FMO DATABASE

FMODB ID: NNQ7Q

Calculation Name: 3SH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SH4

Chain ID: A

ChEMBL ID:

UniProt ID: P98160

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	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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2020026.284727
FMO2-HF: Nuclear repulsion	1948712.327118
FMO2-HF: Total energy	-71313.95761
FMO2-MP2: Total energy	-71525.611584

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:ASP)

Summations of interaction energy for fragment #1(A:1: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.
10.277	10.236	10.16	-5.004	-5.115	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.942 / q_NPA : -0.976

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	PRO	0	-0.021	-0.031	3.883	-0.858	0.806	-0.017	-0.834	-0.813	0.003
4	A	4	GLY	0	0.008	0.010	7.167	-1.749	-1.749	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.019	0.012	1.916	1.601	-2.030	8.949	-2.879	-2.439	-0.031
6	A	6	TYR	0	0.034	0.006	2.659	-12.794	-10.868	1.228	-1.291	-1.863	0.013
7	A	7	GLY	0	0.023	-0.015	7.429	-2.271	-2.271	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.007	0.015	10.500	0.549	0.549	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.007	-0.018	13.371	-0.603	-0.603	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.002	0.011	16.549	0.142	0.142	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.029	-0.022	20.117	0.386	0.386	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.852	-0.908	23.500	11.058	11.058	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.849	-0.928	26.061	10.314	10.314	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.035	0.004	22.327	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.072	-0.043	20.572	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.022	0.012	14.103	0.295	0.295	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.013	0.005	18.308	-0.426	-0.426	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.024	0.022	13.037	0.416	0.416	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.040	0.031	17.495	-0.796	-0.796	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.073	0.029	19.837	0.542	0.542	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.019	-0.008	17.751	0.299	0.299	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.019	-0.005	15.736	0.475	0.475	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.018	0.003	17.732	0.525	0.525	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.038	-0.028	20.596	-0.974	-0.974	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.859	0.924	22.739	-12.147	-12.147	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.050	-0.053	25.909	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.017	0.028	28.691	-0.269	-0.269	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.028	-0.009	31.164	0.220	0.220	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.892	-0.959	32.737	8.755	8.755	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.059	-0.004	27.025	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.004	0.013	27.067	0.099	0.099	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.811	-0.894	24.172	12.257	12.257	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.058	-0.040	20.004	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	0.004	19.238	0.486	0.486	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.820	-0.871	17.175	16.085	16.085	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.021	0.003	15.725	1.055	1.055	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.771	-0.844	13.640	20.375	20.375	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.008	-0.014	16.200	0.682	0.682	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.975	0.989	16.600	-16.108	-16.108	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.016	-0.031	20.396	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.085	0.040	23.407	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.070	-0.033	25.622	-0.476	-0.476	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.028	0.021	28.153	0.122	0.122	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.018	0.003	30.847	0.071	0.071	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	0.019	28.047	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.061	-0.021	24.736	0.057	0.057	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.003	-0.001	21.297	0.336	0.336	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.003	-0.007	19.282	0.706	0.706	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.037	0.012	22.343	-0.666	-0.666	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.012	0.030	23.553	0.409	0.409	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.047	0.016	25.412	-0.334	-0.334	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.008	-0.006	28.537	0.284	0.284	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.839	-0.894	28.570	10.596	10.596	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.003	-0.006	30.593	-0.323	-0.323	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.009	0.001	32.484	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.835	-0.899	33.635	8.732	8.732	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.017	0.008	35.457	0.147	0.147	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.018	0.017	37.700	-0.244	-0.244	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.047	-0.077	31.422	0.112	0.112	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.012	-0.003	35.305	0.116	0.116	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.923	0.949	35.987	-8.002	-8.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.763	-0.880	32.567	9.016	9.016	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.070	-0.038	29.530	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.020	-0.002	25.467	-0.237	-0.237	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.066	-0.032	25.601	0.139	0.139	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.039	0.012	21.570	-0.164	-0.164	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.026	0.006	25.262	0.121	0.121	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.007	0.010	25.232	0.136	0.136	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.039	0.015	28.559	-0.347	-0.347	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.891	-0.951	32.396	8.493	8.493	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	-0.002	30.265	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.792	0.917	29.440	-8.764	-8.764	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.057	0.035	24.637	0.048	0.048	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.047	-0.022	27.882	-0.439	-0.439	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.019	0.009	26.188	0.443	0.443	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.841	0.909	28.581	-9.366	-9.366	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.001	-0.007	29.640	0.343	0.343	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.017	0.019	31.615	-0.415	-0.415	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.010	0.002	32.409	0.230	0.230	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.078	0.036	35.496	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.082	-0.043	38.779	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.020	-0.024	39.229	-0.214	-0.214	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.793	-0.873	36.070	8.764	8.764	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.006	0.014	33.902	-0.223	-0.223	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.856	0.896	33.342	-8.317	-8.317	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.005	0.034	30.871	-0.257	-0.257	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.017	-0.029	31.487	0.219	0.219	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.007	0.001	29.307	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.907	-0.944	31.448	8.343	8.343	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.819	-0.914	31.740	8.912	8.912	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.125	-0.052	30.774	0.241	0.241	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.038	0.005	24.055	0.191	0.191	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.080	-0.030	25.676	0.327	0.327	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.765	-0.872	25.947	11.370	11.370	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.036	-0.006	24.700	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.926	-0.957	22.880	12.834	12.834	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.122	-0.092	14.854	0.748	0.748	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.857	0.900	20.021	-12.709	-12.709	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.784	0.864	14.238	-18.190	-18.190	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.024	-0.005	19.695	-0.843	-0.843	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.015	-0.021	20.440	0.620	0.620	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.021	-0.011	22.521	-0.717	-0.717	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.004	0.011	23.604	0.510	0.510	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.803	0.877	26.321	-11.144	-11.144	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.838	-0.904	28.480	10.257	10.257	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.049	0.024	31.302	-0.358	-0.358	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.904	0.962	33.134	-7.855	-7.855	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.801	0.904	33.482	-9.499	-9.499	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.074	0.032	30.913	0.284	0.284	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.036	-0.034	29.481	-0.275	-0.275	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.009	-0.005	27.008	0.342	0.342	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.035	-0.019	24.755	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.041	0.008	24.425	0.406	0.406	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.766	-0.871	22.295	13.126	13.126	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.050	-0.013	23.536	0.143	0.143	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.949	-0.960	24.763	10.519	10.519	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.913	-0.960	28.433	9.979	9.979	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.051	-0.024	27.756	0.140	0.140	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.038	0.034	30.840	-0.401	-0.401	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.035	-0.037	31.676	0.220	0.220	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.033	0.008	34.025	-0.215	-0.215	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.919	0.949	35.214	-7.993	-7.993	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.057	0.054	36.135	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.002	0.001	37.827	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.012	0.025	40.534	0.156	0.156	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.010	-0.010	42.428	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.018	-0.023	38.317	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.039	0.013	36.365	0.095	0.095	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.020	-0.020	33.133	0.295	0.295	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.004	0.011	28.658	-0.216	-0.216	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.064	-0.052	31.080	0.186	0.186	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.044	-0.011	28.679	0.027	0.027	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.829	0.910	26.871	-9.552	-9.552	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.010	0.016	26.133	0.283	0.283	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.049	-0.047	22.507	0.173	0.173	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.032	-0.007	19.362	-0.448	-0.448	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.006	-0.005	19.964	0.579	0.579	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.002	-0.015	16.456	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.020	0.013	19.656	0.047	0.047	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.071	0.024	20.981	-0.530	-0.530	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.041	-0.030	23.683	0.304	0.304	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.011	-0.002	25.293	-0.241	-0.241	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.763	-0.848	28.131	8.645	8.645	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.005	0.005	27.357	0.072	0.072	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.031	0.045	29.984	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.044	-0.062	33.494	-0.197	-0.197	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.058	-0.013	26.306	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.029	-0.028	29.167	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.006	31.734	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.034	-0.025	35.074	-0.235	-0.235	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.682	0.829	33.005	-9.001	-9.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.012	0.003	29.438	0.070	0.070	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.028	0.004	32.276	-0.128	-0.128	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.008	0.016	29.734	-0.221	-0.221	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.041	0.015	25.473	0.148	0.148	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.057	-0.019	20.549	-0.306	-0.306	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.009	-0.006	23.249	0.136	0.136	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.005	0.016	20.942	-0.341	-0.341	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.188	-0.063	11.368	-1.343	-1.343	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.047	0.029	15.229	-0.634	-0.634	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.832	0.918	11.024	-20.763	-20.763	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.051	-0.045	9.396	1.075	1.075	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.018	0.020	11.507	-1.010	-1.010	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.002	0.014	13.124	1.179	1.179	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.013	0.001	14.954	-1.394	-1.394	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.035	0.005	17.296	0.918	0.918	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.037	0.015	19.857	-0.847	-0.847	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.005	0.018	23.031	0.326	0.326	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.918	0.950	23.848	-13.264	-13.264	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.015	-0.010	24.883	0.413	0.413	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.004	0.000	25.114	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.044	-0.008	20.917	0.387	0.387	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.002	0.003	16.404	-0.222	-0.222	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.006	-0.011	15.354	-0.369	-0.369	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.003	0.023	15.257	0.962	0.962	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.014	-0.024	9.568	1.901	1.901	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.007	-0.005	8.296	-1.590	-1.590	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.024	-0.003	9.172	2.351	2.351	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.802	-0.890	6.206	35.038	35.038	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.042	-0.032	8.241	-2.579	-2.579	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.018	-0.002	8.375	-3.154	-3.154	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.076	-0.052	6.133	-2.673	-2.673	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.912	0.957	10.542	-24.425	-24.425	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.010	0.023	13.032	-1.013	-1.013	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.024	-0.020	15.735	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.023	-0.014	19.268	-0.710	-0.710	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.037	0.010	19.197	0.728	0.728	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.033	-0.009	20.269	-0.450	-0.450	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.017	-0.012	21.111	0.490	0.490	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.038	0.012	16.897	0.334	0.334	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.898	0.953	15.042	-14.896	-14.896	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.054	0.032	9.880	-0.066	-0.066	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.011	0.012	10.613	1.631	1.631	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.000	-0.003	11.047	-1.753	-1.753	0.000	0.000	0.000	0.000

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