FMO DATABASE

FMODB ID: N119Q

Calculation Name: 7SDR-C-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-({methyl[(1r)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol

ligand 3-letter code: JW9

PDB ID: 7SDR

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-18

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, 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	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandCharge	JW9=1,CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4654157.856425
FMO2-HF: Nuclear repulsion	4525861.213581
FMO2-HF: Total energy	-128296.642844
FMO2-MP2: Total energy	-128662.01589

3D Structure

Snapshot

Ligand structure

JW9

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.
-175.810	-137.973	59.164	-32.683	-64.320	0.225

Interactive mode: IFIE and PIEDA for fragment #333(C:501:JW9 )

Summations of interaction energy for fragment #333(C:501:JW9 )

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.
-175.81	-137.973	59.164	-32.683	-64.32	-0.225

Interaction energy analysis for fragmet #333(C:501:JW9 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.883

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	C	4	THR	0	0.001	-0.011	44.980	0.049	0.049	0.000	0.000	0.000	0.000
2	C	5	ILE	0	-0.082	-0.032	39.627	0.084	0.084	0.000	0.000	0.000	0.000
3	C	6	LYS	1	0.865	0.932	41.719	6.939	6.939	0.000	0.000	0.000	0.000
4	C	7	VAL	0	-0.016	-0.001	36.691	-0.063	-0.063	0.000	0.000	0.000	0.000
5	C	8	PHE	0	0.009	0.006	35.856	0.197	0.197	0.000	0.000	0.000	0.000
6	C	9	THR	0	0.009	0.011	33.320	-0.153	-0.153	0.000	0.000	0.000	0.000
7	C	10	THR	0	0.042	0.014	29.565	0.042	0.042	0.000	0.000	0.000	0.000
8	C	11	VAL	0	0.036	0.015	27.776	-0.200	-0.200	0.000	0.000	0.000	0.000
9	C	12	ASP	-1	-0.725	-0.848	26.743	-10.005	-10.005	0.000	0.000	0.000	0.000
10	C	13	ASN	0	-0.086	-0.048	28.349	0.013	0.013	0.000	0.000	0.000	0.000
11	C	14	ILE	0	-0.060	-0.013	30.087	0.066	0.066	0.000	0.000	0.000	0.000
12	C	15	ASN	0	-0.048	-0.032	32.634	0.522	0.522	0.000	0.000	0.000	0.000
13	C	16	LEU	0	-0.055	-0.016	33.560	-0.170	-0.170	0.000	0.000	0.000	0.000
14	C	17	HIS	0	-0.029	-0.019	34.775	0.420	0.420	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.015	-0.029	37.900	-0.117	-0.117	0.000	0.000	0.000	0.000
16	C	19	GLN	0	-0.005	0.011	37.399	0.210	0.210	0.000	0.000	0.000	0.000
17	C	20	VAL	0	-0.023	-0.019	40.786	0.015	0.015	0.000	0.000	0.000	0.000
18	C	21	VAL	0	-0.010	0.002	38.259	-0.045	-0.045	0.000	0.000	0.000	0.000
19	C	22	ASP	-1	-0.752	-0.873	41.635	-6.447	-6.447	0.000	0.000	0.000	0.000
20	C	23	MET	0	-0.047	-0.023	41.765	-0.086	-0.086	0.000	0.000	0.000	0.000
21	C	24	SER	0	-0.081	-0.050	42.305	-0.065	-0.065	0.000	0.000	0.000	0.000
22	C	25	MET	0	0.004	0.008	39.950	-0.102	-0.102	0.000	0.000	0.000	0.000
23	C	26	THR	0	-0.039	-0.035	34.746	-0.012	-0.012	0.000	0.000	0.000	0.000
24	C	27	TYR	0	0.064	0.002	33.145	0.146	0.146	0.000	0.000	0.000	0.000
25	C	28	GLY	0	-0.002	-0.003	32.483	-0.031	-0.031	0.000	0.000	0.000	0.000
26	C	29	GLN	0	-0.067	-0.026	33.295	-0.022	-0.022	0.000	0.000	0.000	0.000
27	C	30	GLN	0	-0.021	0.006	36.734	0.180	0.180	0.000	0.000	0.000	0.000
28	C	31	PHE	0	0.039	0.003	33.410	0.079	0.079	0.000	0.000	0.000	0.000
29	C	32	GLY	0	0.043	0.038	31.705	-0.148	-0.148	0.000	0.000	0.000	0.000
30	C	33	PRO	0	-0.034	-0.038	26.472	0.028	0.028	0.000	0.000	0.000	0.000
31	C	34	THR	0	0.012	0.008	28.362	0.090	0.090	0.000	0.000	0.000	0.000
32	C	35	TYR	0	-0.053	-0.033	23.289	-0.196	-0.196	0.000	0.000	0.000	0.000
33	C	36	LEU	0	0.021	0.024	27.146	0.220	0.220	0.000	0.000	0.000	0.000
34	C	37	ASP	-1	-0.885	-0.941	25.976	-10.388	-10.388	0.000	0.000	0.000	0.000
35	C	38	GLY	0	0.045	0.010	22.446	-0.346	-0.346	0.000	0.000	0.000	0.000
36	C	39	ALA	0	-0.089	-0.034	22.517	-0.349	-0.349	0.000	0.000	0.000	0.000
37	C	40	ASP	-1	-0.817	-0.890	23.941	-10.224	-10.224	0.000	0.000	0.000	0.000
38	C	41	VAL	0	-0.009	-0.012	25.777	0.157	0.157	0.000	0.000	0.000	0.000
39	C	42	THR	0	0.015	-0.004	27.532	0.385	0.385	0.000	0.000	0.000	0.000
40	C	43	LYS	1	0.912	0.937	27.025	10.093	10.093	0.000	0.000	0.000	0.000
41	C	44	ILE	0	-0.022	0.004	30.661	0.188	0.188	0.000	0.000	0.000	0.000
42	C	45	LYS	1	0.892	0.941	33.884	7.071	7.071	0.000	0.000	0.000	0.000
43	C	46	PRO	0	0.012	0.010	37.225	-0.098	-0.098	0.000	0.000	0.000	0.000
44	C	47	HIS	0	0.040	0.027	35.661	0.274	0.274	0.000	0.000	0.000	0.000
45	C	48	ASN	0	0.058	0.009	39.335	-0.060	-0.060	0.000	0.000	0.000	0.000
46	C	49	SER	0	-0.041	-0.018	37.921	0.007	0.007	0.000	0.000	0.000	0.000
47	C	50	HIS	0	0.012	0.012	34.326	-0.054	-0.054	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.781	-0.873	37.826	-6.991	-6.991	0.000	0.000	0.000	0.000
49	C	52	GLY	0	-0.037	-0.020	39.855	-0.039	-0.039	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.902	0.963	34.214	8.296	8.296	0.000	0.000	0.000	0.000
51	C	54	THR	0	0.024	0.008	31.235	0.234	0.234	0.000	0.000	0.000	0.000
52	C	55	PHE	0	-0.045	-0.022	30.563	-0.257	-0.257	0.000	0.000	0.000	0.000
53	C	56	TYR	0	0.031	0.007	25.810	0.102	0.102	0.000	0.000	0.000	0.000
54	C	57	VAL	0	-0.005	-0.005	28.502	0.061	0.061	0.000	0.000	0.000	0.000
55	C	58	LEU	0	0.000	-0.005	24.164	-0.250	-0.250	0.000	0.000	0.000	0.000
56	C	59	PRO	0	0.014	0.003	26.674	0.270	0.270	0.000	0.000	0.000	0.000
57	C	60	ASN	0	-0.060	-0.016	29.782	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	61	ASP	-1	-0.754	-0.884	32.466	-7.875	-7.875	0.000	0.000	0.000	0.000
59	C	62	ASP	-1	-0.853	-0.925	33.768	-8.428	-8.428	0.000	0.000	0.000	0.000
60	C	63	THR	0	-0.037	-0.022	34.828	-0.083	-0.083	0.000	0.000	0.000	0.000
61	C	64	LEU	0	0.009	0.012	31.464	-0.247	-0.247	0.000	0.000	0.000	0.000
62	C	65	ARG	1	0.806	0.888	29.883	8.321	8.321	0.000	0.000	0.000	0.000
63	C	66	VAL	0	-0.007	0.007	29.802	-0.368	-0.368	0.000	0.000	0.000	0.000
64	C	67	GLU	-1	-0.773	-0.877	31.139	-8.873	-8.873	0.000	0.000	0.000	0.000
65	C	68	ALA	0	-0.017	-0.018	26.430	-0.302	-0.302	0.000	0.000	0.000	0.000
66	C	69	PHE	0	-0.052	-0.025	25.285	-0.498	-0.498	0.000	0.000	0.000	0.000
67	C	70	GLU	-1	-0.908	-0.962	26.893	-9.383	-9.383	0.000	0.000	0.000	0.000
68	C	71	TYR	0	-0.036	-0.040	25.526	-0.347	-0.347	0.000	0.000	0.000	0.000
69	C	72	TYR	0	-0.060	-0.066	21.895	-0.595	-0.595	0.000	0.000	0.000	0.000
70	C	73	HIS	0	-0.055	0.000	21.977	-0.742	-0.742	0.000	0.000	0.000	0.000
71	C	74	THR	0	0.023	-0.005	19.873	-0.328	-0.328	0.000	0.000	0.000	0.000
72	C	75	THR	0	0.047	0.024	22.534	0.169	0.169	0.000	0.000	0.000	0.000
73	C	76	ASP	-1	-0.806	-0.837	17.972	-13.900	-13.900	0.000	0.000	0.000	0.000
74	C	77	PRO	0	0.039	0.011	21.626	-0.048	-0.048	0.000	0.000	0.000	0.000
75	C	78	SER	0	-0.072	-0.057	18.171	-0.111	-0.111	0.000	0.000	0.000	0.000
76	C	79	PHE	0	0.009	0.005	16.992	-0.313	-0.313	0.000	0.000	0.000	0.000
77	C	80	LEU	0	0.031	0.017	18.878	-0.425	-0.425	0.000	0.000	0.000	0.000
78	C	81	GLY	0	0.053	0.026	20.432	-0.078	-0.078	0.000	0.000	0.000	0.000
79	C	82	ARG	1	0.801	0.888	13.677	16.283	16.283	0.000	0.000	0.000	0.000
80	C	83	TYR	0	0.005	-0.021	16.073	-0.622	-0.622	0.000	0.000	0.000	0.000
81	C	84	MET	0	0.001	0.016	17.895	-0.125	-0.125	0.000	0.000	0.000	0.000
82	C	85	SER	0	-0.034	-0.031	16.255	0.102	0.102	0.000	0.000	0.000	0.000
83	C	86	ALA	0	0.013	0.014	14.061	-0.128	-0.128	0.000	0.000	0.000	0.000
84	C	87	LEU	0	0.045	0.025	15.524	-0.219	-0.219	0.000	0.000	0.000	0.000
85	C	88	ASN	0	-0.017	-0.007	18.733	0.498	0.498	0.000	0.000	0.000	0.000
86	C	89	HIS	0	-0.048	-0.027	15.440	0.539	0.539	0.000	0.000	0.000	0.000
87	C	90	THR	0	0.017	-0.006	14.756	0.377	0.377	0.000	0.000	0.000	0.000
88	C	91	LYS	1	0.865	0.937	17.315	11.822	11.822	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.831	0.910	19.843	13.534	13.534	0.000	0.000	0.000	0.000
90	C	93	TRP	0	-0.062	-0.030	11.755	-0.085	-0.085	0.000	0.000	0.000	0.000
91	C	94	LYS	1	0.907	0.950	19.176	13.120	13.120	0.000	0.000	0.000	0.000
92	C	95	TYR	0	0.041	-0.008	17.495	-1.094	-1.094	0.000	0.000	0.000	0.000
93	C	96	PRO	0	-0.016	0.004	19.808	0.547	0.547	0.000	0.000	0.000	0.000
94	C	97	GLN	0	0.042	0.007	21.267	-0.520	-0.520	0.000	0.000	0.000	0.000
95	C	98	VAL	0	-0.005	-0.008	19.639	0.353	0.353	0.000	0.000	0.000	0.000
96	C	99	ASN	0	-0.020	-0.005	21.092	-0.597	-0.597	0.000	0.000	0.000	0.000
97	C	100	GLY	0	0.011	0.001	22.891	-0.108	-0.108	0.000	0.000	0.000	0.000
98	C	101	LEU	0	-0.026	0.008	18.441	0.099	0.099	0.000	0.000	0.000	0.000
99	C	102	THR	0	0.023	0.007	19.858	0.254	0.254	0.000	0.000	0.000	0.000
100	C	103	SER	0	0.000	-0.015	16.378	-1.332	-1.332	0.000	0.000	0.000	0.000
101	C	104	ILE	0	-0.011	-0.015	13.833	0.724	0.724	0.000	0.000	0.000	0.000
102	C	105	LYS	1	0.916	0.969	15.819	14.360	14.360	0.000	0.000	0.000	0.000
103	C	106	TRP	0	0.034	0.029	10.648	1.031	1.031	0.000	0.000	0.000	0.000
104	C	107	ALA	0	-0.004	-0.015	13.866	1.488	1.488	0.000	0.000	0.000	0.000
105	C	108	ASP	-1	-0.805	-0.868	11.760	-19.530	-19.530	0.000	0.000	0.000	0.000
106	C	109	ASN	0	-0.014	-0.006	6.872	-1.096	-1.096	0.000	0.000	0.000	0.000
107	C	110	ASN	0	0.039	0.027	7.927	-3.799	-3.799	0.000	0.000	0.000	0.000
108	C	111	CYS	0	-0.002	0.015	7.711	-0.652	-0.652	0.000	0.000	0.000	0.000
109	C	112	TYR	0	0.010	-0.001	5.363	0.240	0.240	0.000	0.000	0.000	0.000
110	C	113	LEU	0	0.032	0.018	7.058	1.597	1.597	0.000	0.000	0.000	0.000
111	C	114	ALA	0	0.004	0.006	10.592	1.687	1.687	0.000	0.000	0.000	0.000
112	C	115	THR	0	0.007	-0.004	7.960	1.747	1.747	0.000	0.000	0.000	0.000
113	C	116	ALA	0	0.005	0.010	9.721	1.236	1.236	0.000	0.000	0.000	0.000
114	C	117	LEU	0	0.041	0.014	11.191	1.572	1.572	0.000	0.000	0.000	0.000
115	C	118	LEU	0	-0.007	-0.003	13.501	1.331	1.331	0.000	0.000	0.000	0.000
116	C	119	THR	0	-0.029	-0.023	11.945	1.138	1.138	0.000	0.000	0.000	0.000
117	C	120	LEU	0	0.013	0.003	14.568	1.080	1.080	0.000	0.000	0.000	0.000
118	C	121	GLN	0	-0.082	-0.023	16.838	1.737	1.737	0.000	0.000	0.000	0.000
119	C	122	GLN	0	-0.046	-0.033	16.456	1.488	1.488	0.000	0.000	0.000	0.000
120	C	123	ILE	0	-0.036	0.001	15.390	0.196	0.196	0.000	0.000	0.000	0.000
121	C	124	GLU	-1	-0.926	-0.963	19.339	-11.631	-11.631	0.000	0.000	0.000	0.000
122	C	125	LEU	0	0.007	-0.007	17.400	-0.219	-0.219	0.000	0.000	0.000	0.000
123	C	126	LYS	1	0.891	0.959	21.370	11.711	11.711	0.000	0.000	0.000	0.000
124	C	127	PHE	0	0.030	0.001	17.538	-0.270	-0.270	0.000	0.000	0.000	0.000
125	C	128	ASN	0	0.030	0.012	22.694	0.873	0.873	0.000	0.000	0.000	0.000
126	C	129	PRO	0	0.078	0.043	20.962	0.402	0.402	0.000	0.000	0.000	0.000
127	C	130	PRO	0	-0.014	0.007	24.202	-0.313	-0.313	0.000	0.000	0.000	0.000
128	C	131	ALA	0	0.049	0.042	22.626	-0.119	-0.119	0.000	0.000	0.000	0.000
129	C	132	LEU	0	-0.048	-0.029	17.925	-0.309	-0.309	0.000	0.000	0.000	0.000
130	C	133	GLN	0	-0.029	-0.022	21.927	-0.194	-0.194	0.000	0.000	0.000	0.000
131	C	134	ASP	-1	-0.790	-0.873	25.194	-10.848	-10.848	0.000	0.000	0.000	0.000
132	C	135	ALA	0	-0.041	-0.028	21.418	0.016	0.016	0.000	0.000	0.000	0.000
133	C	136	TYR	0	-0.034	-0.027	19.586	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	137	TYR	0	0.003	-0.011	22.409	-0.095	-0.095	0.000	0.000	0.000	0.000
135	C	138	ARG	1	0.807	0.890	24.746	11.331	11.331	0.000	0.000	0.000	0.000
136	C	139	ALA	0	0.025	0.013	20.320	0.014	0.014	0.000	0.000	0.000	0.000
137	C	140	ARG	1	0.881	0.956	22.475	12.806	12.806	0.000	0.000	0.000	0.000
138	C	141	ALA	0	0.008	0.016	23.791	0.228	0.228	0.000	0.000	0.000	0.000
139	C	142	GLY	0	0.011	0.010	23.931	0.336	0.336	0.000	0.000	0.000	0.000
140	C	143	GLU	-1	-0.884	-0.911	24.092	-11.218	-11.218	0.000	0.000	0.000	0.000
141	C	144	ALA	0	0.034	0.006	19.276	0.021	0.021	0.000	0.000	0.000	0.000
142	C	145	ALA	0	0.000	0.020	18.877	-0.673	-0.673	0.000	0.000	0.000	0.000
143	C	146	ASN	0	0.060	0.041	18.497	-0.557	-0.557	0.000	0.000	0.000	0.000
144	C	147	PHE	0	0.059	0.045	17.113	-0.426	-0.426	0.000	0.000	0.000	0.000
145	C	148	CYS	0	-0.019	-0.017	14.493	-0.936	-0.936	0.000	0.000	0.000	0.000
146	C	149	ALA	0	-0.033	-0.003	13.917	-1.029	-1.029	0.000	0.000	0.000	0.000
147	C	150	LEU	0	0.037	0.021	15.109	-0.392	-0.392	0.000	0.000	0.000	0.000
148	C	151	ILE	0	-0.015	0.003	11.273	-0.470	-0.470	0.000	0.000	0.000	0.000
149	C	152	LEU	0	-0.007	-0.003	8.989	-0.746	-0.746	0.000	0.000	0.000	0.000
150	C	153	ALA	0	0.018	0.024	11.354	-0.445	-0.445	0.000	0.000	0.000	0.000
151	C	154	TYR	0	-0.022	-0.051	13.924	0.054	0.054	0.000	0.000	0.000	0.000
152	C	155	CYS	0	-0.072	-0.017	8.822	-0.438	-0.438	0.000	0.000	0.000	0.000
153	C	156	ASN	0	-0.048	-0.021	9.246	-1.082	-1.082	0.000	0.000	0.000	0.000
154	C	157	LYS	1	0.827	0.926	2.143	30.449	31.012	2.877	-1.400	-2.040	0.021
155	C	158	THR	0	-0.008	-0.001	7.810	1.873	1.873	0.000	0.000	0.000	0.000
156	C	159	VAL	0	0.037	0.018	8.061	-2.218	-2.218	0.000	0.000	0.000	0.000
157	C	160	GLY	0	-0.020	0.001	9.445	1.035	1.035	0.000	0.000	0.000	0.000
158	C	161	GLU	-1	-0.939	-0.950	4.472	-28.660	-28.568	-0.001	-0.003	-0.089	0.000
159	C	162	LEU	0	0.014	0.035	2.371	-0.928	0.949	1.591	-0.827	-2.641	-0.001
160	C	163	GLY	0	0.042	0.019	1.875	-16.250	-15.571	8.568	-4.980	-4.267	-0.046
161	C	164	ASP	-1	-0.760	-0.863	1.752	-123.062	-121.347	23.063	-11.016	-13.762	-0.112
162	C	165	VAL	0	0.014	0.014	3.115	10.799	10.753	0.114	0.580	-0.648	0.000
163	C	166	ARG	1	0.886	0.933	4.088	48.600	48.999	-0.001	-0.019	-0.379	0.000
164	C	167	GLU	-1	-0.810	-0.882	2.768	-40.971	-38.315	0.313	-1.328	-1.641	-0.018
165	C	168	THR	0	0.000	-0.027	6.494	5.600	5.600	0.000	0.000	0.000	0.000
166	C	169	MET	0	-0.031	-0.014	8.603	3.471	3.471	0.000	0.000	0.000	0.000
167	C	170	SER	0	-0.050	-0.024	9.193	2.785	2.785	0.000	0.000	0.000	0.000
168	C	171	TYR	0	0.035	0.010	7.472	2.564	2.564	0.000	0.000	0.000	0.000
169	C	172	LEU	0	-0.007	-0.007	12.124	1.724	1.724	0.000	0.000	0.000	0.000
170	C	173	PHE	0	-0.011	-0.026	13.578	1.249	1.249	0.000	0.000	0.000	0.000
171	C	174	GLN	0	-0.045	-0.014	13.194	1.740	1.740	0.000	0.000	0.000	0.000
172	C	175	HIS	0	0.002	0.018	16.649	1.184	1.184	0.000	0.000	0.000	0.000
173	C	176	ALA	0	-0.029	-0.023	19.298	0.515	0.515	0.000	0.000	0.000	0.000
174	C	177	ASN	0	-0.085	-0.033	20.870	0.235	0.235	0.000	0.000	0.000	0.000
175	C	178	LEU	0	0.035	-0.001	18.735	-0.147	-0.147	0.000	0.000	0.000	0.000
176	C	179	ASP	-1	-0.872	-0.933	23.414	-11.437	-11.437	0.000	0.000	0.000	0.000
177	C	180	SER	0	-0.040	-0.034	26.799	0.410	0.410	0.000	0.000	0.000	0.000
178	C	181	CYS	0	-0.072	-0.016	21.846	0.082	0.082	0.000	0.000	0.000	0.000
179	C	182	LYS	1	0.886	0.949	24.287	10.485	10.485	0.000	0.000	0.000	0.000
180	C	183	ARG	1	0.832	0.921	15.734	15.844	15.844	0.000	0.000	0.000	0.000
181	C	184	VAL	0	-0.003	0.002	22.722	0.122	0.122	0.000	0.000	0.000	0.000
182	C	185	LEU	0	0.004	0.005	18.386	-0.233	-0.233	0.000	0.000	0.000	0.000
183	C	186	ASN	0	0.026	-0.013	22.832	0.379	0.379	0.000	0.000	0.000	0.000
184	C	187	VAL	0	-0.016	-0.006	21.367	-0.450	-0.450	0.000	0.000	0.000	0.000
185	C	188	VAL	0	0.016	-0.001	24.012	0.465	0.465	0.000	0.000	0.000	0.000
186	C	189	CYM	-1	-0.744	-0.759	25.319	-10.273	-10.273	0.000	0.000	0.000	0.000
187	C	190	LYS	1	0.908	0.931	27.066	9.535	9.535	0.000	0.000	0.000	0.000
188	C	191	THR	0	-0.036	-0.056	29.224	0.200	0.200	0.000	0.000	0.000	0.000
189	C	192	CYS	0	-0.022	-0.083	28.168	0.227	0.227	0.000	0.000	0.000	0.000
190	C	193	GLY	0	0.022	0.031	30.357	0.150	0.150	0.000	0.000	0.000	0.000
191	C	194	GLN	0	-0.018	-0.010	28.678	-0.400	-0.400	0.000	0.000	0.000	0.000
192	C	195	GLN	0	0.022	0.015	26.233	0.229	0.229	0.000	0.000	0.000	0.000
193	C	196	GLN	0	0.015	0.014	25.928	-0.375	-0.375	0.000	0.000	0.000	0.000
194	C	197	THR	0	-0.011	-0.005	21.832	0.063	0.063	0.000	0.000	0.000	0.000
195	C	198	THR	0	-0.019	-0.017	24.344	0.009	0.009	0.000	0.000	0.000	0.000
196	C	199	LEU	0	-0.023	-0.001	17.855	0.032	0.032	0.000	0.000	0.000	0.000
197	C	200	LYS	1	0.918	0.936	21.597	11.698	11.698	0.000	0.000	0.000	0.000
198	C	201	GLY	0	0.040	0.035	20.629	-0.404	-0.404	0.000	0.000	0.000	0.000
199	C	202	VAL	0	0.065	0.019	14.484	-0.080	-0.080	0.000	0.000	0.000	0.000
200	C	203	GLU	-1	-0.858	-0.909	14.714	-16.862	-16.862	0.000	0.000	0.000	0.000
201	C	204	ALA	0	-0.017	-0.005	16.429	0.135	0.135	0.000	0.000	0.000	0.000
202	C	205	VAL	0	0.031	0.018	15.915	0.409	0.409	0.000	0.000	0.000	0.000
203	C	206	MET	0	-0.043	0.000	9.835	-0.482	-0.482	0.000	0.000	0.000	0.000
204	C	207	TYR	0	0.026	0.006	12.167	1.378	1.378	0.000	0.000	0.000	0.000
205	C	208	MET	0	-0.014	0.016	3.537	-1.372	-0.988	0.015	-0.063	-0.336	0.000
206	C	209	GLY	0	-0.024	-0.019	8.836	1.461	1.461	0.000	0.000	0.000	0.000
207	C	210	THR	0	-0.033	-0.017	9.911	0.538	0.538	0.000	0.000	0.000	0.000
208	C	211	LEU	0	0.048	0.029	7.993	-0.482	-0.482	0.000	0.000	0.000	0.000
209	C	212	SER	0	-0.013	0.018	12.030	0.772	0.772	0.000	0.000	0.000	0.000
210	C	213	TYR	0	-0.003	-0.058	15.857	-0.057	-0.057	0.000	0.000	0.000	0.000
211	C	214	GLU	-1	-0.810	-0.907	18.140	-11.590	-11.590	0.000	0.000	0.000	0.000
212	C	215	GLN	0	-0.060	-0.039	17.146	0.498	0.498	0.000	0.000	0.000	0.000
213	C	216	PHE	0	-0.017	-0.006	16.567	0.276	0.276	0.000	0.000	0.000	0.000
214	C	217	LYS	1	0.889	0.966	18.721	12.888	12.888	0.000	0.000	0.000	0.000
215	C	218	LYS	1	0.856	0.925	22.231	12.138	12.138	0.000	0.000	0.000	0.000
216	C	219	GLY	0	0.021	0.007	21.133	0.482	0.482	0.000	0.000	0.000	0.000
217	C	220	VAL	0	-0.073	-0.031	15.735	-0.345	-0.345	0.000	0.000	0.000	0.000
218	C	221	GLN	0	-0.033	-0.020	17.210	0.619	0.619	0.000	0.000	0.000	0.000
219	C	222	ILE	0	-0.014	-0.006	14.970	-1.008	-1.008	0.000	0.000	0.000	0.000
220	C	223	PRO	0	0.008	0.014	15.961	0.616	0.616	0.000	0.000	0.000	0.000
221	C	224	CYS	0	0.005	0.006	18.935	-0.181	-0.181	0.000	0.000	0.000	0.000
222	C	225	THR	0	0.045	0.002	21.802	-0.167	-0.167	0.000	0.000	0.000	0.000
223	C	226	CYS	0	-0.066	-0.019	23.567	0.001	0.001	0.000	0.000	0.000	0.000
224	C	227	GLY	0	0.035	0.020	21.764	0.196	0.196	0.000	0.000	0.000	0.000
225	C	228	LYS	1	0.873	0.932	21.394	9.278	9.278	0.000	0.000	0.000	0.000
226	C	229	GLN	0	-0.010	-0.013	17.564	-0.422	-0.422	0.000	0.000	0.000	0.000
227	C	230	ALA	0	0.012	0.013	20.863	0.566	0.566	0.000	0.000	0.000	0.000
228	C	231	THR	0	-0.002	0.004	20.720	-0.536	-0.536	0.000	0.000	0.000	0.000
229	C	232	LYS	1	0.950	0.995	15.581	15.970	15.970	0.000	0.000	0.000	0.000
230	C	233	TYR	0	0.041	0.022	20.216	-0.390	-0.390	0.000	0.000	0.000	0.000
231	C	234	LEU	0	-0.028	-0.003	20.404	0.114	0.114	0.000	0.000	0.000	0.000
232	C	235	VAL	0	-0.005	-0.006	22.488	0.293	0.293	0.000	0.000	0.000	0.000
233	C	236	GLN	0	0.016	-0.011	25.190	0.379	0.379	0.000	0.000	0.000	0.000
234	C	237	GLN	0	-0.005	0.000	20.618	-0.634	-0.634	0.000	0.000	0.000	0.000
235	C	238	GLU	-1	-0.816	-0.862	24.435	-10.084	-10.084	0.000	0.000	0.000	0.000
236	C	239	SER	0	0.017	-0.020	20.546	-0.195	-0.195	0.000	0.000	0.000	0.000
237	C	240	PRO	0	0.042	0.038	21.772	0.090	0.090	0.000	0.000	0.000	0.000
238	C	241	PHE	0	0.000	-0.004	15.376	-0.183	-0.183	0.000	0.000	0.000	0.000
239	C	242	VAL	0	-0.016	0.006	16.786	0.178	0.178	0.000	0.000	0.000	0.000
240	C	243	MET	0	-0.041	0.001	8.015	0.272	0.272	0.000	0.000	0.000	0.000
241	C	244	MET	0	-0.059	-0.008	12.019	0.443	0.443	0.000	0.000	0.000	0.000
242	C	245	SER	0	0.018	-0.015	6.695	0.040	0.040	0.000	0.000	0.000	0.000
243	C	246	ALA	0	0.017	0.004	6.686	2.438	2.438	0.000	0.000	0.000	0.000
244	C	247	PRO	0	0.012	0.010	2.832	-5.551	-3.511	0.338	-0.669	-1.709	0.006
245	C	248	PRO	0	-0.020	-0.004	2.485	-2.194	1.546	3.068	-1.318	-5.490	0.015
246	C	249	ALA	0	0.013	0.018	5.233	1.282	1.430	-0.001	-0.010	-0.138	0.000
247	C	250	GLN	0	-0.023	-0.013	8.471	0.285	0.285	0.000	0.000	0.000	0.000
248	C	251	TYR	0	0.015	0.007	11.429	0.753	0.753	0.000	0.000	0.000	0.000
249	C	252	GLU	-1	-0.843	-0.923	13.222	-13.778	-13.778	0.000	0.000	0.000	0.000
250	C	253	LEU	0	-0.046	-0.007	12.638	-0.176	-0.176	0.000	0.000	0.000	0.000
251	C	254	LYS	1	0.875	0.926	16.683	13.099	13.099	0.000	0.000	0.000	0.000
252	C	255	HIS	0	-0.001	-0.013	20.444	-0.217	-0.217	0.000	0.000	0.000	0.000
253	C	256	GLY	0	0.012	0.007	22.049	0.348	0.348	0.000	0.000	0.000	0.000
254	C	257	THR	0	-0.083	-0.050	20.119	0.086	0.086	0.000	0.000	0.000	0.000
255	C	258	PHE	0	-0.034	-0.022	15.133	-0.405	-0.405	0.000	0.000	0.000	0.000
256	C	259	THR	0	-0.007	0.016	17.277	0.637	0.637	0.000	0.000	0.000	0.000
257	C	260	CYS	0	0.007	0.010	13.499	0.582	0.582	0.000	0.000	0.000	0.000
258	C	261	ALA	0	-0.019	-0.004	10.986	-0.160	-0.160	0.000	0.000	0.000	0.000
259	C	262	SER	0	-0.003	0.001	6.145	1.627	1.627	0.000	0.000	0.000	0.000
260	C	263	GLU	-1	-0.827	-0.890	7.315	-24.908	-24.908	0.000	0.000	0.000	0.000
261	C	264	TYR	0	0.002	-0.023	2.197	-16.175	-10.541	7.030	-3.084	-9.581	-0.039
262	C	265	THR	0	-0.004	0.003	5.142	2.810	2.931	-0.001	-0.003	-0.117	0.000
263	C	266	GLY	0	0.044	0.005	4.168	0.084	0.359	-0.001	-0.061	-0.213	0.000
264	C	267	ASN	0	-0.014	-0.016	2.559	-7.413	-4.616	1.077	-1.572	-2.302	-0.013
265	C	268	TYR	0	0.036	0.009	2.544	-20.543	-11.843	5.439	-3.748	-10.390	-0.004
266	C	269	GLN	0	0.014	0.005	3.194	-3.374	-2.263	0.558	-0.032	-1.637	-0.004
267	C	270	CYS	0	0.023	0.011	4.936	2.449	2.449	0.000	0.000	0.000	0.000
268	C	271	GLY	0	-0.015	-0.004	5.041	-2.066	-2.066	0.000	0.000	0.000	0.000
269	C	272	HIS	0	-0.065	-0.049	6.013	0.106	0.106	0.000	0.000	0.000	0.000
270	C	273	TYR	0	0.007	-0.020	2.313	-10.012	-8.901	3.752	-1.170	-3.692	-0.015
271	C	274	LYS	1	0.861	0.929	6.942	26.142	26.142	0.000	0.000	0.000	0.000
272	C	275	HIS	0	0.038	0.021	9.078	-0.631	-0.631	0.000	0.000	0.000	0.000
273	C	276	ILE	0	0.007	0.002	11.672	1.371	1.371	0.000	0.000	0.000	0.000
274	C	277	THR	0	-0.009	-0.028	14.042	-0.150	-0.150	0.000	0.000	0.000	0.000
275	C	278	SER	0	0.056	0.041	17.090	0.510	0.510	0.000	0.000	0.000	0.000
276	C	279	LYS	1	0.865	0.938	20.191	14.009	14.009	0.000	0.000	0.000	0.000
277	C	280	GLU	-1	-0.736	-0.857	23.453	-11.403	-11.403	0.000	0.000	0.000	0.000
278	C	281	THR	0	-0.034	-0.017	23.634	0.387	0.387	0.000	0.000	0.000	0.000
279	C	282	LEU	0	-0.050	0.000	18.566	-0.310	-0.310	0.000	0.000	0.000	0.000
280	C	283	TYR	0	-0.034	-0.055	19.337	0.413	0.413	0.000	0.000	0.000	0.000
281	C	284	CYS	0	-0.011	0.002	14.462	-1.159	-1.159	0.000	0.000	0.000	0.000
282	C	285	ILE	0	-0.009	0.002	15.084	0.869	0.869	0.000	0.000	0.000	0.000
283	C	286	ASP	-1	-0.843	-0.920	13.359	-23.365	-23.365	0.000	0.000	0.000	0.000
284	C	287	GLY	0	0.069	0.037	14.231	0.538	0.538	0.000	0.000	0.000	0.000
285	C	288	ALA	0	-0.026	-0.019	15.434	0.622	0.622	0.000	0.000	0.000	0.000
286	C	289	LEU	0	-0.027	0.005	17.696	0.948	0.948	0.000	0.000	0.000	0.000
287	C	290	LEU	0	-0.001	0.003	18.083	-0.676	-0.676	0.000	0.000	0.000	0.000
288	C	291	THR	0	-0.011	-0.007	18.143	0.532	0.532	0.000	0.000	0.000	0.000
289	C	292	LYS	1	0.879	0.944	19.956	10.974	10.974	0.000	0.000	0.000	0.000
290	C	293	SER	0	-0.014	-0.018	20.109	0.120	0.120	0.000	0.000	0.000	0.000
291	C	294	SER	0	0.047	0.013	22.416	-0.165	-0.165	0.000	0.000	0.000	0.000
292	C	295	GLU	-1	-0.851	-0.910	21.239	-12.475	-12.475	0.000	0.000	0.000	0.000
293	C	296	TYR	0	0.000	-0.015	12.888	0.278	0.278	0.000	0.000	0.000	0.000
294	C	297	LYS	1	0.867	0.929	15.531	15.398	15.398	0.000	0.000	0.000	0.000
295	C	298	GLY	0	0.047	0.027	12.469	0.326	0.326	0.000	0.000	0.000	0.000
296	C	299	PRO	0	-0.034	-0.015	7.209	0.548	0.548	0.000	0.000	0.000	0.000
297	C	300	ILE	0	0.035	0.022	7.339	-2.494	-2.494	0.000	0.000	0.000	0.000
298	C	301	THR	0	-0.021	-0.010	2.899	-4.534	-3.471	0.254	-0.302	-1.015	-0.002
299	C	302	ASP	-1	-0.679	-0.812	5.315	-41.890	-41.780	-0.001	-0.003	-0.107	0.000
300	C	303	VAL	0	-0.015	0.001	7.930	0.756	0.756	0.000	0.000	0.000	0.000
301	C	304	PHE	0	0.018	-0.003	9.985	-0.016	-0.016	0.000	0.000	0.000	0.000
302	C	305	TYR	0	0.007	-0.029	14.321	0.949	0.949	0.000	0.000	0.000	0.000
303	C	306	LYS	1	0.899	0.956	17.911	11.817	11.817	0.000	0.000	0.000	0.000
304	C	307	GLU	-1	-0.814	-0.869	21.225	-12.246	-12.246	0.000	0.000	0.000	0.000
305	C	308	ASN	0	-0.028	-0.035	23.203	0.107	0.107	0.000	0.000	0.000	0.000
306	C	309	SER	0	-0.031	-0.042	26.483	0.066	0.066	0.000	0.000	0.000	0.000
307	C	310	TYR	0	-0.001	0.009	25.028	0.112	0.112	0.000	0.000	0.000	0.000
308	C	311	THR	0	-0.002	-0.013	27.483	-0.011	-0.011	0.000	0.000	0.000	0.000
309	C	312	THR	0	-0.024	-0.006	27.248	0.088	0.088	0.000	0.000	0.000	0.000
310	C	313	THR	0	0.000	-0.012	28.969	0.161	0.161	0.000	0.000	0.000	0.000
311	C	314	ILE	-1	-0.985	-0.969	27.098	-8.832	-8.832	0.000	0.000	0.000	0.000
312	C	601	HOH	0	-0.011	-0.005	14.991	0.233	0.233	0.000	0.000	0.000	0.000
313	C	602	HOH	0	-0.006	-0.017	6.516	0.494	0.494	0.000	0.000	0.000	0.000
314	C	603	HOH	0	-0.053	-0.051	18.130	0.076	0.076	0.000	0.000	0.000	0.000
315	C	604	HOH	0	-0.010	-0.017	3.629	-3.739	-3.472	0.006	-0.102	-0.171	0.000
316	C	605	HOH	0	-0.041	-0.037	3.138	-4.673	-4.180	0.044	-0.222	-0.315	-0.001
317	C	606	HOH	0	-0.016	-0.026	8.651	0.958	0.958	0.000	0.000	0.000	0.000
318	C	607	HOH	0	-0.057	-0.045	19.632	0.136	0.136	0.000	0.000	0.000	0.000
319	C	608	HOH	0	0.013	0.008	11.710	0.492	0.492	0.000	0.000	0.000	0.000
320	C	609	HOH	0	-0.028	-0.024	2.323	2.427	4.270	1.063	-1.327	-1.579	-0.012
321	C	610	HOH	0	-0.035	-0.041	14.794	-0.320	-0.320	0.000	0.000	0.000	0.000
322	C	611	HOH	0	0.030	0.019	11.900	-0.069	-0.069	0.000	0.000	0.000	0.000
323	C	612	HOH	0	-0.022	-0.032	4.505	-1.261	-1.196	0.000	-0.004	-0.061	0.000
324	C	613	HOH	0	-0.017	-0.019	17.603	0.458	0.458	0.000	0.000	0.000	0.000
325	C	614	HOH	0	-0.020	-0.022	16.378	-0.354	-0.354	0.000	0.000	0.000	0.000
326	C	615	HOH	0	0.017	-0.001	9.313	0.186	0.186	0.000	0.000	0.000	0.000
327	C	616	HOH	0	-0.001	-0.005	8.918	-1.042	-1.042	0.000	0.000	0.000	0.000
328	C	617	HOH	0	-0.049	-0.036	7.555	-0.615	-0.615	0.000	0.000	0.000	0.000
329	C	618	HOH	0	0.035	0.016	12.839	-0.350	-0.350	0.000	0.000	0.000	0.000
330	C	619	HOH	0	0.023	0.002	20.081	-0.049	-0.049	0.000	0.000	0.000	0.000
331	C	620	HOH	0	-0.018	-0.008	16.518	0.328	0.328	0.000	0.000	0.000	0.000
332	C	621	HOH	0	0.027	0.019	18.568	-0.046	-0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #333(C:501:JW9 )