FMO DATABASE

FMODB ID: 3NR3L

Calculation Name: 5RGP-A-Xray146

Preferred Name:

Target Type:

Ligand Name: 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ligand 3-letter code: U1M

PDB ID: 5RGP

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	363
LigandResidueName	U1M
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4583532.613952
FMO2-HF: Nuclear repulsion	4456713.902352
FMO2-HF: Total energy	-126818.7116
FMO2-MP2: Total energy	-127174.538002

3D Structure

Snapshot

Ligand structure

U1M

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.
-47.1336	-30.2571	22.1698	-11.7016	-27.3447	-0.0120

Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1M )

Summations of interaction energy for fragment #305(A:404:U1M )

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.
-47.973	-30.993	22.172	-11.719	-27.433	0.013

Interaction energy analysis for fragmet #305(A:404:U1M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.105

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	0.844	0.910	37.610	-0.014	-0.014	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.061	0.044	34.983	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.029	0.008	29.849	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.960	0.968	27.265	-0.043	-0.043	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.896	0.957	22.325	0.058	0.058	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.002	23.945	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.027	19.870	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.009	21.406	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.002	21.481	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.032	-0.015	17.926	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.031	19.226	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.925	20.897	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.035	15.289	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.785	-0.865	16.439	0.467	0.467	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.039	-0.009	16.952	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.015	16.837	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.024	10.613	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	11.938	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.050	-0.024	8.254	0.249	0.249	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.012	-0.002	7.721	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.044	0.024	6.692	0.064	0.064	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.010	7.289	-0.552	-0.552	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.005	7.079	0.843	0.843	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.008	5.003	-1.429	-1.441	-0.001	-0.008	0.022	0.000
25	A	25	THR	0	-0.034	0.007	2.499	-0.016	3.225	2.826	-1.660	-4.408	0.013
26	A	26	THR	0	-0.010	-0.018	3.252	-4.522	-3.899	0.034	0.250	-0.908	0.002
27	A	27	LEU	0	-0.067	-0.038	2.343	-6.826	-3.499	2.518	-1.860	-3.986	-0.018
28	A	28	ASN	0	-0.039	-0.024	3.966	-1.436	-1.144	0.007	-0.053	-0.246	0.000
29	A	29	GLY	0	0.016	0.005	7.232	-0.445	-0.445	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.007	10.423	0.133	0.133	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.008	13.812	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.003	16.776	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.773	-0.871	20.049	0.075	0.075	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.857	-0.918	21.585	0.160	0.160	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.012	0.010	17.429	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.016	12.534	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.029	-0.021	13.609	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.005	8.193	0.265	0.265	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.029	5.316	0.072	0.072	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.840	0.899	7.545	1.370	1.370	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.027	2.467	-6.091	-4.232	3.990	-2.351	-3.499	-0.019
42	A	42	VAL	0	-0.007	-0.004	4.736	0.006	0.264	-0.001	-0.012	-0.244	0.000
43	A	43	ILE	0	-0.036	-0.024	5.688	1.353	1.353	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.095	-0.036	5.757	0.133	0.133	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.029	0.011	5.259	1.610	1.610	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.019	-0.034	3.615	-1.888	-1.190	0.012	-0.170	-0.540	0.001
47	A	47	GLU	-1	-0.860	-0.943	5.127	1.151	1.209	-0.001	-0.004	-0.053	0.000
48	A	48	ASP	-1	-0.800	-0.878	8.193	0.543	0.543	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.011	4.627	-0.584	-0.373	-0.001	-0.016	-0.193	0.000
50	A	50	LEU	0	-0.001	0.027	7.970	-0.415	-0.415	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.067	-0.043	11.232	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.057	9.600	0.201	0.201	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.000	0.009	12.433	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.046	-0.023	8.457	0.107	0.107	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.826	-0.905	13.515	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.827	-0.923	17.007	0.068	0.068	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	-0.021	10.671	0.074	0.074	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.039	-0.018	13.276	0.156	0.156	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.027	15.044	0.074	0.074	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.775	0.891	15.721	-0.185	-0.185	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.956	10.555	-1.074	-1.074	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.012	-0.008	16.271	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.006	16.598	0.054	0.054	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.049	0.037	16.739	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.024	13.636	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.011	10.841	0.201	0.201	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	-0.002	11.702	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.023	11.311	0.112	0.112	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	0.001	12.825	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.040	13.557	0.065	0.065	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.012	15.700	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.026	16.029	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	0.002	18.402	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	-0.007	14.425	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.011	-0.009	16.664	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.870	0.935	17.926	-0.289	-0.289	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.012	15.339	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.033	18.793	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.002	19.903	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.009	0.006	15.879	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.005	0.022	17.118	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.007	0.031	14.246	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.039	0.036	15.518	0.091	0.091	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.025	15.136	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	0.002	10.177	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.008	10.027	-0.348	-0.348	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.016	10.341	0.107	0.107	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.955	13.265	0.158	0.158	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.022	11.678	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.858	0.943	16.061	-0.119	-0.119	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	-0.003	17.388	0.037	0.037	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.824	-0.895	20.221	0.269	0.269	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.014	22.410	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.005	22.166	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	-0.008	19.513	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.009	22.230	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.863	0.929	20.662	-0.390	-0.390	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.040	0.023	22.318	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.069	-0.012	21.722	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.906	0.921	24.629	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.055	21.742	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.958	0.974	23.077	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.015	18.701	0.011	0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.004	20.242	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.903	16.631	0.515	0.515	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.024	17.855	0.033	0.033	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.013	20.888	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.007	21.155	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.000	21.926	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.031	-0.011	22.296	0.035	0.035	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.036	20.931	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.003	14.091	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.027	18.031	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.007	11.312	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.013	13.399	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.067	0.054	9.627	0.132	0.132	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.060	-0.016	8.514	-0.496	-0.496	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.035	5.835	1.243	1.243	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	-0.006	6.241	-0.590	-0.590	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.013	8.091	-0.328	-0.328	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.018	10.241	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.020	11.461	0.239	0.239	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.062	-0.022	11.271	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.008	-0.005	13.468	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.012	14.172	0.093	0.093	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.005	10.749	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.024	-0.005	17.064	0.038	0.038	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.012	0.005	15.349	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.033	0.013	17.963	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.030	14.827	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.818	17.201	0.353	0.353	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.007	19.462	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.055	0.006	17.988	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.024	16.801	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.013	13.658	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.007	11.368	0.123	0.123	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.948	12.816	0.238	0.238	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.001	11.371	0.085	0.085	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.057	-0.035	11.386	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.001	-0.005	6.093	0.093	0.093	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.048	6.568	-0.705	-0.705	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.029	0.007	2.876	-5.109	1.343	1.623	-2.439	-5.636	0.002
143	A	143	GLY	0	0.019	0.013	1.916	-10.024	-12.077	10.417	-3.866	-4.499	0.033
144	A	144	SER	0	0.021	0.005	2.960	-2.235	-3.197	0.628	1.839	-1.505	0.003
146	A	146	GLY	0	0.073	0.019	3.667	-0.846	0.850	0.031	-0.824	-0.902	0.000
147	A	147	SER	0	-0.037	-0.025	6.615	-0.346	-0.346	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.022	8.637	-0.522	-0.522	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.028	12.023	0.096	0.096	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.039	14.830	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.009	18.332	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.015	22.030	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.953	24.629	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.079	0.033	28.274	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.923	28.461	0.078	0.078	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	0.000	25.682	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.005	19.786	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.014	22.236	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.011	16.346	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.028	16.931	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.011	8.873	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.055	8.494	0.154	0.154	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.031	0.016	4.797	-1.247	-1.032	-0.001	-0.031	-0.182	0.000
164	A	164	HIS	0	-0.029	-0.016	4.396	-0.879	-0.804	-0.001	-0.021	-0.053	0.000
165	A	165	MET	0	0.005	-0.003	3.317	-4.995	-4.098	0.092	-0.476	-0.513	-0.004
166	A	166	GLU	-1	-0.871	-0.922	5.177	-0.253	-0.253	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.007	6.714	-0.275	-0.275	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.008	-0.009	10.154	0.107	0.107	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.022	-0.012	12.163	0.065	0.065	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.013	10.577	0.143	0.143	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.007	11.581	0.200	0.200	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.028	7.263	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.022	8.394	0.269	0.269	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.013	0.000	8.013	-0.687	-0.687	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.005	9.605	0.106	0.106	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.701	-0.833	12.137	-0.405	-0.405	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.019	13.716	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.920	-0.939	15.546	-0.218	-0.218	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.013	12.877	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.024	13.454	-0.080	-0.080	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.010	0.004	7.975	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.004	13.603	0.190	0.190	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.017	14.655	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.022	16.735	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	0.005	11.571	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.051	0.019	11.878	0.109	0.109	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.785	7.230	-2.097	-2.097	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.933	8.551	1.161	1.161	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.004	7.090	-0.741	-0.741	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.017	9.709	0.407	0.407	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	-0.002	13.036	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	-0.002	10.661	0.201	0.201	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.016	14.271	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.050	0.032	15.698	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.034	0.018	17.326	0.042	0.042	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	-0.004	20.452	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.831	-0.895	19.747	-0.405	-0.405	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.038	21.910	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.011	24.047	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	0.003	22.420	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.033	26.930	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.011	29.445	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.016	-0.024	25.172	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.020	29.007	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.003	30.838	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.027	31.153	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.035	-0.025	30.121	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.007	-0.005	32.235	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.031	35.608	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.009	33.506	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.015	0.009	35.428	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.020	0.020	36.827	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.018	-0.006	37.632	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.085	-0.055	36.049	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.014	39.147	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.833	-0.905	37.268	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.865	0.905	40.099	0.027	0.027	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.019	37.792	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.016	38.467	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.011	0.026	41.803	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.015	43.715	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.959	46.447	0.053	0.053	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.002	45.985	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.080	0.009	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.038	41.996	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.037	0.031	44.563	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.095	0.045	38.840	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	0.006	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.788	-0.853	41.551	-0.111	-0.111	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.014	35.203	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.016	-0.008	36.673	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.050	-0.006	36.973	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.005	37.374	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	0.007	33.588	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.009	33.131	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.885	0.968	33.270	0.143	0.143	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.002	-0.010	32.647	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.052	-0.019	27.874	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.024	0.007	28.268	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.852	-0.891	27.007	-0.272	-0.272	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	-0.002	29.827	0.017	0.017	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.002	32.604	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.047	0.006	33.996	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.006	-0.036	36.410	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.845	-0.910	34.726	-0.122	-0.122	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	0.006	30.587	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.010	-0.006	34.885	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.909	38.297	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.029	32.085	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.016	34.077	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.023	37.122	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.026	-0.021	38.110	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.045	0.033	34.629	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.020	39.328	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	-0.020	42.118	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.019	39.983	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.057	40.910	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.014	43.925	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.001	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.045	43.288	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.018	38.755	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.003	40.780	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.759	-0.837	43.001	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.011	0.017	38.316	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.046	-0.026	38.629	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.010	39.696	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	0.000	40.687	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	-0.007	33.737	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.834	0.900	37.486	0.094	0.094	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.893	-0.958	39.462	-0.099	-0.099	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.005	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.023	33.057	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.073	-0.034	36.424	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.062	-0.029	39.647	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.013	36.469	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.015	33.264	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.036	-0.012	37.647	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.015	37.492	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.875	0.963	38.402	0.080	0.080	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.020	-0.018	34.201	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.011	34.209	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.007	32.605	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.006	31.764	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.030	28.213	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	0.000	30.441	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.010	25.707	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.016	29.961	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.767	-0.821	25.573	-0.112	-0.112	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.818	23.992	-0.208	-0.208	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.789	-0.878	19.770	-0.209	-0.209	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.013	23.884	0.028	0.028	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.029	0.012	25.577	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	0.002	28.203	0.014	0.014	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.011	29.235	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.690	-0.764	25.782	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.005	29.048	0.014	0.014	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.024	0.011	32.180	0.008	0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.925	0.962	26.555	0.012	0.012	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.021	28.299	0.009	0.009	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.091	-0.051	31.883	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.033	-0.013	35.177	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.037	-0.001	33.848	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.039	32.130	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.927	-0.954	30.605	0.068	0.068	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.001	-0.030	23.914	0.006	0.006	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.025	-0.030	47.570	0.000	0.000	0.000	0.000	0.000	0.000
308	A	514	HOH	0	0.006	-0.003	28.531	0.002	0.002	0.000	0.000	0.000	0.000
309	A	523	HOH	0	-0.010	-0.022	17.947	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	528	HOH	0	-0.015	-0.011	20.899	0.010	0.010	0.000	0.000	0.000	0.000
311	A	531	HOH	0	-0.007	-0.027	11.507	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	534	HOH	0	-0.068	-0.051	19.613	0.007	0.007	0.000	0.000	0.000	0.000
313	A	537	HOH	0	0.024	0.009	15.802	0.031	0.031	0.000	0.000	0.000	0.000
314	A	539	HOH	0	-0.019	-0.022	24.951	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.002	0.001	45.007	0.000	0.000	0.000	0.000	0.000	0.000
316	A	550	HOH	0	0.003	-0.009	21.138	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	551	HOH	0	-0.059	-0.056	21.468	0.005	0.005	0.000	0.000	0.000	0.000
318	A	555	HOH	0	-0.072	-0.048	21.302	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	559	HOH	0	-0.027	-0.025	50.584	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	560	HOH	0	-0.045	-0.040	24.848	0.004	0.004	0.000	0.000	0.000	0.000
321	A	565	HOH	0	-0.047	-0.037	47.008	0.000	0.000	0.000	0.000	0.000	0.000
322	A	566	HOH	0	-0.035	-0.034	41.356	0.000	0.000	0.000	0.000	0.000	0.000
323	A	570	HOH	0	-0.016	-0.013	15.687	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	573	HOH	0	-0.024	-0.019	31.203	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	578	HOH	0	-0.036	-0.027	3.909	-0.509	-0.404	0.000	-0.017	-0.088	0.000
326	A	581	HOH	0	-0.047	-0.053	17.176	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	585	HOH	0	-0.028	-0.023	23.409	0.011	0.011	0.000	0.000	0.000	0.000
328	A	586	HOH	0	-0.024	-0.037	17.971	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	588	HOH	0	-0.030	-0.041	7.051	-0.248	-0.248	0.000	0.000	0.000	0.000
330	A	591	HOH	0	0.004	-0.004	45.878	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	596	HOH	0	-0.001	-0.005	12.280	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	597	HOH	0	-0.015	-0.025	12.831	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	599	HOH	0	0.006	-0.009	44.890	0.000	0.000	0.000	0.000	0.000	0.000
334	A	600	HOH	0	-0.030	-0.053	28.025	0.001	0.001	0.000	0.000	0.000	0.000
335	A	602	HOH	0	-0.032	-0.022	14.896	0.030	0.030	0.000	0.000	0.000	0.000
336	A	604	HOH	0	-0.023	-0.036	24.338	0.011	0.011	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.006	-0.003	21.147	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	608	HOH	0	-0.035	-0.033	18.079	0.021	0.021	0.000	0.000	0.000	0.000
339	A	610	HOH	0	-0.006	-0.004	22.790	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	623	HOH	0	-0.011	-0.003	17.028	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	628	HOH	0	-0.014	-0.017	10.016	-0.046	-0.046	0.000	0.000	0.000	0.000
342	A	632	HOH	0	-0.001	0.000	13.856	0.033	0.033	0.000	0.000	0.000	0.000
343	A	635	HOH	0	-0.024	-0.012	40.889	0.001	0.001	0.000	0.000	0.000	0.000
344	A	639	HOH	0	-0.019	-0.014	26.773	0.005	0.005	0.000	0.000	0.000	0.000
345	A	641	HOH	0	-0.004	-0.009	24.596	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	642	HOH	0	-0.033	-0.028	18.196	0.020	0.020	0.000	0.000	0.000	0.000
347	A	651	HOH	0	-0.020	-0.021	18.798	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	652	HOH	0	-0.007	-0.040	11.591	0.032	0.032	0.000	0.000	0.000	0.000
349	A	653	HOH	0	-0.015	-0.015	47.338	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	663	HOH	0	-0.023	-0.022	19.678	0.005	0.005	0.000	0.000	0.000	0.000
351	A	672	HOH	0	0.053	0.034	21.344	0.016	0.016	0.000	0.000	0.000	0.000
352	A	675	HOH	0	-0.004	-0.008	29.474	0.001	0.001	0.000	0.000	0.000	0.000
353	A	682	HOH	0	0.017	0.003	15.234	0.018	0.018	0.000	0.000	0.000	0.000
354	A	689	HOH	0	0.009	-0.004	44.895	0.001	0.001	0.000	0.000	0.000	0.000
355	A	698	HOH	0	-0.035	-0.031	39.867	0.001	0.001	0.000	0.000	0.000	0.000
356	A	700	HOH	0	-0.007	-0.004	22.631	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	706	HOH	0	0.008	-0.007	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	709	HOH	0	-0.025	-0.022	20.426	0.010	0.010	0.000	0.000	0.000	0.000
359	A	713	HOH	0	0.010	-0.005	31.028	0.001	0.001	0.000	0.000	0.000	0.000
360	A	718	HOH	0	-0.007	-0.019	14.283	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	792	HOH	0	0.024	0.013	21.952	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	797	HOH	0	-0.050	-0.038	18.700	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	815	HOH	0	0.035	0.026	42.633	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:U1M )