FMO DATABASE

FMODB ID: MMY6Z

Calculation Name: 5RGM-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

ligand 3-letter code: U1D

PDB ID: 5RGM

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	372
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4611786.190117
FMO2-HF: Nuclear repulsion	4484475.146618
FMO2-HF: Total energy	-127311.043499
FMO2-MP2: Total energy	-127668.16694

3D Structure

Snapshot

Ligand structure

U1D

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-52.5781	-44.8882	39.2427	-10.0966	-36.8360	0.0421

Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1D )

Summations of interaction energy for fragment #305(A:404:U1D )

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.
-53.107	-45.394	39.243	-10.098	-36.856	-0.041

Interaction energy analysis for fragmet #305(A:404:U1D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.126 / q_NPA : -0.142

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].
1	A	1	SER	1	0.847	0.912	36.708	-0.100	-0.100	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.060	0.044	33.794	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.030	0.010	28.343	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.955	0.965	26.422	-0.262	-0.262	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.910	0.965	20.865	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	0.000	22.723	0.057	0.057	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.026	19.165	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.009	20.736	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.004	21.120	0.068	0.068	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.016	17.602	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.032	18.941	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.850	0.908	20.650	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.027	15.149	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.775	-0.869	16.188	0.710	0.710	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.049	-0.016	16.961	0.066	0.066	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.011	16.787	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.019	0.039	10.490	-0.183	-0.183	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.016	12.621	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.053	-0.025	9.621	0.259	0.259	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.013	-0.004	9.009	-0.337	-0.337	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.028	8.238	0.351	0.351	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	0.001	9.155	-0.234	-0.234	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	-0.003	9.945	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.010	10.020	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.008	4.343	1.085	1.270	-0.001	-0.010	-0.174	0.000
26	A	26	THR	0	-0.019	-0.027	5.631	-0.722	-0.722	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.067	-0.025	3.144	0.067	1.308	0.055	-0.327	-0.969	0.001
28	A	28	ASN	0	-0.032	-0.023	5.142	-1.834	-1.679	-0.001	-0.005	-0.148	0.000
29	A	29	GLY	0	0.020	0.007	7.772	-1.032	-1.032	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.011	10.924	0.359	0.359	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.007	13.922	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.006	17.225	0.090	0.090	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.752	-0.853	20.250	-0.353	-0.353	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.889	22.411	-0.252	-0.252	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.022	0.014	17.724	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.016	13.432	0.088	0.088	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.024	-0.022	13.780	-0.195	-0.195	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.031	0.010	8.904	0.485	0.485	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.031	5.124	0.196	0.196	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.903	7.145	4.316	4.316	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.048	-0.016	1.945	-17.055	-17.589	13.148	-4.565	-8.049	-0.040
42	A	42	VAL	0	0.019	0.006	5.303	0.372	0.372	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.046	-0.031	6.428	1.255	1.255	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.022	6.436	0.271	0.271	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	0.006	7.405	0.415	0.415	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.002	-0.033	5.303	-0.652	-0.374	-0.001	-0.034	-0.243	0.000
47	A	47	GLU	-1	-0.856	-0.938	5.631	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.813	-0.891	7.814	-1.511	-1.511	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.027	-0.005	2.280	-4.980	-2.370	3.518	-0.989	-5.139	0.001
50	A	50	LEU	0	0.007	0.025	4.248	-1.353	-1.123	-0.001	-0.031	-0.197	0.000
51	A	51	ASN	0	-0.074	-0.050	6.517	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.045	4.959	0.495	0.495	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.019	0.017	8.180	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.047	-0.027	4.376	-0.060	0.116	-0.001	-0.006	-0.169	0.000
55	A	55	GLU	-1	-0.871	-0.923	11.013	-1.249	-1.249	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.820	-0.917	14.572	-0.849	-0.849	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.030	-0.024	9.564	0.146	0.146	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.010	13.328	0.157	0.157	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.024	14.856	0.165	0.165	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.782	0.892	16.924	0.850	0.850	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.858	0.957	12.197	0.976	0.976	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.002	17.154	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.028	0.013	18.027	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.044	18.352	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.009	15.687	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.032	0.021	11.690	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.003	13.484	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.023	12.919	0.100	0.100	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.008	14.084	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.030	14.851	0.113	0.113	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.013	16.698	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.041	-0.027	17.367	0.124	0.124	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.002	19.985	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.041	-0.020	16.012	0.093	0.093	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	-0.009	17.887	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.910	0.966	19.403	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.011	16.879	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.038	20.305	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.003	21.142	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.005	0.008	16.359	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.014	0.027	17.071	0.050	0.050	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.025	11.886	-0.299	-0.299	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.036	0.038	14.025	0.242	0.242	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.030	12.871	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.009	0.022	7.401	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.016	8.363	-0.914	-0.914	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.025	10.607	0.267	0.267	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.958	12.815	1.107	1.107	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.012	13.014	0.041	0.041	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.839	0.918	16.963	0.402	0.402	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	0.000	18.609	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.949	21.464	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.016	23.607	0.022	0.022	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.001	23.191	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.020	-0.001	19.763	0.096	0.096	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.014	22.923	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.873	0.928	21.281	-0.401	-0.401	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.020	-0.013	22.333	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.056	-0.004	21.656	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.910	24.637	0.046	0.046	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.067	-0.052	21.709	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.965	0.979	22.856	0.294	0.294	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.017	18.826	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.019	-0.016	20.097	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.850	0.905	14.481	1.567	1.567	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.024	17.068	0.107	0.107	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.013	19.323	-0.135	-0.135	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.004	19.384	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	-0.003	20.442	0.062	0.062	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.053	-0.024	21.432	0.096	0.096	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.051	19.687	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.002	13.018	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.026	17.133	0.065	0.065	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.008	10.349	-0.164	-0.164	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.015	13.033	0.111	0.111	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.048	9.393	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.062	-0.024	8.212	-0.557	-0.557	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.071	0.038	5.506	1.440	1.440	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.007	7.237	-0.477	-0.477	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.027	8.877	-0.642	-0.642	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.022	10.761	-0.600	-0.600	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.011	11.260	0.446	0.446	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.015	10.966	0.078	0.078	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	-0.003	13.158	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.012	13.905	0.055	0.055	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.002	9.628	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.017	-0.009	15.968	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	0.004	13.889	0.075	0.075	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.012	16.560	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.033	13.623	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.818	16.281	0.594	0.594	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.002	17.801	-0.125	-0.125	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	0.011	15.843	-0.092	-0.092	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.034	13.974	-0.196	-0.196	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.006	11.280	-0.278	-0.278	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.007	10.173	0.217	0.217	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.935	11.792	0.227	0.227	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.005	9.863	0.096	0.096	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.034	10.045	0.203	0.203	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.012	4.526	-0.213	-0.176	-0.001	-0.006	-0.030	0.000
141	A	141	LEU	0	0.057	0.047	5.991	-0.364	-0.364	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.067	0.024	3.460	3.795	5.128	0.044	-0.415	-0.962	0.002
143	A	143	GLY	0	0.031	0.015	1.995	-6.269	-9.610	8.150	-2.131	-2.678	0.026
144	A	144	SER	0	-0.012	-0.015	2.698	-4.886	-6.418	2.209	1.453	-2.129	0.004
146	A	146	GLY	0	0.036	0.002	3.607	2.046	2.725	0.036	0.136	-0.850	0.001
147	A	147	SER	0	-0.044	-0.029	6.479	0.136	0.136	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.021	8.493	-1.011	-1.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.027	11.737	0.305	0.305	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.039	14.049	-0.125	-0.125	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.023	0.000	17.729	0.111	0.111	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.020	21.348	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.941	-0.956	24.199	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.082	0.034	27.792	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.919	28.107	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.003	0.007	25.527	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.003	19.703	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.006	21.813	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.052	0.017	16.222	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.014	16.179	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.044	0.008	7.858	-0.224	-0.224	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.049	8.652	0.276	0.276	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.028	0.013	3.505	-2.444	-1.933	0.014	-0.107	-0.418	0.000
164	A	164	HIS	0	-0.032	-0.023	3.988	-2.781	-2.361	0.000	-0.075	-0.346	0.000
165	A	165	MET	0	0.007	-0.006	2.185	-11.595	-9.728	5.289	-1.887	-5.269	-0.015
166	A	166	GLU	-1	-0.870	-0.915	3.705	2.993	3.517	0.007	-0.029	-0.502	0.000
167	A	167	LEU	0	-0.018	-0.005	4.487	-1.194	-1.055	-0.001	-0.012	-0.126	0.000
168	A	168	PRO	0	0.010	-0.014	6.208	0.699	0.699	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.025	-0.011	8.664	0.257	0.257	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.013	0.017	9.844	0.180	0.180	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.009	10.242	0.253	0.253	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.026	6.335	-0.648	-0.648	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.020	6.620	0.403	0.403	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.005	6.534	-1.466	-1.466	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.005	8.217	0.247	0.247	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.703	-0.830	10.829	-1.487	-1.487	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.014	13.297	-0.343	-0.343	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.882	-0.906	15.558	-0.993	-0.993	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.015	11.544	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.029	-0.030	11.137	-0.253	-0.253	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.011	0.004	4.809	0.038	0.038	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.014	10.919	0.535	0.535	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.020	11.549	-0.274	-0.274	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.020	11.908	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	0.008	7.042	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.063	0.031	5.760	0.244	0.244	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.776	2.634	-7.379	-6.571	0.415	-0.290	-0.933	0.000
188	A	188	ARG	1	0.886	0.938	2.481	2.846	2.864	2.445	-0.344	-2.120	-0.006
189	A	189	GLN	0	0.035	0.015	2.193	-7.069	-4.017	3.823	-1.982	-4.894	-0.014
190	A	190	THR	0	-0.039	-0.027	2.890	3.027	1.771	0.099	1.561	-0.404	-0.001
191	A	191	ALA	0	0.006	0.005	5.916	-0.251	-0.251	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	-0.001	4.462	0.382	0.471	-0.001	-0.003	-0.085	0.000
193	A	193	ALA	0	0.008	0.017	8.811	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.044	0.026	11.998	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.015	13.310	0.124	0.124	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.007	16.955	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.806	-0.879	17.846	-0.599	-0.599	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.038	19.622	0.060	0.060	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.012	22.653	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.040	-0.003	21.419	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.031	-0.027	25.951	0.046	0.046	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	0.003	28.430	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	-0.021	24.060	0.033	0.033	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.018	27.980	0.039	0.039	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.001	29.677	0.030	0.030	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.023	29.841	0.022	0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.011	-0.004	28.802	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.001	30.921	0.023	0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.037	34.334	0.011	0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.009	32.070	0.013	0.013	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.012	0.007	33.982	0.020	0.020	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.014	35.345	0.013	0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	0.001	36.251	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.092	-0.061	34.710	0.022	0.022	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.029	-0.009	37.706	0.014	0.014	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.837	-0.907	35.817	0.066	0.066	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.868	0.907	38.645	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.039	-0.020	36.424	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.027	0.014	37.069	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.029	40.505	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	0.008	42.583	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.927	0.953	45.198	0.032	0.032	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.034	-0.006	44.997	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	-0.003	44.939	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.042	40.851	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.035	0.027	42.912	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.061	0.030	37.136	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.001	38.499	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.797	-0.854	39.200	-0.162	-0.162	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.019	33.807	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	0.003	34.681	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.043	-0.001	34.597	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	-0.006	35.603	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.002	31.789	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.012	30.806	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.917	0.979	30.408	0.156	0.156	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.008	30.429	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.017	25.312	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.014	26.210	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.880	-0.898	24.909	-0.558	-0.558	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.006	0.019	27.929	0.043	0.043	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	0.012	30.733	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.009	-0.040	31.855	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.023	-0.013	34.541	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.784	-0.870	32.845	-0.323	-0.323	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.034	0.030	29.132	0.034	0.034	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.005	0.003	33.620	0.018	0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.903	37.043	-0.198	-0.198	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.045	-0.022	31.134	0.017	0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.010	32.948	0.017	0.017	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.024	35.997	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.021	37.009	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.028	33.259	0.013	0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.012	37.980	0.013	0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.017	40.801	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.015	38.627	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.068	-0.062	39.459	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.013	42.497	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	-0.001	41.527	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.046	42.061	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.044	0.015	37.724	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.001	39.761	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.751	-0.834	42.001	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.021	37.120	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.047	-0.030	37.592	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.015	38.666	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	0.000	39.430	0.009	0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.011	32.699	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.835	0.900	36.507	0.132	0.132	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.898	-0.959	38.313	-0.091	-0.091	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.003	35.085	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.020	32.074	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.039	35.346	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.033	38.306	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.020	35.394	0.014	0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.019	32.115	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.038	-0.017	36.472	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.010	36.231	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.852	0.942	37.127	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	-0.002	32.831	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.033	-0.002	32.822	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.005	31.093	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.040	-0.016	30.276	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.027	26.763	0.030	0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.006	29.035	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.015	24.643	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.019	28.891	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.767	-0.825	24.170	0.023	0.023	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.823	22.880	-0.306	-0.306	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.768	-0.867	18.455	-0.322	-0.322	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.011	22.611	0.046	0.046	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.040	0.025	24.311	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.000	26.925	0.035	0.035	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.013	28.012	0.025	0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.805	24.433	-0.139	-0.139	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.000	27.670	0.037	0.037	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.019	30.767	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.921	0.959	25.127	0.111	0.111	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.027	-0.033	27.029	0.036	0.036	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.044	30.813	0.024	0.024	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.040	-0.018	34.146	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.040	-0.005	33.018	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.054	-0.029	31.234	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.956	30.308	0.035	0.035	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.013	-0.037	22.678	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.023	-0.029	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	512	HOH	0	-0.031	-0.025	18.119	0.045	0.045	0.000	0.000	0.000	0.000
309	A	516	HOH	0	-0.017	-0.027	17.292	0.063	0.063	0.000	0.000	0.000	0.000
310	A	520	HOH	0	-0.020	-0.016	22.522	0.029	0.029	0.000	0.000	0.000	0.000
311	A	523	HOH	0	-0.009	-0.028	11.321	-0.136	-0.136	0.000	0.000	0.000	0.000
312	A	536	HOH	0	0.002	-0.007	22.816	0.014	0.014	0.000	0.000	0.000	0.000
313	A	537	HOH	0	-0.037	-0.032	16.785	0.033	0.033	0.000	0.000	0.000	0.000
314	A	544	HOH	0	0.023	0.012	27.388	0.014	0.014	0.000	0.000	0.000	0.000
315	A	547	HOH	0	-0.021	-0.016	12.520	-0.037	-0.037	0.000	0.000	0.000	0.000
316	A	548	HOH	0	-0.001	0.001	43.772	0.001	0.001	0.000	0.000	0.000	0.000
317	A	552	HOH	0	-0.026	-0.025	12.938	0.086	0.086	0.000	0.000	0.000	0.000
318	A	555	HOH	0	0.011	-0.005	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	556	HOH	0	-0.018	-0.020	21.455	-0.043	-0.043	0.000	0.000	0.000	0.000
320	A	558	HOH	0	-0.009	-0.021	18.194	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	563	HOH	0	-0.028	-0.016	38.109	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	564	HOH	0	-0.048	-0.037	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	565	HOH	0	-0.034	-0.027	10.295	0.059	0.059	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.006	-0.009	22.258	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	575	HOH	0	-0.012	-0.007	28.115	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	576	HOH	0	-0.007	-0.004	24.423	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	580	HOH	0	-0.002	-0.017	18.019	-0.038	-0.038	0.000	0.000	0.000	0.000
328	A	582	HOH	0	-0.022	-0.025	20.438	0.014	0.014	0.000	0.000	0.000	0.000
329	A	585	HOH	0	-0.017	-0.028	10.296	-0.194	-0.194	0.000	0.000	0.000	0.000
330	A	587	HOH	0	-0.029	-0.048	26.740	0.001	0.001	0.000	0.000	0.000	0.000
331	A	588	HOH	0	0.005	-0.002	13.907	-0.068	-0.068	0.000	0.000	0.000	0.000
332	A	589	HOH	0	-0.029	-0.019	22.214	0.028	0.028	0.000	0.000	0.000	0.000
333	A	590	HOH	0	-0.023	-0.036	5.117	-0.636	-0.612	-0.001	0.000	-0.022	0.000
334	A	593	HOH	0	0.000	-0.002	18.987	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	595	HOH	0	-0.011	-0.016	11.471	0.038	0.038	0.000	0.000	0.000	0.000
336	A	598	HOH	0	0.005	-0.004	44.488	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	599	HOH	0	-0.032	-0.032	40.222	0.001	0.001	0.000	0.000	0.000	0.000
338	A	601	HOH	0	-0.013	-0.020	17.789	0.040	0.040	0.000	0.000	0.000	0.000
339	A	605	HOH	0	-0.047	-0.052	16.048	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	610	HOH	0	-0.022	-0.034	22.907	0.022	0.022	0.000	0.000	0.000	0.000
341	A	616	HOH	0	-0.003	-0.012	20.139	0.021	0.021	0.000	0.000	0.000	0.000
342	A	619	HOH	0	-0.020	-0.014	25.530	0.008	0.008	0.000	0.000	0.000	0.000
343	A	624	HOH	0	-0.004	-0.007	39.819	0.006	0.006	0.000	0.000	0.000	0.000
344	A	629	HOH	0	-0.004	-0.009	23.397	0.007	0.007	0.000	0.000	0.000	0.000
345	A	630	HOH	0	0.008	-0.004	17.821	0.003	0.003	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.072	-0.046	20.940	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.001	-0.015	10.202	0.188	0.188	0.000	0.000	0.000	0.000
348	A	649	HOH	0	-0.022	-0.021	20.251	0.026	0.026	0.000	0.000	0.000	0.000
349	A	650	HOH	0	0.040	0.026	22.480	0.008	0.008	0.000	0.000	0.000	0.000
350	A	658	HOH	0	0.001	-0.005	42.468	0.002	0.002	0.000	0.000	0.000	0.000
351	A	659	HOH	0	-0.004	0.000	24.260	0.015	0.015	0.000	0.000	0.000	0.000
352	A	660	HOH	0	-0.015	-0.013	46.369	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	668	HOH	0	0.015	0.011	8.973	0.008	0.008	0.000	0.000	0.000	0.000
354	A	675	HOH	0	-0.033	-0.032	14.567	-0.036	-0.036	0.000	0.000	0.000	0.000
355	A	684	HOH	0	0.010	0.005	13.369	-0.113	-0.113	0.000	0.000	0.000	0.000
356	A	685	HOH	0	-0.014	-0.026	29.975	0.001	0.001	0.000	0.000	0.000	0.000
357	A	689	HOH	0	0.003	-0.006	20.976	0.030	0.030	0.000	0.000	0.000	0.000
358	A	697	HOH	0	0.006	-0.008	10.774	-0.142	-0.142	0.000	0.000	0.000	0.000
359	A	700	HOH	0	-0.018	-0.017	12.373	0.097	0.097	0.000	0.000	0.000	0.000
360	A	701	HOH	0	0.001	-0.034	6.897	0.106	0.106	0.000	0.000	0.000	0.000
361	A	705	HOH	0	-0.003	-0.017	42.816	0.001	0.001	0.000	0.000	0.000	0.000
362	A	744	HOH	0	0.011	0.005	41.391	0.001	0.001	0.000	0.000	0.000	0.000
363	A	747	HOH	0	-0.030	-0.022	22.095	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	765	HOH	0	-0.002	-0.009	19.189	0.000	0.000	0.000	0.000	0.000	0.000
365	A	774	HOH	0	-0.013	-0.025	27.066	0.010	0.010	0.000	0.000	0.000	0.000
366	A	786	HOH	0	-0.041	-0.030	30.013	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	788	HOH	0	0.023	0.013	23.651	0.003	0.003	0.000	0.000	0.000	0.000
368	A	797	HOH	0	-0.033	-0.025	21.515	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	800	HOH	0	-0.051	-0.037	17.795	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	802	HOH	0	0.006	-0.010	28.749	0.012	0.012	0.000	0.000	0.000	0.000
371	A	803	HOH	0	-0.021	-0.021	25.990	0.004	0.004	0.000	0.000	0.000	0.000
372	A	812	HOH	0	0.009	0.003	41.832	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1D )