FMO DATABASE

FMODB ID: XV221

Calculation Name: 4ID0-B-Xray13

Preferred Name:

Target Type:

Ligand Name: l-gamma-glutamyl-3-sulfino-l-alanylglycine

ligand 3-letter code: GSF

PDB ID: 4ID0

Chain ID: B

ChEMBL ID:

UniProt ID: Q4K4R5

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. 1.20181208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandCharge	GSF=-2,ACT=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2431824.829782
FMO2-HF: Nuclear repulsion	2350361.075054
FMO2-HF: Total energy	-81463.754728
FMO2-MP2: Total energy	-81704.157669

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:ACE)

Summations of interaction energy for fragment #1(B:-1:ACE)

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.
-1.109	-1.286	3.684	-1.51	-1.997	-0.02

Interaction energy analysis for fragmet #1(B:-1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	1	LEU	0	0.019	0.018	3.821	0.696	1.415	-0.012	-0.336	-0.371	0.000
4	B	2	THR	0	-0.027	-0.005	7.085	0.222	0.222	0.000	0.000	0.000	0.000
5	B	3	LEU	0	-0.029	-0.004	9.356	0.049	0.049	0.000	0.000	0.000	0.000
6	B	4	PHE	0	-0.016	-0.004	13.058	0.040	0.040	0.000	0.000	0.000	0.000
7	B	5	HIS	0	0.020	-0.003	15.866	0.004	0.004	0.000	0.000	0.000	0.000
8	B	6	ASN	0	0.037	0.000	18.255	0.019	0.019	0.000	0.000	0.000	0.000
9	B	7	PRO	0	0.032	0.011	21.608	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	8	ALA	0	-0.005	-0.006	23.748	0.004	0.004	0.000	0.000	0.000	0.000
11	B	9	SER	0	-0.009	0.011	23.274	0.003	0.003	0.000	0.000	0.000	0.000
12	B	10	PRO	0	0.060	0.032	24.554	-0.013	-0.013	0.000	0.000	0.000	0.000
13	B	11	TYR	0	-0.009	-0.055	23.768	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	12	VAL	0	-0.028	-0.013	19.022	-0.020	-0.020	0.000	0.000	0.000	0.000
15	B	13	ARG	1	0.911	0.959	20.643	0.102	0.102	0.000	0.000	0.000	0.000
16	B	14	LYS	1	0.864	0.904	22.648	0.140	0.140	0.000	0.000	0.000	0.000
17	B	15	VAL	0	0.003	0.005	16.552	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	16	MET	0	-0.023	-0.005	16.689	-0.035	-0.035	0.000	0.000	0.000	0.000
19	B	17	VAL	0	0.019	0.003	19.372	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	18	LEU	0	0.036	0.023	18.078	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	19	LEU	0	-0.019	-0.003	13.940	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	20	HIS	0	-0.017	-0.022	17.379	-0.007	-0.007	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.797	-0.856	19.768	-0.157	-0.157	0.000	0.000	0.000	0.000
24	B	22	THR	0	-0.062	-0.027	17.844	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	23	GLY	0	0.002	0.012	17.576	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	24	GLN	0	-0.049	-0.052	13.148	-0.123	-0.123	0.000	0.000	0.000	0.000
27	B	25	LEU	0	0.024	0.011	12.624	-0.093	-0.093	0.000	0.000	0.000	0.000
28	B	26	ASN	0	-0.042	-0.023	11.143	-0.077	-0.077	0.000	0.000	0.000	0.000
29	B	27	ARG	1	0.894	0.940	8.006	1.078	1.078	0.000	0.000	0.000	0.000
30	B	28	VAL	0	-0.028	-0.018	7.691	-0.398	-0.398	0.000	0.000	0.000	0.000
31	B	29	ALA	0	0.030	0.032	8.475	0.174	0.174	0.000	0.000	0.000	0.000
32	B	30	LEU	0	-0.029	-0.023	10.155	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	31	GLN	0	0.061	0.030	12.747	0.026	0.026	0.000	0.000	0.000	0.000
34	B	32	ALA	0	-0.018	-0.012	14.479	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	33	SER	0	-0.024	-0.023	18.238	0.014	0.014	0.000	0.000	0.000	0.000
36	B	34	GLN	0	-0.038	-0.035	20.522	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	35	LEU	0	0.019	0.017	22.700	0.005	0.005	0.000	0.000	0.000	0.000
38	B	36	SER	0	0.007	0.000	25.975	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	37	PRO	0	0.011	-0.003	28.723	0.002	0.002	0.000	0.000	0.000	0.000
40	B	38	VAL	0	-0.009	0.001	30.536	0.003	0.003	0.000	0.000	0.000	0.000
41	B	39	ALA	0	-0.067	-0.024	29.319	0.005	0.005	0.000	0.000	0.000	0.000
42	B	40	PRO	0	0.020	0.008	26.288	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	41	ASP	-1	-0.758	-0.858	20.560	-0.055	-0.055	0.000	0.000	0.000	0.000
44	B	42	ALA	0	-0.007	-0.025	22.003	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	43	ALA	0	0.040	0.026	16.975	0.003	0.003	0.000	0.000	0.000	0.000
46	B	44	LEU	0	-0.021	-0.009	17.484	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	45	ASN	0	-0.016	-0.018	18.671	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	46	GLN	0	-0.087	-0.036	17.439	0.003	0.003	0.000	0.000	0.000	0.000
49	B	47	ASP	-1	-0.788	-0.882	13.422	-0.115	-0.115	0.000	0.000	0.000	0.000
50	B	48	ASN	0	-0.017	-0.026	16.584	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	49	PRO	0	0.008	0.014	19.417	0.010	0.010	0.000	0.000	0.000	0.000
52	B	50	LEU	0	-0.046	-0.034	22.728	0.008	0.008	0.000	0.000	0.000	0.000
53	B	51	GLY	0	0.022	0.027	22.829	0.003	0.003	0.000	0.000	0.000	0.000
54	B	52	LYS	1	0.888	0.936	22.402	0.087	0.087	0.000	0.000	0.000	0.000
55	B	53	ILE	0	0.013	0.039	19.405	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	54	PRO	0	-0.054	-0.045	17.879	0.012	0.012	0.000	0.000	0.000	0.000
57	B	55	ALA	0	0.032	0.007	16.333	0.015	0.015	0.000	0.000	0.000	0.000
58	B	56	LEU	0	-0.014	-0.010	11.255	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	57	ARG	1	0.873	0.954	8.256	0.213	0.213	0.000	0.000	0.000	0.000
60	B	58	LEU	0	-0.016	-0.031	8.431	-0.229	-0.229	0.000	0.000	0.000	0.000
61	B	59	ASP	-1	-0.862	-0.930	2.578	-2.319	-3.357	3.697	-1.169	-1.490	-0.020
62	B	60	ASN	0	-0.005	-0.003	5.030	0.416	0.558	-0.001	-0.005	-0.136	0.000
63	B	61	GLY	0	-0.016	-0.013	7.585	0.161	0.161	0.000	0.000	0.000	0.000
64	B	62	GLN	0	-0.041	-0.012	9.200	0.027	0.027	0.000	0.000	0.000	0.000
65	B	63	VAL	0	0.025	0.011	11.321	-0.094	-0.094	0.000	0.000	0.000	0.000
66	B	64	LEU	0	-0.035	-0.005	13.725	0.032	0.032	0.000	0.000	0.000	0.000
67	B	65	TYR	0	0.030	0.003	15.955	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	66	ASP	-1	-0.829	-0.917	19.102	-0.140	-0.140	0.000	0.000	0.000	0.000
69	B	67	SER	0	0.025	-0.009	20.408	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	68	ARG	1	0.922	0.953	21.042	0.101	0.101	0.000	0.000	0.000	0.000
71	B	69	VAL	0	0.031	0.030	18.525	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	70	ILE	0	-0.041	-0.015	15.562	-0.025	-0.025	0.000	0.000	0.000	0.000
73	B	71	LEU	0	-0.007	-0.007	17.291	-0.036	-0.036	0.000	0.000	0.000	0.000
74	B	72	ASP	-1	-0.918	-0.955	19.608	-0.222	-0.222	0.000	0.000	0.000	0.000
75	B	73	TYR	0	0.018	-0.003	10.778	-0.068	-0.068	0.000	0.000	0.000	0.000
76	B	74	LEU	0	-0.001	-0.019	12.904	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	75	ASP	-1	-0.746	-0.861	15.983	-0.239	-0.239	0.000	0.000	0.000	0.000
78	B	76	GLN	0	-0.112	-0.057	17.932	0.023	0.023	0.000	0.000	0.000	0.000
79	B	77	GLN	0	-0.033	0.014	11.405	-0.139	-0.139	0.000	0.000	0.000	0.000
80	B	78	HIS	0	-0.056	0.003	14.811	-0.025	-0.025	0.000	0.000	0.000	0.000
81	B	79	VAL	0	0.000	-0.016	17.034	0.024	0.024	0.000	0.000	0.000	0.000
82	B	80	GLY	0	0.013	0.017	19.954	0.027	0.027	0.000	0.000	0.000	0.000
83	B	81	ASN	0	-0.051	-0.043	22.380	0.002	0.002	0.000	0.000	0.000	0.000
84	B	82	PRO	0	-0.037	0.003	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	83	LEU	0	0.025	-0.009	22.588	0.017	0.017	0.000	0.000	0.000	0.000
86	B	84	ILE	0	-0.009	0.001	22.721	0.016	0.016	0.000	0.000	0.000	0.000
87	B	85	PRO	0	-0.007	0.004	26.105	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	86	ARG	1	0.992	0.986	21.599	0.198	0.198	0.000	0.000	0.000	0.000
89	B	87	ASP	-1	-0.909	-0.950	28.028	-0.100	-0.100	0.000	0.000	0.000	0.000
90	B	88	GLY	0	0.042	0.018	31.620	0.001	0.001	0.000	0.000	0.000	0.000
91	B	89	SER	0	-0.002	-0.026	34.658	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	90	ALA	0	0.022	0.016	33.576	0.000	0.000	0.000	0.000	0.000	0.000
93	B	91	ARG	1	0.926	0.987	26.077	0.133	0.133	0.000	0.000	0.000	0.000
94	B	92	TRP	0	0.046	0.005	31.482	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	93	ARG	1	0.900	0.937	34.416	0.079	0.079	0.000	0.000	0.000	0.000
96	B	94	ARG	1	0.757	0.837	31.300	0.102	0.102	0.000	0.000	0.000	0.000
97	B	95	LEU	0	0.018	0.004	27.277	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	96	THR	0	-0.036	-0.010	31.154	0.001	0.001	0.000	0.000	0.000	0.000
99	B	97	LEU	0	0.016	0.006	33.925	0.001	0.001	0.000	0.000	0.000	0.000
100	B	98	ALA	0	-0.003	-0.004	28.869	0.000	0.000	0.000	0.000	0.000	0.000
101	B	99	ALA	0	-0.010	0.001	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	100	LEU	0	-0.021	-0.003	32.158	0.003	0.003	0.000	0.000	0.000	0.000
103	B	101	ALA	0	0.011	0.006	31.307	0.003	0.003	0.000	0.000	0.000	0.000
104	B	102	ASP	-1	-0.782	-0.882	28.207	-0.127	-0.127	0.000	0.000	0.000	0.000
105	B	103	GLY	0	0.029	0.035	30.902	0.003	0.003	0.000	0.000	0.000	0.000
106	B	104	ILE	0	0.014	0.002	34.275	0.005	0.005	0.000	0.000	0.000	0.000
107	B	105	MET	0	-0.063	-0.007	28.638	0.001	0.001	0.000	0.000	0.000	0.000
108	B	106	ASP	-1	-0.830	-0.891	30.550	-0.088	-0.088	0.000	0.000	0.000	0.000
109	B	107	ALA	0	0.008	0.008	32.668	0.004	0.004	0.000	0.000	0.000	0.000
110	B	108	SER	0	-0.020	-0.024	33.731	0.005	0.005	0.000	0.000	0.000	0.000
111	B	109	VAL	0	-0.029	-0.008	29.653	0.003	0.003	0.000	0.000	0.000	0.000
112	B	110	LEU	0	-0.019	-0.001	32.981	0.004	0.004	0.000	0.000	0.000	0.000
113	B	111	VAL	0	0.039	0.026	35.529	0.004	0.004	0.000	0.000	0.000	0.000
114	B	112	ARG	1	0.920	0.972	33.131	0.054	0.054	0.000	0.000	0.000	0.000
115	B	113	TYR	0	-0.020	-0.033	28.689	0.002	0.002	0.000	0.000	0.000	0.000
116	B	114	GLU	-1	-0.874	-0.936	35.533	-0.032	-0.032	0.000	0.000	0.000	0.000
117	B	115	LEU	0	0.024	-0.007	39.186	0.003	0.003	0.000	0.000	0.000	0.000
118	B	116	ALA	0	-0.081	-0.034	36.015	0.002	0.002	0.000	0.000	0.000	0.000
119	B	117	LEU	0	-0.063	-0.038	32.940	0.001	0.001	0.000	0.000	0.000	0.000
120	B	118	ARG	1	0.883	0.976	37.587	0.036	0.036	0.000	0.000	0.000	0.000
121	B	119	ALA	0	0.021	0.008	40.549	0.000	0.000	0.000	0.000	0.000	0.000
122	B	120	PRO	0	0.085	0.024	43.806	0.000	0.000	0.000	0.000	0.000	0.000
123	B	121	GLU	-1	-0.906	-0.949	46.194	-0.020	-0.020	0.000	0.000	0.000	0.000
124	B	122	LYS	1	0.845	0.911	44.603	0.021	0.021	0.000	0.000	0.000	0.000
125	B	123	HIS	0	-0.024	0.015	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	124	TRP	0	-0.005	0.003	45.320	0.001	0.001	0.000	0.000	0.000	0.000
127	B	125	GLU	-1	-0.860	-0.949	46.341	-0.032	-0.032	0.000	0.000	0.000	0.000
128	B	126	GLN	0	0.028	0.010	47.876	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	127	TRP	0	-0.015	0.002	38.815	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	128	LEU	0	0.003	-0.008	41.919	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	129	ASP	-1	-0.849	-0.933	43.898	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	130	GLY	0	0.003	0.013	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	131	GLN	0	-0.036	-0.026	38.934	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	132	ARG	1	0.943	0.972	41.358	0.036	0.036	0.000	0.000	0.000	0.000
135	B	133	ASP	-1	-0.874	-0.935	43.007	-0.041	-0.041	0.000	0.000	0.000	0.000
136	B	134	LYS	1	0.766	0.874	40.709	0.047	0.047	0.000	0.000	0.000	0.000
137	B	135	ILE	0	0.004	0.012	38.054	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	136	ARG	1	0.937	0.958	40.515	0.040	0.040	0.000	0.000	0.000	0.000
139	B	137	ARG	1	0.927	0.956	43.725	0.041	0.041	0.000	0.000	0.000	0.000
140	B	138	ALA	0	0.011	0.009	38.815	0.000	0.000	0.000	0.000	0.000	0.000
141	B	139	LEU	0	0.001	-0.011	38.914	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	140	ALA	0	-0.008	0.009	41.474	0.000	0.000	0.000	0.000	0.000	0.000
143	B	141	VAL	0	0.003	0.008	40.775	0.000	0.000	0.000	0.000	0.000	0.000
144	B	142	LEU	0	0.001	-0.014	36.621	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	143	GLU	-1	-0.761	-0.877	40.492	-0.054	-0.054	0.000	0.000	0.000	0.000
146	B	144	ALA	0	-0.005	0.006	43.463	0.001	0.001	0.000	0.000	0.000	0.000
147	B	145	GLU	-1	-0.902	-0.972	39.223	-0.068	-0.068	0.000	0.000	0.000	0.000
148	B	146	ALA	0	-0.069	-0.023	40.148	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	147	ILE	0	-0.061	-0.008	41.141	0.001	0.001	0.000	0.000	0.000	0.000
150	B	148	ALA	0	-0.029	-0.036	42.004	0.001	0.001	0.000	0.000	0.000	0.000
151	B	149	GLU	-1	-0.780	-0.845	37.280	-0.083	-0.083	0.000	0.000	0.000	0.000
152	B	150	LEU	0	-0.009	0.000	34.499	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	151	ALA	0	0.004	-0.012	34.996	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	152	SER	0	-0.065	-0.014	35.998	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	153	HIS	0	0.022	0.007	30.980	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	154	PHE	0	-0.020	-0.011	26.423	0.002	0.002	0.000	0.000	0.000	0.000
157	B	155	ASP	-1	-0.745	-0.862	27.208	-0.132	-0.132	0.000	0.000	0.000	0.000
158	B	156	ILE	0	0.017	0.001	24.231	0.000	0.000	0.000	0.000	0.000	0.000
159	B	157	ALA	0	-0.026	0.002	27.061	0.002	0.002	0.000	0.000	0.000	0.000
160	B	158	ALA	0	0.025	0.025	30.233	0.004	0.004	0.000	0.000	0.000	0.000
161	B	159	ILE	0	-0.007	-0.003	23.939	0.003	0.003	0.000	0.000	0.000	0.000
162	B	160	SER	0	-0.006	-0.021	27.722	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	161	VAL	0	0.023	0.008	28.754	0.005	0.005	0.000	0.000	0.000	0.000
164	B	162	ALA	0	0.022	0.010	29.754	0.005	0.005	0.000	0.000	0.000	0.000
165	B	163	CYS	0	-0.062	-0.024	26.594	0.001	0.001	0.000	0.000	0.000	0.000
166	B	164	ALA	0	0.000	-0.005	29.234	0.005	0.005	0.000	0.000	0.000	0.000
167	B	165	LEU	0	0.001	0.002	31.997	0.005	0.005	0.000	0.000	0.000	0.000
168	B	166	GLY	0	0.006	0.007	31.599	0.004	0.004	0.000	0.000	0.000	0.000
169	B	167	TYR	0	-0.011	-0.029	30.087	0.005	0.005	0.000	0.000	0.000	0.000
170	B	168	LEU	0	0.015	0.010	32.317	0.005	0.005	0.000	0.000	0.000	0.000
171	B	169	ASP	-1	-0.765	-0.845	35.178	-0.062	-0.062	0.000	0.000	0.000	0.000
172	B	170	PHE	0	-0.091	-0.043	30.025	0.003	0.003	0.000	0.000	0.000	0.000
173	B	171	ARG	1	0.836	0.909	30.751	0.067	0.067	0.000	0.000	0.000	0.000
174	B	172	HIS	0	-0.044	-0.017	35.722	0.005	0.005	0.000	0.000	0.000	0.000
175	B	173	PRO	0	0.055	0.034	38.469	0.000	0.000	0.000	0.000	0.000	0.000
176	B	174	ASP	-1	-0.921	-0.958	40.814	-0.043	-0.043	0.000	0.000	0.000	0.000
177	B	175	LEU	0	-0.051	-0.048	39.936	0.001	0.001	0.000	0.000	0.000	0.000
178	B	176	GLU	-1	-0.985	-0.982	43.297	-0.045	-0.045	0.000	0.000	0.000	0.000
179	B	177	TRP	0	0.050	0.012	37.767	0.001	0.001	0.000	0.000	0.000	0.000
180	B	178	ARG	1	0.838	0.891	37.728	0.061	0.061	0.000	0.000	0.000	0.000
181	B	179	GLN	0	-0.046	-0.009	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	180	ASP	-1	-0.901	-0.948	46.809	-0.043	-0.043	0.000	0.000	0.000	0.000
183	B	181	HIS	1	0.782	0.891	43.575	0.050	0.050	0.000	0.000	0.000	0.000
184	B	182	PRO	0	0.056	0.026	44.070	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	183	GLN	0	0.012	-0.008	44.351	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	184	LEU	0	0.007	-0.002	38.001	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	185	ALA	0	-0.033	-0.021	39.712	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	186	ALA	0	-0.023	-0.005	40.471	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	187	TRP	0	0.053	0.020	33.034	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	188	TYR	0	0.019	-0.004	32.660	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	189	PHE	0	-0.034	-0.008	35.726	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	190	GLU	-1	-0.895	-0.934	36.033	-0.074	-0.074	0.000	0.000	0.000	0.000
193	B	191	ILE	0	-0.034	-0.019	31.606	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	192	SER	0	-0.030	-0.027	31.518	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	193	GLN	0	-0.092	-0.052	31.801	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	194	ARG	1	0.831	0.915	27.288	0.129	0.129	0.000	0.000	0.000	0.000
197	B	195	PRO	0	0.030	0.002	25.898	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	196	SER	0	-0.032	-0.030	23.665	0.001	0.001	0.000	0.000	0.000	0.000
199	B	197	MET	0	0.007	0.030	24.678	-0.010	-0.010	0.000	0.000	0.000	0.000
200	B	198	LEU	0	0.017	0.008	27.500	0.003	0.003	0.000	0.000	0.000	0.000
201	B	199	ALA	0	-0.019	-0.010	22.899	0.007	0.007	0.000	0.000	0.000	0.000
202	B	200	THR	0	-0.048	-0.027	21.860	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	201	ARG	1	0.863	0.937	24.411	0.091	0.091	0.000	0.000	0.000	0.000
204	B	202	PRO	0	0.026	0.029	26.882	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	203	PRO	0	-0.052	-0.034	27.163	0.004	0.004	0.000	0.000	0.000	0.000
206	B	204	NME	0	0.018	0.021	29.599	0.002	0.002	0.000	0.000	0.000	0.000
207	B	301	ACT	-1	-1.009	-1.003	41.797	-0.035	-0.035	0.000	0.000	0.000	0.000
208	B	302	GSF	-2	-1.838	-1.906	32.791	-0.094	-0.094	0.000	0.000	0.000	0.000

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