FMO DATABASE

FMODB ID: KRL43

Calculation Name: 5REW-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[(1r)-1-(naphthalen-1-yl)ethyl]acetamide

ligand 3-letter code: T4M

PDB ID: 5REW

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	OptHLSideSolv
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	339
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4458754.321778
FMO2-HF: Nuclear repulsion	4334363.905743
FMO2-HF: Total energy	-124390.416036
FMO2-MP2: Total energy	-124740.759587

3D Structure

Snapshot

Ligand structure

T4M

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.
-32.4743	-16.9579	13.0832	-5.7291	-22.8705	-0.0070

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4M )

Summations of interaction energy for fragment #305(A:404:T4M )

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.
-32.557	-17.04	13.085	-5.729	-22.871	0.007

Interaction energy analysis for fragmet #305(A:404:T4M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.109

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	0.846	0.911	36.576	-0.196	-0.196	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.054	0.040	33.660	0.012	0.012	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.032	0.008	28.377	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.965	25.865	-0.338	-0.338	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.957	21.069	-0.279	-0.279	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.004	22.692	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.026	18.844	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.012	20.437	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.007	20.539	0.066	0.066	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.023	17.550	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.031	19.022	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.863	0.922	20.720	-0.382	-0.382	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.020	15.140	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.902	16.072	1.085	1.085	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.054	-0.013	16.836	0.078	0.078	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.020	16.622	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.024	10.373	-0.101	-0.101	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.003	12.221	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.031	0.002	9.406	0.394	0.394	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	-0.009	8.788	-0.671	-0.671	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.015	7.925	0.938	0.938	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.060	-0.016	8.484	-0.478	-0.478	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.005	7.892	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.011	4.880	0.287	0.287	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.010	0.017	3.486	-1.824	0.455	0.270	-0.586	-1.963	0.003
26	A	26	THR	0	-0.017	-0.022	5.414	-0.905	-0.905	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.022	3.094	1.107	3.159	0.160	-0.622	-1.590	0.003
28	A	28	ASN	0	-0.069	-0.044	4.876	-4.083	-3.902	-0.001	-0.010	-0.169	0.000
29	A	29	GLY	0	0.022	0.009	7.324	-0.464	-0.464	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	-0.001	10.535	0.125	0.125	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.014	13.538	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.007	16.790	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.882	19.895	0.244	0.244	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.900	21.864	0.257	0.257	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.000	17.902	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.007	0.000	13.175	0.090	0.090	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.009	13.852	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.004	8.832	0.387	0.387	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.030	5.949	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.892	7.893	1.791	1.791	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.055	2.820	-1.825	0.823	0.374	-0.846	-2.176	-0.001
42	A	42	VAL	0	0.017	0.005	4.163	-1.610	-1.166	0.001	-0.040	-0.405	0.000
43	A	43	ILE	0	-0.063	-0.043	6.168	0.333	0.333	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.028	3.083	0.474	0.955	0.037	-0.089	-0.429	0.000
45	A	45	THR	0	0.035	0.009	2.843	-2.622	-0.796	0.538	-0.910	-1.454	-0.008
46	A	46	SER	0	-0.010	-0.037	2.598	-3.631	-2.054	1.905	-0.898	-2.584	-0.002
47	A	47	GLU	-1	-0.887	-0.938	3.208	-2.293	-2.542	0.107	0.469	-0.327	0.001
48	A	48	ASP	-1	-0.810	-0.887	5.198	-2.556	-2.556	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	-0.001	2.516	-0.926	0.146	0.820	-0.401	-1.491	0.003
50	A	50	LEU	0	0.009	0.028	5.283	0.471	0.506	-0.001	-0.001	-0.033	0.000
51	A	51	ASN	0	-0.097	-0.065	8.863	0.393	0.393	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.045	7.298	0.242	0.242	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.009	0.006	9.388	0.184	0.184	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.032	7.169	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.813	-0.899	11.637	-0.628	-0.628	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.928	14.367	-0.759	-0.759	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.033	-0.021	7.862	0.093	0.093	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.018	11.817	0.094	0.094	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	0.010	13.443	0.124	0.124	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.797	0.903	13.437	0.841	0.841	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.960	8.527	1.404	1.404	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.004	-0.008	14.726	0.045	0.045	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.019	16.614	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.043	17.948	0.080	0.080	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	-0.003	13.512	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.010	11.208	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.005	13.054	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.011	12.564	0.264	0.264	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.035	-0.018	13.934	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.030	14.417	0.246	0.246	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.014	16.312	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.013	17.001	0.189	0.189	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	-0.003	19.397	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.020	-0.003	15.747	0.132	0.132	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.004	17.544	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.955	19.267	-0.257	-0.257	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.019	16.607	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.035	20.040	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.006	21.108	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.882	0.938	15.913	0.323	0.323	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	0.000	17.613	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.022	13.746	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.010	15.834	0.087	0.087	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.025	15.845	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.026	11.074	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.017	0.021	10.814	-0.220	-0.220	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.017	10.687	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.954	13.483	0.256	0.256	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.026	12.800	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.924	17.071	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	-0.004	18.449	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.873	-0.936	21.294	0.286	0.286	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.016	23.154	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.004	22.806	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.003	-0.006	19.436	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	-0.002	22.394	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.859	0.925	20.773	-0.797	-0.797	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.017	22.075	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.003	21.511	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.922	24.390	-0.260	-0.260	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.069	-0.064	21.569	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.864	0.917	22.625	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.010	18.695	0.051	0.051	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	0.001	20.095	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.891	17.391	0.377	0.377	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.022	17.252	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.057	0.019	20.879	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.003	20.848	0.027	0.027	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	-0.006	21.350	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.059	-0.027	21.394	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.030	19.700	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.004	12.995	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.018	16.863	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.011	10.077	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.012	12.587	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.050	8.948	0.238	0.238	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.000	8.289	-0.682	-0.682	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.039	5.739	1.550	1.550	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	-0.002	6.894	-0.753	-0.753	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.021	8.518	-0.845	-0.845	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.021	10.535	-0.657	-0.657	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.017	11.219	0.422	0.422	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.076	-0.034	11.061	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.004	12.972	-0.249	-0.249	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.010	13.458	0.144	0.144	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	-0.005	9.394	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.011	0.013	15.783	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.002	13.813	0.044	0.044	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.016	16.474	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.026	14.647	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.816	16.765	0.034	0.034	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.014	19.086	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.021	17.970	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.025	17.035	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.016	13.594	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	-0.010	10.269	0.103	0.103	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.942	12.332	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.004	10.144	0.071	0.071	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.036	9.920	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.010	4.469	0.105	0.167	-0.001	-0.010	-0.051	0.000
141	A	141	LEU	0	0.049	0.044	5.772	-0.548	-0.548	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.013	2.689	-1.797	1.435	2.019	-1.561	-3.690	-0.013
143	A	143	GLY	0	0.047	0.023	2.109	-6.353	-6.913	5.596	-1.976	-3.060	0.022
144	A	144	SER	0	-0.017	-0.020	3.160	-2.443	-2.663	1.182	1.128	-2.091	-0.001
146	A	146	GLY	0	0.035	0.000	3.376	3.047	2.938	0.063	0.867	-0.820	0.001
147	A	147	SER	0	-0.043	-0.025	6.223	-0.610	-0.610	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.019	8.132	-0.682	-0.682	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.015	11.285	0.092	0.092	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.033	13.823	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.005	-0.015	17.446	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.004	21.062	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.825	-0.906	23.866	0.192	0.192	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.030	0.019	27.506	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.873	-0.930	27.580	0.299	0.299	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.005	0.021	25.202	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.004	19.417	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	-0.001	21.512	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.008	15.797	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.027	16.140	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.013	8.169	-0.143	-0.143	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.025	0.037	8.728	0.226	0.226	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.016	3.454	-1.286	-0.927	0.013	-0.070	-0.301	0.000
164	A	164	HIS	0	-0.006	0.003	5.330	-0.502	-0.433	-0.001	-0.018	-0.050	0.000
165	A	165	MET	0	0.010	0.013	3.920	-4.260	-3.922	0.004	-0.155	-0.187	-0.001
166	A	166	GLU	-1	-0.864	-0.914	5.341	0.957	0.957	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.013	6.746	-0.257	-0.257	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.003	10.178	0.178	0.178	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.015	12.064	0.074	0.074	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.004	0.013	10.396	0.113	0.113	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.001	11.402	0.164	0.164	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.031	7.028	-0.217	-0.217	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.021	8.364	0.207	0.207	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.000	8.122	-0.586	-0.586	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.005	10.106	0.038	0.038	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.847	12.788	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.030	-0.028	14.017	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.897	-0.930	16.048	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.005	14.022	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.017	14.590	-0.128	-0.128	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.021	8.547	0.066	0.066	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.043	-0.012	14.042	0.139	0.139	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.008	15.082	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.023	16.929	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.005	11.614	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.020	11.880	0.070	0.070	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.815	7.584	-2.340	-2.340	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.942	8.224	1.317	1.317	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	0.000	6.378	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.008	-0.019	8.487	0.294	0.294	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.002	11.872	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.012	10.180	0.174	0.174	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.015	14.009	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.040	0.026	15.744	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.008	17.447	0.028	0.028	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.014	20.512	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.878	19.907	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.043	21.852	0.021	0.021	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.010	23.885	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	0.000	21.768	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.031	26.373	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.010	28.699	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.018	-0.023	24.249	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.020	28.234	0.018	0.018	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.004	29.948	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.027	30.010	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.032	-0.023	28.940	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.005	31.051	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.026	34.455	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.012	32.127	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.005	34.106	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.019	35.480	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	0.000	36.256	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.055	34.654	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.014	37.699	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.830	-0.910	36.037	0.130	0.130	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.863	0.908	38.766	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.015	-0.008	36.778	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.005	37.275	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.009	0.023	40.726	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	0.005	42.891	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.950	45.474	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.026	-0.006	45.330	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	-0.008	45.164	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.047	-0.048	41.420	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.036	0.025	44.081	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.091	0.041	38.300	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	0.005	40.039	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.815	-0.873	41.436	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.019	34.717	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	0.002	36.300	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.030	0.004	36.957	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	-0.005	37.127	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.027	0.000	33.442	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.009	33.071	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.866	0.950	33.173	0.025	0.025	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.017	32.455	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.009	27.771	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.029	0.004	28.140	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.891	26.720	-0.123	-0.123	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.000	29.682	0.016	0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.008	32.226	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.007	-0.035	33.525	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.028	36.038	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.808	-0.881	34.171	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.009	30.417	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.010	34.304	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.904	37.665	0.019	0.019	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.068	-0.034	31.463	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.010	33.110	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.032	36.162	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.024	37.135	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.015	33.404	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.026	38.121	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.014	41.044	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.011	38.526	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.060	39.652	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.016	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	0.000	41.502	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.054	42.263	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.024	37.959	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.016	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.757	-0.832	42.255	0.029	0.029	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.015	37.296	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.032	37.921	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.020	38.991	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.016	-0.012	39.761	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.004	33.112	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.867	0.931	36.869	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.877	-0.955	38.920	0.011	0.011	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	-0.004	35.405	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.014	32.574	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.101	-0.042	36.050	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.039	39.368	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.022	36.036	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.018	32.479	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.013	36.744	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.033	0.020	36.472	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.868	0.957	37.286	-0.062	-0.062	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.020	0.001	32.824	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	0.004	32.966	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.024	-0.006	31.075	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.007	0.006	30.337	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.016	26.941	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.032	0.005	29.285	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.012	24.750	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.022	29.136	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.756	-0.826	24.352	0.208	0.208	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.717	-0.810	23.227	0.047	0.047	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.871	18.528	0.156	0.156	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.057	-0.023	22.701	0.045	0.045	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.055	0.031	24.333	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.001	26.926	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.008	28.096	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.805	24.487	0.237	0.237	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.002	27.700	0.017	0.017	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.061	0.034	30.684	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.963	25.266	-0.244	-0.244	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.017	-0.023	27.002	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.073	-0.039	30.730	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.094	-0.061	34.008	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.020	-0.005	32.761	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.038	30.792	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.914	-0.950	29.657	0.302	0.302	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.019	-0.030	22.592	0.009	0.009	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.031	-0.024	22.004	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	540	HOH	0	-0.030	-0.030	40.510	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	541	HOH	0	-0.060	-0.050	16.664	0.027	0.027	0.000	0.000	0.000	0.000
310	A	548	HOH	0	-0.007	-0.028	11.093	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	550	HOH	0	-0.047	-0.037	46.428	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	562	HOH	0	-0.038	-0.046	16.304	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	564	HOH	0	-0.019	-0.032	22.869	0.018	0.018	0.000	0.000	0.000	0.000
314	A	566	HOH	0	-0.027	-0.032	46.590	0.001	0.001	0.000	0.000	0.000	0.000
315	A	567	HOH	0	-0.047	-0.030	26.233	0.002	0.002	0.000	0.000	0.000	0.000
316	A	568	HOH	0	0.016	-0.007	21.495	0.011	0.011	0.000	0.000	0.000	0.000
317	A	581	HOH	0	0.002	-0.004	17.457	0.011	0.011	0.000	0.000	0.000	0.000
318	A	584	HOH	0	-0.027	-0.038	17.994	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	595	HOH	0	-0.007	-0.014	18.049	0.025	0.025	0.000	0.000	0.000	0.000
320	A	604	HOH	0	-0.017	-0.021	17.469	0.043	0.043	0.000	0.000	0.000	0.000
321	A	611	HOH	0	-0.044	-0.043	7.873	-0.091	-0.091	0.000	0.000	0.000	0.000
322	A	613	HOH	0	-0.009	-0.012	23.248	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	616	HOH	0	-0.014	-0.024	13.014	-0.053	-0.053	0.000	0.000	0.000	0.000
324	A	618	HOH	0	-0.012	-0.011	12.062	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	633	HOH	0	-0.013	-0.013	25.390	0.003	0.003	0.000	0.000	0.000	0.000
326	A	635	HOH	0	-0.024	-0.047	26.948	0.007	0.007	0.000	0.000	0.000	0.000
327	A	640	HOH	0	-0.016	-0.018	17.636	0.008	0.008	0.000	0.000	0.000	0.000
328	A	643	HOH	0	-0.004	-0.003	18.463	0.004	0.004	0.000	0.000	0.000	0.000
329	A	646	HOH	0	-0.007	-0.014	26.436	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	656	HOH	0	-0.023	-0.021	19.826	0.000	0.000	0.000	0.000	0.000	0.000
331	A	665	HOH	0	-0.028	-0.029	14.150	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	671	HOH	0	-0.003	-0.020	44.179	0.001	0.001	0.000	0.000	0.000	0.000
333	A	674	HOH	0	-0.015	-0.015	46.593	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	683	HOH	0	-0.001	-0.008	28.048	0.000	0.000	0.000	0.000	0.000	0.000
335	A	695	HOH	0	0.013	-0.003	43.516	0.002	0.002	0.000	0.000	0.000	0.000
336	A	708	HOH	0	-0.032	-0.031	38.602	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	715	HOH	0	-0.013	-0.017	30.653	0.005	0.005	0.000	0.000	0.000	0.000
338	A	793	HOH	0	-0.004	-0.004	22.875	0.002	0.002	0.000	0.000	0.000	0.000
339	A	818	HOH	0	0.035	0.027	43.009	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T4M )