FMO DATABASE

FMODB ID: P9Y42

Calculation Name: 3HHT-B-Xray13

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 3HHT

Chain ID: B

ChEMBL ID:

UniProt ID: Q84FS5

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2645798.199144
FMO2-HF: Nuclear repulsion	2553403.532019
FMO2-HF: Total energy	-92394.667126
FMO2-MP2: Total energy	-92662.785094

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:1:MET)

Summations of interaction energy for fragment #1(B: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.
-197.383	-184.949	24.295	-16.553	-20.17	-0.15

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.899

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	3	GLY	0	0.035	0.020	2.533	6.687	9.370	0.538	-1.434	-1.787	0.004
4	B	4	ILE	0	0.005	-0.005	3.345	2.740	2.749	0.024	0.299	-0.331	0.000
5	B	5	HIS	0	0.051	0.024	2.513	5.897	6.986	0.379	-0.287	-1.180	0.001
6	B	6	ASP	-1	-0.929	-0.940	5.575	-40.054	-40.054	0.000	0.000	0.000	0.000
7	B	7	VAL	0	0.030	-0.003	7.209	1.363	1.363	0.000	0.000	0.000	0.000
8	B	8	GLY	0	-0.017	0.006	10.745	2.293	2.293	0.000	0.000	0.000	0.000
9	B	9	GLY	0	0.019	-0.016	12.873	-1.011	-1.011	0.000	0.000	0.000	0.000
10	B	10	MET	0	-0.084	-0.015	11.539	-0.168	-0.168	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.885	-0.928	15.161	-15.076	-15.076	0.000	0.000	0.000	0.000
12	B	12	GLY	0	-0.036	-0.033	17.085	-0.412	-0.412	0.000	0.000	0.000	0.000
13	B	13	PHE	0	-0.017	-0.021	11.876	0.307	0.307	0.000	0.000	0.000	0.000
14	B	14	GLY	0	-0.030	-0.002	18.100	0.382	0.382	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.943	0.964	21.862	10.288	10.288	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.059	0.026	21.700	-0.268	-0.268	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.045	-0.028	23.382	0.659	0.659	0.000	0.000	0.000	0.000
18	B	18	TYR	0	-0.009	0.004	25.355	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	VAL	0	0.021	0.014	27.126	0.270	0.270	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.854	0.928	29.754	8.443	8.443	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.852	-0.936	30.275	-9.869	-9.869	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-1.012	-0.995	31.307	-8.250	-8.250	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.943	-0.984	32.737	-8.637	-8.637	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.939	-0.953	26.433	-11.715	-11.715	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.071	-0.033	28.622	-0.102	-0.102	0.000	0.000	0.000	0.000
26	B	26	TYR	0	0.010	0.003	26.259	-0.190	-0.190	0.000	0.000	0.000	0.000
27	B	27	PHE	0	-0.031	-0.029	23.836	-0.356	-0.356	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.000	-0.009	26.230	0.343	0.343	0.000	0.000	0.000	0.000
29	B	29	HIS	0	-0.048	-0.012	24.881	0.501	0.501	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.856	-0.934	26.611	-9.877	-9.877	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.044	-0.025	18.962	-0.229	-0.229	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.817	-0.920	22.011	-12.660	-12.660	0.000	0.000	0.000	0.000
33	B	33	ARG	1	0.962	0.987	23.033	9.700	9.700	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.030	-0.008	23.929	-0.108	-0.108	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.028	0.010	19.303	-0.230	-0.230	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.008	-0.011	20.494	-0.534	-0.534	0.000	0.000	0.000	0.000
37	B	37	GLY	0	-0.015	-0.004	22.060	-0.106	-0.106	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.024	-0.013	20.830	0.078	0.078	0.000	0.000	0.000	0.000
39	B	39	VAL	0	0.033	0.016	16.987	-0.225	-0.225	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.008	0.011	19.537	-0.168	-0.168	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.026	0.016	22.012	0.217	0.217	0.000	0.000	0.000	0.000
42	B	42	CYS	0	-0.055	-0.023	20.028	0.363	0.363	0.000	0.000	0.000	0.000
43	B	43	MET	0	-0.004	0.007	16.094	0.165	0.165	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.012	0.000	20.315	0.106	0.106	0.000	0.000	0.000	0.000
45	B	45	GLN	0	-0.080	-0.051	23.571	0.745	0.745	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.025	0.004	20.770	0.172	0.172	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.014	0.013	20.838	-0.277	-0.277	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.021	0.017	17.190	-0.207	-0.207	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.025	-0.015	14.880	-1.725	-1.725	0.000	0.000	0.000	0.000
50	B	50	LYS	1	0.882	0.916	16.405	15.937	15.937	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.060	0.022	15.989	0.701	0.701	0.000	0.000	0.000	0.000
52	B	52	PHE	0	0.003	-0.019	13.261	-0.743	-0.743	0.000	0.000	0.000	0.000
53	B	53	ASP	-1	-0.889	-0.937	10.341	-26.492	-26.492	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.756	-0.876	9.181	-22.106	-22.106	0.000	0.000	0.000	0.000
55	B	55	PHE	0	0.019	0.013	10.263	-0.952	-0.952	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.936	0.976	7.646	25.179	25.179	0.000	0.000	0.000	0.000
57	B	57	ILE	0	0.016	0.019	3.463	-3.686	-2.891	0.399	-0.248	-0.946	-0.001
58	B	58	GLY	0	0.053	0.031	5.410	-0.607	-0.437	-0.001	-0.011	-0.159	0.000
59	B	59	ILE	0	-0.073	-0.037	7.809	1.305	1.305	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.901	-0.952	3.063	-59.606	-58.203	1.690	-1.101	-1.991	-0.007
61	B	61	LEU	0	0.002	0.005	2.836	-6.877	-4.469	1.764	-1.283	-2.889	-0.013
62	B	62	MET	0	-0.067	-0.003	3.885	2.764	2.804	0.005	0.055	-0.100	0.000
63	B	63	ARG	1	0.895	0.937	5.282	16.179	16.179	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.032	-0.007	5.760	1.242	1.242	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.005	0.003	8.055	0.773	0.773	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.760	-0.848	10.203	-17.172	-17.172	0.000	0.000	0.000	0.000
67	B	67	TYR	0	-0.038	-0.017	7.954	0.425	0.425	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.022	-0.036	10.090	0.609	0.609	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.036	-0.022	12.653	1.045	1.045	0.000	0.000	0.000	0.000
70	B	70	SER	0	-0.027	-0.006	13.949	0.349	0.349	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.019	0.016	15.718	0.804	0.804	0.000	0.000	0.000	0.000
72	B	72	TYR	0	0.057	0.027	14.873	-1.188	-1.188	0.000	0.000	0.000	0.000
73	B	73	TYR	0	0.083	0.021	15.612	-0.980	-0.980	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.043	0.019	15.879	0.089	0.089	0.000	0.000	0.000	0.000
75	B	75	HIS	1	0.857	0.927	11.796	20.391	20.391	0.000	0.000	0.000	0.000
76	B	76	TRP	0	0.023	0.015	12.719	-0.448	-0.448	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.010	0.010	15.166	-0.038	-0.038	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.004	0.011	10.880	0.082	0.082	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.018	-0.027	10.671	-0.066	-0.066	0.000	0.000	0.000	0.000
80	B	80	VAL	0	0.015	0.003	11.967	0.083	0.083	0.000	0.000	0.000	0.000
81	B	81	ALA	0	0.009	0.010	14.554	0.345	0.345	0.000	0.000	0.000	0.000
82	B	82	TYR	0	0.013	0.007	9.095	-0.225	-0.225	0.000	0.000	0.000	0.000
83	B	83	ASN	0	0.007	-0.009	11.141	-0.194	-0.194	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.034	-0.025	13.799	0.617	0.617	0.000	0.000	0.000	0.000
85	B	85	VAL	0	0.011	0.017	15.431	0.663	0.663	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.899	-0.927	12.814	-20.806	-20.806	0.000	0.000	0.000	0.000
87	B	87	THR	0	-0.094	-0.057	14.983	0.598	0.598	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.011	0.002	17.663	0.653	0.653	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.072	-0.024	20.007	0.720	0.720	0.000	0.000	0.000	0.000
90	B	90	LEU	0	-0.045	-0.031	20.104	0.658	0.658	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.822	-0.911	20.416	-12.343	-12.343	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.909	-0.959	15.459	-15.815	-15.815	0.000	0.000	0.000	0.000
93	B	93	LYS	1	0.937	0.970	19.530	11.244	11.244	0.000	0.000	0.000	0.000
94	B	94	GLU	-1	-0.944	-0.964	22.434	-10.254	-10.254	0.000	0.000	0.000	0.000
95	B	95	LEU	0	-0.020	-0.015	17.926	0.277	0.277	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.887	-0.938	18.757	-13.418	-13.418	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.962	-0.989	21.433	-9.847	-9.847	0.000	0.000	0.000	0.000
98	B	98	ARG	1	0.911	0.953	24.755	10.199	10.199	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.015	-0.026	20.302	0.138	0.138	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.873	-0.932	23.354	-10.169	-10.169	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.090	-0.048	25.421	0.392	0.392	0.000	0.000	0.000	0.000
102	B	102	PHE	0	-0.042	-0.034	25.866	0.344	0.344	0.000	0.000	0.000	0.000
103	B	103	SER	0	-0.002	0.020	24.527	0.135	0.135	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.893	0.950	26.463	9.326	9.326	0.000	0.000	0.000	0.000
105	B	105	LYS	1	0.872	0.934	29.847	8.425	8.425	0.000	0.000	0.000	0.000
106	B	106	PRO	0	0.111	0.067	29.006	0.009	0.009	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.917	-0.940	30.388	-8.417	-8.417	0.000	0.000	0.000	0.000
108	B	108	THR	0	-0.134	-0.078	31.351	0.340	0.340	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.923	0.954	32.601	7.505	7.505	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.038	0.026	29.148	-0.094	-0.094	0.000	0.000	0.000	0.000
111	B	111	PRO	0	-0.029	-0.010	31.146	0.252	0.252	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.956	0.966	32.970	8.423	8.423	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.963	0.974	32.286	9.211	9.211	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.927	-0.947	34.956	-7.888	-7.888	0.000	0.000	0.000	0.000
115	B	115	ASP	-1	-0.861	-0.954	33.878	-8.842	-8.842	0.000	0.000	0.000	0.000
116	B	116	PRO	0	0.039	0.007	34.916	-0.232	-0.232	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.003	0.008	36.040	-0.069	-0.069	0.000	0.000	0.000	0.000
118	B	118	LEU	0	0.018	0.018	28.577	-0.176	-0.176	0.000	0.000	0.000	0.000
119	B	119	VAL	0	-0.009	-0.005	31.152	-0.290	-0.290	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.920	0.973	32.134	8.065	8.065	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.021	-0.001	27.645	-0.097	-0.097	0.000	0.000	0.000	0.000
122	B	122	VAL	0	0.032	-0.001	26.686	-0.320	-0.320	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.906	-0.962	28.022	-9.293	-9.293	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.899	0.960	30.007	9.538	9.538	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.023	0.014	24.686	-0.144	-0.144	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.066	-0.036	24.912	-0.388	-0.388	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.050	-0.020	26.694	-0.160	-0.160	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.926	-0.963	27.995	-10.319	-10.319	0.000	0.000	0.000	0.000
129	B	129	GLY	0	-0.057	-0.011	23.873	-0.241	-0.241	0.000	0.000	0.000	0.000
130	B	130	LEU	0	0.000	-0.019	19.519	0.052	0.052	0.000	0.000	0.000	0.000
131	B	131	SER	0	-0.010	0.008	20.427	-1.029	-1.029	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.029	0.009	17.540	0.230	0.230	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.014	0.024	19.541	-0.447	-0.447	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.730	0.823	20.552	15.199	15.199	0.000	0.000	0.000	0.000
135	B	135	GLU	-1	-0.915	-0.952	23.118	-10.945	-10.945	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.056	-0.036	20.984	-0.265	-0.265	0.000	0.000	0.000	0.000
137	B	137	SER	0	-0.017	-0.012	24.789	0.540	0.540	0.000	0.000	0.000	0.000
138	B	138	ALA	0	-0.029	-0.010	23.756	0.393	0.393	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.011	-0.005	25.844	0.175	0.175	0.000	0.000	0.000	0.000
140	B	140	PRO	0	-0.004	0.001	22.958	-0.329	-0.329	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.907	0.967	19.037	15.679	15.679	0.000	0.000	0.000	0.000
142	B	142	PHE	0	-0.035	-0.011	18.006	0.234	0.234	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.952	0.974	23.319	11.351	11.351	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.038	0.002	25.386	-0.251	-0.251	0.000	0.000	0.000	0.000
145	B	145	GLY	0	-0.011	-0.006	26.087	0.473	0.473	0.000	0.000	0.000	0.000
146	B	146	GLU	-1	-0.963	-0.983	24.120	-12.489	-12.489	0.000	0.000	0.000	0.000
147	B	147	ARG	1	0.952	0.982	23.537	12.224	12.224	0.000	0.000	0.000	0.000
148	B	148	ILE	0	-0.012	-0.005	17.399	0.269	0.269	0.000	0.000	0.000	0.000
149	B	149	LYS	1	0.927	0.955	17.271	16.441	16.441	0.000	0.000	0.000	0.000
150	B	150	THR	0	-0.040	-0.026	12.992	-0.327	-0.327	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.895	0.951	11.600	22.244	22.244	0.000	0.000	0.000	0.000
152	B	152	ASN	0	0.068	0.036	11.192	-3.336	-3.336	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.027	-0.009	7.613	0.854	0.854	0.000	0.000	0.000	0.000
154	B	154	HIS	0	0.004	-0.016	5.418	-5.930	-5.930	0.000	0.000	0.000	0.000
155	B	155	PRO	0	0.024	0.025	3.243	1.627	2.072	0.011	-0.101	-0.354	0.000
156	B	156	THR	0	0.001	-0.019	2.530	-22.318	-19.276	1.466	-2.346	-2.162	-0.024
157	B	157	GLY	0	0.036	0.040	2.525	-5.044	-2.150	1.130	-1.762	-2.261	-0.020
158	B	158	HIS	0	-0.067	-0.066	1.683	-45.315	-48.660	15.842	-7.741	-4.756	-0.085
159	B	159	THR	0	-0.048	-0.032	2.334	3.006	3.670	1.050	-0.556	-1.157	-0.005
160	B	160	ARG	1	0.905	0.960	4.581	31.674	31.687	-0.001	-0.012	0.000	0.000
161	B	161	PHE	0	0.036	0.039	6.160	4.956	4.956	0.000	0.000	0.000	0.000
162	B	162	PRO	0	0.024	0.011	6.199	-6.001	-6.001	0.000	0.000	0.000	0.000
163	B	163	ARG	1	0.969	0.958	6.325	37.289	37.289	0.000	0.000	0.000	0.000
164	B	164	TYR	0	-0.019	0.000	8.491	1.930	1.930	0.000	0.000	0.000	0.000
165	B	165	ALA	0	0.013	0.006	11.041	2.198	2.198	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.787	0.908	3.949	50.276	50.400	-0.001	-0.025	-0.097	0.000
167	B	167	ASP	-1	-0.911	-0.955	11.495	-17.844	-17.844	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.865	0.959	14.568	21.354	21.354	0.000	0.000	0.000	0.000
169	B	169	TYR	0	-0.064	-0.046	16.859	-0.072	-0.072	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.032	0.016	19.475	-0.131	-0.131	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.051	-0.024	20.369	0.381	0.381	0.000	0.000	0.000	0.000
172	B	172	ILE	0	-0.034	-0.001	20.057	-0.369	-0.369	0.000	0.000	0.000	0.000
173	B	173	ASP	-1	-0.845	-0.941	22.178	-11.995	-11.995	0.000	0.000	0.000	0.000
174	B	174	GLU	-1	-0.871	-0.940	22.747	-12.086	-12.086	0.000	0.000	0.000	0.000
175	B	175	VAL	0	-0.036	-0.021	22.013	-0.783	-0.783	0.000	0.000	0.000	0.000
176	B	176	TYR	0	-0.033	-0.024	18.889	0.855	0.855	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.039	0.025	22.088	0.623	0.623	0.000	0.000	0.000	0.000
178	B	178	ALA	0	-0.015	-0.005	20.000	-0.843	-0.843	0.000	0.000	0.000	0.000
179	B	179	HIS	0	0.026	0.006	16.850	1.036	1.036	0.000	0.000	0.000	0.000
180	B	180	VAL	0	-0.012	-0.009	14.457	-0.603	-0.603	0.000	0.000	0.000	0.000
181	B	181	PHE	0	-0.001	0.012	10.092	-1.227	-1.227	0.000	0.000	0.000	0.000
182	B	182	PRO	0	0.034	0.012	8.679	-0.822	-0.822	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.765	-0.858	6.692	-43.813	-43.813	0.000	0.000	0.000	0.000
184	B	184	ASP	-1	-0.843	-0.904	7.696	-26.305	-26.305	0.000	0.000	0.000	0.000
185	B	185	ALA	0	0.003	-0.002	10.730	0.716	0.716	0.000	0.000	0.000	0.000
186	B	186	ALA	0	-0.020	-0.019	7.924	1.129	1.129	0.000	0.000	0.000	0.000
187	B	187	HIS	0	-0.041	-0.016	6.112	-5.703	-5.703	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.764	0.855	10.728	22.348	22.348	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.919	0.966	10.785	26.843	26.843	0.000	0.000	0.000	0.000
190	B	190	GLY	0	0.041	0.030	14.516	0.812	0.812	0.000	0.000	0.000	0.000
191	B	191	GLU	-1	-0.840	-0.911	14.903	-16.762	-16.762	0.000	0.000	0.000	0.000
192	B	192	ASN	0	-0.073	-0.047	14.725	0.394	0.394	0.000	0.000	0.000	0.000
193	B	193	PRO	0	0.016	0.010	16.092	-0.928	-0.928	0.000	0.000	0.000	0.000
194	B	194	GLN	0	0.096	0.063	13.229	0.052	0.052	0.000	0.000	0.000	0.000
195	B	195	TYR	0	-0.025	-0.029	17.571	-0.161	-0.161	0.000	0.000	0.000	0.000
196	B	196	LEU	0	-0.018	0.002	14.951	-1.200	-1.200	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.028	-0.050	17.069	1.481	1.481	0.000	0.000	0.000	0.000
198	B	198	ARG	1	0.811	0.922	17.399	12.668	12.668	0.000	0.000	0.000	0.000
199	B	199	VAL	0	-0.026	-0.021	17.225	0.803	0.803	0.000	0.000	0.000	0.000
200	B	200	ARG	1	0.824	0.901	18.861	11.808	11.808	0.000	0.000	0.000	0.000
201	B	201	PHE	0	0.017	-0.002	15.792	0.004	0.004	0.000	0.000	0.000	0.000
202	B	202	GLU	-1	-0.787	-0.888	20.325	-12.114	-12.114	0.000	0.000	0.000	0.000
203	B	203	ALA	0	0.032	0.014	21.760	-0.545	-0.545	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.877	-0.934	22.607	-12.112	-12.112	0.000	0.000	0.000	0.000
205	B	205	GLU	-1	-0.867	-0.933	19.487	-15.204	-15.204	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.069	-0.033	16.102	-0.644	-0.644	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.003	-0.010	15.578	-0.974	-0.974	0.000	0.000	0.000	0.000
208	B	208	GLY	0	0.020	0.040	20.693	0.285	0.285	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.071	-0.043	22.832	0.600	0.600	0.000	0.000	0.000	0.000
210	B	210	LYS	1	0.852	0.900	25.729	11.346	11.346	0.000	0.000	0.000	0.000
211	B	211	GLN	0	0.023	0.033	26.052	0.308	0.308	0.000	0.000	0.000	0.000
212	B	212	LYS	1	0.886	0.939	27.938	9.468	9.468	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.843	-0.917	24.212	-12.141	-12.141	0.000	0.000	0.000	0.000
214	B	214	SER	0	-0.063	-0.048	22.839	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.010	-0.003	16.738	-0.120	-0.120	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.022	0.026	19.478	0.155	0.155	0.000	0.000	0.000	0.000
217	B	217	ILE	0	-0.030	-0.016	12.831	-0.545	-0.545	0.000	0.000	0.000	0.000
218	B	218	ASP	-1	-0.793	-0.876	14.902	-17.037	-17.037	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.063	-0.039	11.368	-2.348	-2.348	0.000	0.000	0.000	0.000
220	B	220	TRP	0	0.053	0.011	11.428	0.567	0.567	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.779	-0.868	13.737	-16.067	-16.067	0.000	0.000	0.000	0.000
222	B	222	SER	0	-0.085	-0.044	12.168	-0.451	-0.451	0.000	0.000	0.000	0.000
223	B	223	TYR	0	-0.039	-0.062	8.091	-0.924	-0.924	0.000	0.000	0.000	0.000
224	B	224	MET	0	-0.035	-0.005	11.822	0.241	0.241	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.942	-0.973	15.297	-17.518	-17.518	0.000	0.000	0.000	0.000
226	B	226	PRO	0	0.012	0.011	18.456	0.167	0.167	0.000	0.000	0.000	0.000
227	B	227	VAL	0	-0.016	-0.008	21.859	-0.199	-0.199	0.000	0.000	0.000	0.000
228	B	0	NME	0	-0.012	0.004	24.026	0.353	0.353	0.000	0.000	0.000	0.000
229	B	691	CL-	-1	-0.877	-0.925	24.371	-13.171	-13.171	0.000	0.000	0.000	0.000

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