FMO DATABASE

FMODB ID: 1NJ3Z

Calculation Name: 3SHO-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3SHO

Chain ID: A

ChEMBL ID:

UniProt ID: D1C9F1

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	OptH
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	187
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1788439.311587
FMO2-HF: Nuclear repulsion	1718770.636197
FMO2-HF: Total energy	-69668.67539
FMO2-MP2: Total energy	-69872.676394

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:96:ASP)

Summations of interaction energy for fragment #1(A:96: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.
-20.401	-14.696	1.066	-2.58	-4.191	0.018

Interaction energy analysis for fragmet #1(A:96:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.946

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	98	GLN	0	0.005	0.001	2.550	-22.855	-18.649	1.015	-2.074	-3.147	0.015
4	A	99	GLN	0	0.008	-0.003	3.543	-13.230	-11.840	0.052	-0.498	-0.945	0.003
5	A	100	LEU	0	0.015	0.018	5.583	-5.149	-5.040	-0.001	-0.008	-0.099	0.000
6	A	101	PRO	0	0.007	0.007	7.702	-3.314	-3.314	0.000	0.000	0.000	0.000
7	A	102	VAL	0	0.046	0.026	9.352	-2.148	-2.148	0.000	0.000	0.000	0.000
8	A	103	GLN	0	0.005	-0.004	5.608	-1.516	-1.516	0.000	0.000	0.000	0.000
9	A	104	VAL	0	-0.010	-0.012	10.458	-1.666	-1.666	0.000	0.000	0.000	0.000
10	A	105	PHE	0	0.021	0.005	13.095	-1.404	-1.404	0.000	0.000	0.000	0.000
11	A	106	THR	0	-0.005	-0.004	13.604	-1.424	-1.424	0.000	0.000	0.000	0.000
12	A	107	ASN	0	-0.062	-0.045	14.352	-1.068	-1.068	0.000	0.000	0.000	0.000
13	A	108	ASP	-1	-0.818	-0.893	16.041	15.098	15.098	0.000	0.000	0.000	0.000
14	A	109	ILE	0	-0.032	-0.015	17.968	-0.852	-0.852	0.000	0.000	0.000	0.000
15	A	110	GLU	-1	-0.891	-0.946	18.597	12.900	12.900	0.000	0.000	0.000	0.000
16	A	111	ASN	0	-0.029	-0.037	19.986	-0.829	-0.829	0.000	0.000	0.000	0.000
17	A	112	LEU	0	-0.010	0.000	22.208	-0.657	-0.657	0.000	0.000	0.000	0.000
18	A	113	ASN	0	-0.018	0.002	23.633	-0.921	-0.921	0.000	0.000	0.000	0.000
19	A	114	GLN	0	-0.031	-0.025	22.237	0.006	0.006	0.000	0.000	0.000	0.000
20	A	115	THR	0	-0.015	-0.019	25.911	-0.379	-0.379	0.000	0.000	0.000	0.000
21	A	116	LEU	0	0.012	0.027	28.108	-0.393	-0.393	0.000	0.000	0.000	0.000
22	A	117	ASN	0	-0.020	-0.021	27.994	-0.455	-0.455	0.000	0.000	0.000	0.000
23	A	118	GLN	0	-0.087	-0.035	28.832	-0.130	-0.130	0.000	0.000	0.000	0.000
24	A	119	THR	0	-0.026	-0.013	32.038	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	120	GLN	0	-0.001	-0.004	34.324	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	121	PRO	0	0.028	0.008	37.995	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	122	GLU	-1	-0.879	-0.945	40.552	7.218	7.218	0.000	0.000	0.000	0.000
28	A	123	ALA	0	-0.005	0.010	39.149	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	124	ILE	0	-0.012	-0.012	35.990	0.027	0.027	0.000	0.000	0.000	0.000
30	A	125	GLU	-1	-0.874	-0.932	40.165	6.798	6.798	0.000	0.000	0.000	0.000
31	A	126	ALA	0	0.013	0.000	43.844	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	127	ALA	0	-0.030	-0.028	40.680	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	128	VAL	0	0.022	0.001	41.288	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	129	GLU	-1	-0.927	-0.963	43.680	6.302	6.302	0.000	0.000	0.000	0.000
35	A	130	ALA	0	-0.089	-0.045	45.079	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	131	ILE	0	-0.032	-0.033	40.803	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	132	OCS	-1	-0.866	-0.925	45.500	6.620	6.620	0.000	0.000	0.000	0.000
38	A	133	ARG	1	0.909	0.971	48.209	-6.393	-6.393	0.000	0.000	0.000	0.000
39	A	134	ALA	0	-0.055	-0.008	48.232	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	135	ASP	-1	-0.977	-0.991	50.192	5.919	5.919	0.000	0.000	0.000	0.000
41	A	136	HIS	0	-0.062	-0.037	47.408	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	137	VAL	0	0.039	0.027	42.962	0.025	0.025	0.000	0.000	0.000	0.000
43	A	138	ILE	0	-0.017	-0.017	42.933	0.057	0.057	0.000	0.000	0.000	0.000
44	A	139	VAL	0	0.009	0.004	37.315	0.092	0.092	0.000	0.000	0.000	0.000
45	A	140	VAL	0	-0.005	-0.003	37.835	0.030	0.030	0.000	0.000	0.000	0.000
46	A	141	GLY	0	0.041	0.014	34.203	0.124	0.124	0.000	0.000	0.000	0.000
47	A	142	MET	0	-0.019	0.007	33.217	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	143	GLY	0	0.027	0.006	29.621	0.214	0.214	0.000	0.000	0.000	0.000
49	A	144	PHE	0	-0.019	-0.014	22.929	0.032	0.032	0.000	0.000	0.000	0.000
50	A	145	SER	0	0.034	0.003	27.129	0.261	0.261	0.000	0.000	0.000	0.000
51	A	146	ALA	0	-0.007	0.020	30.003	-0.248	-0.248	0.000	0.000	0.000	0.000
52	A	147	ALA	0	0.015	0.002	28.208	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	148	VAL	0	0.026	0.010	28.629	-0.116	-0.116	0.000	0.000	0.000	0.000
54	A	149	ALA	0	0.010	0.013	31.118	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	150	VAL	0	0.020	0.002	33.072	-0.242	-0.242	0.000	0.000	0.000	0.000
56	A	151	PHE	0	-0.058	-0.020	31.727	-0.185	-0.185	0.000	0.000	0.000	0.000
57	A	152	LEU	0	0.053	0.020	33.882	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	153	GLY	0	0.047	0.010	36.272	-0.241	-0.241	0.000	0.000	0.000	0.000
59	A	154	HIS	0	-0.018	-0.001	36.441	-0.238	-0.238	0.000	0.000	0.000	0.000
60	A	155	GLY	0	-0.003	-0.004	37.563	-0.167	-0.167	0.000	0.000	0.000	0.000
61	A	156	LEU	0	0.036	0.004	38.739	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	157	ASN	0	-0.005	-0.003	41.829	-0.374	-0.374	0.000	0.000	0.000	0.000
63	A	158	SER	0	-0.073	-0.035	40.737	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	159	LEU	0	-0.032	-0.013	40.941	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	160	GLY	0	0.004	0.000	44.569	-0.159	-0.159	0.000	0.000	0.000	0.000
66	A	161	ILE	0	-0.010	0.006	44.935	-0.156	-0.156	0.000	0.000	0.000	0.000
67	A	162	ARG	1	0.953	0.979	45.442	-6.065	-6.065	0.000	0.000	0.000	0.000
68	A	163	THR	0	0.020	0.005	41.588	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	164	THR	0	-0.031	0.001	43.897	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	165	VAL	0	0.030	0.020	37.262	0.070	0.070	0.000	0.000	0.000	0.000
71	A	166	LEU	0	-0.050	-0.024	39.934	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	167	THR	0	0.032	-0.008	34.683	0.069	0.069	0.000	0.000	0.000	0.000
73	A	168	GLU	-1	-0.980	-0.986	35.243	9.291	9.291	0.000	0.000	0.000	0.000
74	A	169	GLY	0	0.005	-0.001	38.003	-0.165	-0.165	0.000	0.000	0.000	0.000
75	A	170	GLY	0	0.005	0.006	40.375	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	171	SER	0	-0.002	-0.009	43.165	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	172	THR	0	0.076	0.031	43.795	-0.176	-0.176	0.000	0.000	0.000	0.000
78	A	173	LEU	0	0.031	0.042	41.330	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	174	THR	0	-0.005	-0.004	44.831	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	175	ILE	0	-0.022	-0.019	47.835	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	176	THR	0	0.003	-0.006	45.941	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	177	LEU	0	-0.036	-0.019	45.627	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	178	ALA	0	-0.097	-0.051	49.168	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	179	ASN	0	-0.055	-0.028	51.817	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	180	LEU	0	-0.028	0.010	47.929	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	181	ARG	1	0.951	0.971	52.013	-5.950	-5.950	0.000	0.000	0.000	0.000
87	A	182	PRO	0	0.012	-0.003	52.581	0.099	0.099	0.000	0.000	0.000	0.000
88	A	183	THR	0	-0.003	-0.002	53.203	0.001	0.001	0.000	0.000	0.000	0.000
89	A	184	ASP	-1	-0.841	-0.905	48.898	6.355	6.355	0.000	0.000	0.000	0.000
90	A	185	LEU	0	-0.001	0.007	43.635	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	186	MET	0	-0.041	-0.010	42.837	0.158	0.158	0.000	0.000	0.000	0.000
92	A	187	ILE	0	0.029	0.006	37.999	0.069	0.069	0.000	0.000	0.000	0.000
93	A	188	GLY	0	0.007	0.008	38.083	0.055	0.055	0.000	0.000	0.000	0.000
94	A	189	VAL	0	-0.004	-0.007	31.614	0.103	0.103	0.000	0.000	0.000	0.000
95	A	190	SER	0	-0.036	-0.030	32.634	0.148	0.148	0.000	0.000	0.000	0.000
96	A	191	VAL	0	0.008	0.014	27.008	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	192	TRP	0	0.001	0.008	23.013	0.051	0.051	0.000	0.000	0.000	0.000
98	A	193	ARG	1	0.872	0.931	23.488	-11.552	-11.552	0.000	0.000	0.000	0.000
99	A	194	TYR	0	-0.010	-0.070	29.071	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	195	LEU	0	-0.005	0.007	30.631	-0.236	-0.236	0.000	0.000	0.000	0.000
101	A	196	ARG	1	1.000	0.986	33.743	-7.971	-7.971	0.000	0.000	0.000	0.000
102	A	197	ASP	-1	-0.818	-0.909	37.450	7.781	7.781	0.000	0.000	0.000	0.000
103	A	198	THR	0	0.009	-0.001	35.856	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	199	VAL	0	-0.005	-0.010	36.560	-0.098	-0.098	0.000	0.000	0.000	0.000
105	A	200	ALA	0	-0.025	-0.008	39.191	-0.181	-0.181	0.000	0.000	0.000	0.000
106	A	201	ALA	0	0.002	0.003	41.134	-0.190	-0.190	0.000	0.000	0.000	0.000
107	A	202	LEU	0	0.015	0.010	38.522	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	203	ALA	0	0.003	0.001	42.797	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	204	GLY	0	0.017	0.014	45.016	-0.169	-0.169	0.000	0.000	0.000	0.000
110	A	205	ALA	0	0.012	0.005	45.848	-0.166	-0.166	0.000	0.000	0.000	0.000
111	A	206	ALA	0	0.059	0.026	46.318	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	207	GLU	-1	-0.994	-1.008	48.230	6.361	6.361	0.000	0.000	0.000	0.000
113	A	208	ARG	1	0.823	0.912	50.118	-6.379	-6.379	0.000	0.000	0.000	0.000
114	A	209	GLY	0	-0.023	-0.001	51.839	-0.111	-0.111	0.000	0.000	0.000	0.000
115	A	210	VAL	0	-0.075	-0.025	48.261	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	211	PRO	0	0.031	0.024	47.933	0.120	0.120	0.000	0.000	0.000	0.000
117	A	212	THR	0	-0.002	0.003	43.302	0.144	0.144	0.000	0.000	0.000	0.000
118	A	213	MET	0	0.002	0.006	39.069	0.054	0.054	0.000	0.000	0.000	0.000
119	A	214	ALA	0	-0.019	-0.006	36.620	0.104	0.104	0.000	0.000	0.000	0.000
120	A	215	LEU	0	0.026	0.018	33.036	0.047	0.047	0.000	0.000	0.000	0.000
121	A	216	THR	0	-0.050	-0.051	31.773	0.145	0.145	0.000	0.000	0.000	0.000
122	A	217	ASP	-1	-0.718	-0.823	27.363	10.626	10.626	0.000	0.000	0.000	0.000
123	A	218	SER	0	-0.026	-0.012	28.914	0.080	0.080	0.000	0.000	0.000	0.000
124	A	219	SER	0	0.049	0.024	31.466	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	220	VAL	0	0.005	-0.008	33.952	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	221	SER	0	-0.017	0.000	32.816	-0.156	-0.156	0.000	0.000	0.000	0.000
127	A	222	PRO	0	-0.019	-0.029	34.257	-0.210	-0.210	0.000	0.000	0.000	0.000
128	A	223	PRO	0	0.015	-0.001	34.842	-0.187	-0.187	0.000	0.000	0.000	0.000
129	A	224	ALA	0	0.018	0.017	36.055	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	225	ARG	1	0.877	0.937	37.985	-7.797	-7.797	0.000	0.000	0.000	0.000
131	A	226	ILE	0	-0.063	-0.022	40.647	-0.171	-0.171	0.000	0.000	0.000	0.000
132	A	227	ALA	0	-0.019	-0.010	40.533	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	228	ASP	-1	-0.843	-0.906	42.478	6.658	6.658	0.000	0.000	0.000	0.000
134	A	229	HIS	0	-0.030	-0.005	41.744	0.093	0.093	0.000	0.000	0.000	0.000
135	A	230	VAL	0	-0.005	-0.009	36.248	0.167	0.167	0.000	0.000	0.000	0.000
136	A	231	LEU	0	0.019	0.019	34.814	0.029	0.029	0.000	0.000	0.000	0.000
137	A	232	VAL	0	-0.051	-0.025	30.136	0.099	0.099	0.000	0.000	0.000	0.000
138	A	233	ALA	0	0.033	0.017	27.643	0.044	0.044	0.000	0.000	0.000	0.000
139	A	234	ALA	0	-0.028	0.002	23.308	0.067	0.067	0.000	0.000	0.000	0.000
140	A	235	THR	0	0.033	0.001	23.353	0.198	0.198	0.000	0.000	0.000	0.000
141	A	236	ARG	1	0.961	0.999	17.546	-14.024	-14.024	0.000	0.000	0.000	0.000
142	A	237	GLY	0	0.103	0.077	17.216	0.067	0.067	0.000	0.000	0.000	0.000
143	A	238	VAL	0	-0.012	-0.017	11.357	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	239	GLY	0	-0.007	-0.001	12.722	1.079	1.079	0.000	0.000	0.000	0.000
145	A	240	HIS	0	-0.027	-0.024	14.464	-0.529	-0.529	0.000	0.000	0.000	0.000
146	A	241	SER	0	-0.064	-0.014	16.880	-0.914	-0.914	0.000	0.000	0.000	0.000
147	A	242	LEU	0	-0.006	0.005	18.101	0.674	0.674	0.000	0.000	0.000	0.000
148	A	243	SER	0	-0.017	-0.041	19.052	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	244	PRO	0	0.009	-0.003	20.980	-0.434	-0.434	0.000	0.000	0.000	0.000
150	A	245	VAL	0	0.009	0.008	21.221	-0.569	-0.569	0.000	0.000	0.000	0.000
151	A	246	GLY	0	0.049	0.030	24.105	-0.396	-0.396	0.000	0.000	0.000	0.000
152	A	247	LEU	0	0.015	-0.005	25.980	-0.391	-0.391	0.000	0.000	0.000	0.000
153	A	248	ILE	0	-0.011	0.002	27.035	-0.386	-0.386	0.000	0.000	0.000	0.000
154	A	249	ALA	0	-0.016	-0.005	27.659	-0.337	-0.337	0.000	0.000	0.000	0.000
155	A	250	VAL	0	0.053	0.027	29.475	-0.297	-0.297	0.000	0.000	0.000	0.000
156	A	251	VAL	0	-0.015	0.002	32.030	-0.328	-0.328	0.000	0.000	0.000	0.000
157	A	252	ASN	0	-0.009	-0.021	29.859	-0.374	-0.374	0.000	0.000	0.000	0.000
158	A	253	LEU	0	-0.022	0.007	33.634	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	254	LEU	0	0.012	-0.002	35.458	-0.247	-0.247	0.000	0.000	0.000	0.000
160	A	255	LEU	0	-0.026	-0.015	35.661	-0.214	-0.214	0.000	0.000	0.000	0.000
161	A	256	ALA	0	-0.050	-0.018	37.073	-0.189	-0.189	0.000	0.000	0.000	0.000
162	A	257	GLU	-1	-0.886	-0.955	39.015	7.518	7.518	0.000	0.000	0.000	0.000
163	A	258	ILE	0	0.002	-0.009	41.323	-0.198	-0.198	0.000	0.000	0.000	0.000
164	A	259	ALA	0	-0.038	-0.014	42.024	-0.179	-0.179	0.000	0.000	0.000	0.000
165	A	260	VAL	0	-0.048	-0.025	42.555	-0.136	-0.136	0.000	0.000	0.000	0.000
166	A	261	ARG	1	0.858	0.937	45.201	-6.803	-6.803	0.000	0.000	0.000	0.000
167	A	262	GLU	-1	-0.943	-0.964	47.079	6.063	6.063	0.000	0.000	0.000	0.000
168	A	263	PRO	0	-0.012	0.004	47.290	0.073	0.073	0.000	0.000	0.000	0.000
169	A	264	GLU	-1	-0.915	-0.974	48.309	6.165	6.165	0.000	0.000	0.000	0.000
170	A	265	ARG	1	0.866	0.938	46.813	-6.644	-6.644	0.000	0.000	0.000	0.000
171	A	266	ALA	0	0.051	0.025	45.236	0.043	0.043	0.000	0.000	0.000	0.000
172	A	267	LEU	0	-0.038	-0.020	47.216	0.040	0.040	0.000	0.000	0.000	0.000
173	A	268	ALA	0	-0.024	-0.019	48.996	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	269	VAL	0	0.039	0.032	46.065	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	270	LEU	0	0.006	0.013	44.868	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	271	ARG	1	0.891	0.932	47.517	-6.160	-6.160	0.000	0.000	0.000	0.000
177	A	272	GLU	-1	-0.838	-0.908	51.059	5.882	5.882	0.000	0.000	0.000	0.000
178	A	273	VAL	0	-0.003	0.004	45.330	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	274	ASP	-1	-0.930	-0.967	47.787	6.766	6.766	0.000	0.000	0.000	0.000
180	A	275	ARG	1	0.778	0.869	49.986	-5.938	-5.938	0.000	0.000	0.000	0.000
181	A	276	LEU	0	0.047	0.025	50.429	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	277	TYR	0	-0.022	0.004	48.666	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	278	ARG	1	0.889	0.935	50.751	-6.096	-6.096	0.000	0.000	0.000	0.000
184	A	279	GLU	-1	-0.983	-0.986	53.962	5.584	5.584	0.000	0.000	0.000	0.000
185	A	280	GLN	0	-0.030	-0.025	54.266	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	281	GLY	0	-0.006	0.015	51.948	0.041	0.041	0.000	0.000	0.000	0.000
187	A	282	MET	0	-0.069	-0.025	46.611	0.175	0.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:96:ASP)