.443	0.000	0.000	0.000	0.000
67	B	80	ILE	0	-0.034	-0.021	20.537	-0.433	-0.433	0.000	0.000	0.000	0.000
68	B	81	SER	0	-0.066	-0.037	21.596	0.252	0.252	0.000	0.000	0.000	0.000
69	B	82	VAL	0	0.004	-0.024	19.614	-0.232	-0.232	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.892	-0.929	22.084	11.175	11.175	0.000	0.000	0.000	0.000
71	B	84	TYR	0	-0.034	-0.070	20.638	0.024	0.024	0.000	0.000	0.000	0.000
72	B	85	ASN	0	0.054	0.060	23.557	0.358	0.358	0.000	0.000	0.000	0.000
73	B	86	GLU	-1	-0.767	-0.876	20.581	13.541	13.541	0.000	0.000	0.000	0.000
74	B	87	THR	0	-0.048	-0.033	24.249	-0.050	-0.050	0.000	0.000	0.000	0.000
75	B	88	GLU	-1	-0.879	-0.922	27.679	8.969	8.969	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.811	0.913	23.077	-12.664	-12.664	0.000	0.000	0.000	0.000
77	B	90	GLU	-1	-0.787	-0.865	26.578	9.394	9.394	0.000	0.000	0.000	0.000
78	B	91	MET	0	-0.034	-0.010	20.088	0.338	0.338	0.000	0.000	0.000	0.000
79	B	92	ASN	0	-0.059	-0.034	25.343	-0.626	-0.626	0.000	0.000	0.000	0.000
80	B	93	VAL	0	0.012	0.005	23.336	0.266	0.266	0.000	0.000	0.000	0.000
81	B	94	ASN	0	-0.032	-0.033	25.640	-0.565	-0.565	0.000	0.000	0.000	0.000
82	B	95	LEU	0	0.018	0.035	25.756	0.360	0.360	0.000	0.000	0.000	0.000
83	B	96	LYS	1	0.825	0.893	27.093	-10.241	-10.241	0.000	0.000	0.000	0.000
84	B	97	GLY	0	0.149	0.079	28.018	0.289	0.289	0.000	0.000	0.000	0.000
85	B	98	ASP	-1	-0.923	-0.974	30.105	8.583	8.583	0.000	0.000	0.000	0.000
86	B	99	ASP	-1	-0.776	-0.880	29.369	9.322	9.322	0.000	0.000	0.000	0.000
87	B	100	MET	0	-0.015	0.001	28.974	-0.147	-0.147	0.000	0.000	0.000	0.000
88	B	101	GLY	0	-0.040	-0.020	32.770	-0.259	-0.259	0.000	0.000	0.000	0.000
89	B	102	ILE	0	0.023	0.020	33.506	-0.332	-0.332	0.000	0.000	0.000	0.000
90	B	103	LEU	0	0.011	-0.001	30.930	-0.180	-0.180	0.000	0.000	0.000	0.000
91	B	104	ILE	0	-0.005	0.011	35.566	-0.141	-0.141	0.000	0.000	0.000	0.000
92	B	105	GLY	0	-0.016	-0.016	38.835	-0.066	-0.066	0.000	0.000	0.000	0.000
93	B	106	LYS	1	0.865	0.922	35.882	-8.072	-8.072	0.000	0.000	0.000	0.000
94	B	107	ARG	1	0.930	0.971	34.879	-7.683	-7.683	0.000	0.000	0.000	0.000
95	B	108	GLY	0	0.063	0.041	34.714	0.201	0.201	0.000	0.000	0.000	0.000
96	B	109	GLN	0	0.053	0.025	35.306	0.255	0.255	0.000	0.000	0.000	0.000
97	B	110	THR	0	-0.011	0.001	31.995	0.117	0.117	0.000	0.000	0.000	0.000
98	B	111	LEU	0	0.017	0.020	30.306	0.274	0.274	0.000	0.000	0.000	0.000
99	B	112	ASP	-1	-0.809	-0.901	30.584	8.728	8.728	0.000	0.000	0.000	0.000
100	B	113	SER	0	-0.055	-0.038	31.310	0.105	0.105	0.000	0.000	0.000	0.000
101	B	114	LEU	0	0.023	0.012	25.778	0.214	0.214	0.000	0.000	0.000	0.000
102	B	115	GLN	0	0.021	0.024	26.456	0.444	0.444	0.000	0.000	0.000	0.000
103	B	116	TYR	0	-0.025	-0.012	27.476	0.296	0.296	0.000	0.000	0.000	0.000
104	B	117	LEU	0	0.003	0.000	25.108	0.247	0.247	0.000	0.000	0.000	0.000
105	B	118	VAL	0	0.050	0.025	21.190	0.410	0.410	0.000	0.000	0.000	0.000
106	B	119	SER	0	0.007	0.007	22.644	0.531	0.531	0.000	0.000	0.000	0.000
107	B	120	LEU	0	-0.014	-0.003	24.362	0.272	0.272	0.000	0.000	0.000	0.000
108	B	121	VAL	0	-0.023	-0.012	18.534	0.314	0.314	0.000	0.000	0.000	0.000
109	B	122	VAL	0	0.013	0.004	19.432	0.658	0.658	0.000	0.000	0.000	0.000
110	B	123	ASN	0	-0.023	-0.022	20.443	0.329	0.329	0.000	0.000	0.000	0.000
111	B	124	LYS	1	0.884	0.951	20.492	-13.333	-13.333	0.000	0.000	0.000	0.000
112	B	125	SER	0	-0.070	-0.032	16.481	0.802	0.802	0.000	0.000	0.000	0.000
113	B	126	SER	0	-0.007	-0.017	17.878	0.844	0.844	0.000	0.000	0.000	0.000
114	B	127	SER	0	-0.027	-0.022	20.585	-0.066	-0.066	0.000	0.000	0.000	0.000
115	B	128	ASP	-1	-0.875	-0.919	23.104	12.063	12.063	0.000	0.000	0.000	0.000
116	B	129	TYR	0	-0.034	-0.014	24.456	0.211	0.211	0.000	0.000	0.000	0.000
117	B	130	ILE	0	0.041	0.028	21.933	-0.153	-0.153	0.000	0.000	0.000	0.000
118	B	131	ARG	1	0.747	0.862	25.442	-9.650	-9.650	0.000	0.000	0.000	0.000
119	B	132	VAL	0	-0.008	-0.007	23.591	-0.073	-0.073	0.000	0.000	0.000	0.000
120	B	133	LYS	1	0.754	0.862	26.772	-9.911	-9.911	0.000	0.000	0.000	0.000
121	B	134	LEU	0	0.005	0.011	25.906	0.282	0.282	0.000	0.000	0.000	0.000
122	B	135	ASP	-1	-0.835	-0.924	28.930	8.170	8.170	0.000	0.000	0.000	0.000
123	B	136	THR	0	0.026	0.016	29.880	0.240	0.240	0.000	0.000	0.000	0.000
124	B	137	GLU	-1	-0.786	-0.878	31.570	8.907	8.907	0.000	0.000	0.000	0.000
125	B	138	ASN	0	0.026	0.013	33.564	-0.226	-0.226	0.000	0.000	0.000	0.000
126	B	139	TYR	0	-0.022	-0.012	35.374	-0.339	-0.339	0.000	0.000	0.000	0.000
127	B	140	ARG	1	0.801	0.868	32.479	-8.952	-8.952	0.000	0.000	0.000	0.000
128	B	141	GLU	-1	-0.829	-0.901	37.430	6.996	6.996	0.000	0.000	0.000	0.000
129	B	142	ARG	1	0.897	0.952	36.878	-7.912	-7.912	0.000	0.000	0.000	0.000
130	B	143	ARG	1	0.813	0.905	40.516	-6.980	-6.980	0.000	0.000	0.000	0.000
131	B	144	LYS	1	0.835	0.914	41.974	-7.091	-7.091	0.000	0.000	0.000	0.000
132	B	145	GLU	-1	-0.873	-0.935	43.781	6.525	6.525	0.000	0.000	0.000	0.000
133	B	146	THR	0	-0.010	-0.017	44.794	-0.195	-0.195	0.000	0.000	0.000	0.000
134	B	147	LEU	0	-0.014	-0.010	44.645	-0.188	-0.188	0.000	0.000	0.000	0.000
135	B	148	GLU	-1	-0.873	-0.954	46.716	6.241	6.241	0.000	0.000	0.000	0.000
136	B	149	THR	0	-0.068	-0.035	49.679	-0.188	-0.188	0.000	0.000	0.000	0.000
137	B	150	LEU	0	-0.033	-0.015	49.887	-0.164	-0.164	0.000	0.000	0.000	0.000
138	B	151	ALA	0	0.015	0.004	51.820	-0.138	-0.138	0.000	0.000	0.000	0.000
139	B	152	LYS	1	0.948	0.980	51.672	-6.004	-6.004	0.000	0.000	0.000	0.000
140	B	153	ASN	0	0.008	0.005	55.123	-0.174	-0.174	0.000	0.000	0.000	0.000
141	B	154	ILE	0	-0.032	-0.015	55.548	-0.140	-0.140	0.000	0.000	0.000	0.000
142	B	155	ALA	0	0.046	0.035	57.847	-0.108	-0.108	0.000	0.000	0.000	0.000
143	B	156	TYR	0	0.076	0.032	59.728	-0.155	-0.155	0.000	0.000	0.000	0.000
144	B	157	LYS	1	1.021	1.004	59.894	-5.216	-5.216	0.000	0.000	0.000	0.000
145	B	158	VAL	0	-0.034	0.009	60.646	-0.103	-0.103	0.000	0.000	0.000	0.000
146	B	159	LYS	1	0.851	0.929	63.464	-4.862	-4.862	0.000	0.000	0.000	0.000
147	B	160	ARG	1	0.871	0.937	65.683	-4.602	-4.602	0.000	0.000	0.000	0.000
148	B	161	THR	0	-0.039	-0.041	65.496	-0.066	-0.066	0.000	0.000	0.000	0.000
149	B	162	LYS	1	0.918	0.968	68.032	-4.412	-4.412	0.000	0.000	0.000	0.000
150	B	163	ARG	1	1.004	1.016	65.649	-4.666	-4.666	0.000	0.000	0.000	0.000
151	B	164	SER	0	-0.035	-0.048	61.545	0.029	0.029	0.000	0.000	0.000	0.000
152	B	165	VAL	0	-0.022	-0.010	58.113	-0.058	-0.058	0.000	0.000	0.000	0.000
153	B	166	SER	0	0.019	0.012	55.987	0.052	0.052	0.000	0.000	0.000	0.000
154	B	167	LEU	0	-0.032	-0.017	51.922	-0.042	-0.042	0.000	0.000	0.000	0.000
155	B	168	GLU	-1	-0.823	-0.915	47.809	6.246	6.246	0.000	0.000	0.000	0.000
156	B	169	PRO	0	-0.039	-0.016	47.928	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	170	MET	0	0.000	0.015	45.196	0.070	0.070	0.000	0.000	0.000	0.000
158	B	171	ASN	0	0.040	0.022	40.124	-0.040	-0.040	0.000	0.000	0.000	0.000
159	B	172	PRO	0	0.028	-0.001	41.633	-0.108	-0.108	0.000	0.000	0.000	0.000
160	B	173	TYR	0	0.011	0.002	36.111	-0.180	-0.180	0.000	0.000	0.000	0.000
161	B	174	GLU	-1	-0.766	-0.867	41.957	6.978	6.978	0.000	0.000	0.000	0.000
162	B	175	ARG	1	0.804	0.859	44.123	-6.698	-6.698	0.000	0.000	0.000	0.000
163	B	176	ARG	1	0.966	0.988	41.688	-7.133	-7.133	0.000	0.000	0.000	0.000
164	B	177	ILE	0	0.031	0.031	42.330	-0.078	-0.078	0.000	0.000	0.000	0.000
165	B	178	ILE	0	-0.007	0.000	46.618	-0.135	-0.135	0.000	0.000	0.000	0.000
166	B	179	HIS	0	-0.030	-0.023	49.277	-0.056	-0.056	0.000	0.000	0.000	0.000
167	B	180	ALA	0	0.033	0.012	48.194	-0.104	-0.104	0.000	0.000	0.000	0.000
168	B	181	ALA	0	-0.019	-0.005	50.204	-0.095	-0.095	0.000	0.000	0.000	0.000
169	B	182	LEU	0	-0.073	-0.041	51.861	-0.115	-0.115	0.000	0.000	0.000	0.000
170	B	183	GLN	0	-0.022	0.008	51.354	-0.026	-0.026	0.000	0.000	0.000	0.000
171	B	184	ASN	0	0.038	0.014	54.814	-0.017	-0.017	0.000	0.000	0.000	0.000
172	B	185	ASP	-1	-0.791	-0.871	57.222	5.035	5.035	0.000	0.000	0.000	0.000
173	B	186	LYS	1	0.854	0.899	59.451	-5.131	-5.131	0.000	0.000	0.000	0.000
174	B	187	TYR	0	-0.075	-0.044	60.319	-0.124	-0.124	0.000	0.000	0.000	0.000
175	B	188	VAL	0	-0.058	-0.023	59.417	-0.064	-0.064	0.000	0.000	0.000	0.000
176	B	189	VAL	0	0.032	0.034	59.394	0.040	0.040	0.000	0.000	0.000	0.000
177	B	190	THR	0	0.012	0.001	54.438	0.040	0.040	0.000	0.000	0.000	0.000
178	B	191	ARG	1	0.899	0.937	55.562	-5.228	-5.228	0.000	0.000	0.000	0.000
179	B	192	SER	0	0.025	-0.021	50.420	0.060	0.060	0.000	0.000	0.000	0.000
180	B	193	ASP	-1	-0.848	-0.902	52.759	5.364	5.364	0.000	0.000	0.000	0.000
181	B	194	GLY	0	-0.019	-0.006	52.549	0.086	0.086	0.000	0.000	0.000	0.000
182	B	195	GLU	-1	-0.789	-0.894	50.116	6.047	6.047	0.000	0.000	0.000	0.000
183	B	196	GLU	-1	-0.785	-0.860	44.332	6.676	6.676	0.000	0.000	0.000	0.000
184	B	197	PRO	0	-0.002	0.008	44.094	-0.015	-0.015	0.000	0.000	0.000	0.000
185	B	198	PHE	0	0.017	-0.013	45.968	0.002	0.002	0.000	0.000	0.000	0.000
186	B	199	ARG	1	0.784	0.902	47.883	-6.172	-6.172	0.000	0.000	0.000	0.000
187	B	200	HIS	1	0.870	0.931	48.594	-5.622	-5.622	0.000	0.000	0.000	0.000
188	B	201	VAL	0	0.019	0.017	50.270	-0.046	-0.046	0.000	0.000	0.000	0.000
189	B	202	ILE	0	-0.043	-0.019	52.857	-0.056	-0.056	0.000	0.000	0.000	0.000
190	B	203	ILE	0	0.037	0.022	54.929	0.017	0.017	0.000	0.000	0.000	0.000
191	B	204	SER	0	0.007	0.003	58.653	-0.053	-0.053	0.000	0.000	0.000	0.000
192	B	205	LEU	0	0.026	0.022	62.391	0.018	0.018	0.000	0.000	0.000	0.000
193	B	206	LYS	1	0.924	0.965	64.184	-4.545	-4.545	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)