FMO DATABASE

FMODB ID: 59VVZ

Calculation Name: 6M0K-AD-Xray128

Preferred Name:

Target Type:

Ligand Name: ~{n}-[(2~{s})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{h}-indole-2-carboxamide

ligand 3-letter code: FJC

PDB ID: 6M0K

Chain ID: AD

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

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	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4482094.643663
FMO2-HF: Nuclear repulsion	4357022.741359
FMO2-HF: Total energy	-125071.902304
FMO2-MP2: Total energy	-125424.185717

3D Structure

Snapshot

Ligand structure

ICB

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.
-127.1742	-99.2587	72.7232	-33.5062	-67.1325	0.0498

Interactive mode: IFIE and PIEDA for fragment #305(D:1:ICB )

Summations of interaction energy for fragment #305(D:1:ICB )

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.
-127.069	-99.157	72.724	-33.507	-67.131	-0.051

Interaction energy analysis for fragmet #305(D:1:ICB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.001

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	0.864	0.927	34.380	-0.157	-0.157	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.029	0.018	31.047	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.037	0.013	25.488	0.006	0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.925	0.954	23.555	-0.251	-0.251	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.924	0.973	17.928	-0.413	-0.413	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.003	20.582	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.021	17.539	0.024	0.024	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.020	19.400	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.015	19.981	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.035	-0.003	17.844	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.034	19.472	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.955	21.645	-0.345	-0.345	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.020	15.502	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.829	-0.902	17.136	0.577	0.577	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.093	-0.032	18.202	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.023	17.821	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.011	11.642	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.001	14.598	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.021	0.013	12.413	0.119	0.119	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.017	11.773	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	0.017	11.419	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.010	11.245	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.018	11.711	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.015	10.914	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.010	6.562	0.229	0.229	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.015	8.528	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.029	5.808	0.109	0.109	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.022	7.057	-0.151	-0.151	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.008	9.935	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.001	12.750	0.088	0.088	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.024	15.120	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.005	18.755	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.801	-0.904	21.374	0.174	0.174	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.901	23.930	0.116	0.116	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.002	18.882	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.004	15.440	0.043	0.043	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.026	0.012	14.417	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.003	-0.003	10.261	0.144	0.144	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.026	5.908	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.892	7.683	0.483	0.483	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.072	-0.045	2.661	-2.824	0.502	1.701	-1.013	-4.014	-0.003
42	A	42	VAL	0	0.015	0.008	5.781	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	-0.029	7.512	0.217	0.217	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.088	-0.028	6.442	0.209	0.209	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.007	-0.012	7.766	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.037	-0.002	6.072	-0.290	-0.290	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.915	-0.964	6.580	-0.520	-0.520	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.799	-0.889	8.455	-0.196	-0.196	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	0.003	2.726	-1.399	-1.025	5.644	-1.060	-4.958	0.009
50	A	50	LEU	0	-0.048	-0.021	4.845	0.740	0.848	-0.001	-0.003	-0.104	0.000
51	A	51	ASN	0	-0.129	-0.071	6.368	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.055	6.525	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.008	-0.012	9.454	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.057	-0.024	5.660	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.893	-0.940	12.565	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.818	-0.897	15.826	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.027	-0.016	10.816	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.021	14.322	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.039	-0.004	15.830	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.797	0.888	16.713	0.130	0.130	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.944	12.748	0.248	0.248	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.005	18.137	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.011	19.253	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.026	-0.010	20.027	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.014	0.002	16.970	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.039	0.021	12.948	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.010	16.293	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.005	16.204	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.002	-0.001	16.967	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.039	17.385	0.047	0.047	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.009	18.721	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.046	-0.032	19.993	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.009	0.009	22.296	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.009	0.001	21.577	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.024	-0.012	20.334	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.886	0.932	22.144	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.031	0.016	18.843	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.081	-0.058	22.122	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.003	22.338	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.018	-0.014	17.419	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.030	0.001	17.865	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.031	12.745	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.041	-0.017	14.563	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.012	12.209	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.042	-0.021	7.257	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.010	8.707	-0.193	-0.193	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.020	11.207	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.961	13.242	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	-0.009	14.705	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.834	0.912	18.204	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	0.003	20.745	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.861	-0.927	23.450	0.091	0.091	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.009	25.940	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.007	-0.003	25.417	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.013	21.268	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	-0.001	24.818	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.957	22.671	-0.315	-0.315	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.023	0.028	23.371	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.004	22.051	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.002	0.993	25.169	-0.220	-0.220	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.067	-0.049	21.679	0.041	0.041	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.910	0.939	22.588	-0.342	-0.342	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	0.022	18.785	0.067	0.067	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.004	19.828	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.795	0.877	13.222	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.002	0.004	15.582	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.027	18.385	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.002	-0.009	17.706	0.060	0.060	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.021	18.979	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.010	-0.002	19.942	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.031	17.606	0.075	0.075	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.022	-0.005	11.763	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.014	15.521	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.038	0.028	8.965	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.005	12.319	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.058	0.041	8.695	0.193	0.193	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.069	-0.016	8.543	-0.623	-0.623	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.059	0.030	5.211	0.778	0.778	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.006	9.023	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.013	10.849	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.029	12.392	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.031	-0.044	12.433	0.133	0.133	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.044	-0.010	11.208	-0.093	-0.093	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.004	12.956	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.031	-0.014	13.110	0.203	0.203	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.012	7.678	-0.150	-0.150	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.015	-0.012	14.179	0.174	0.174	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	0.005	11.529	0.176	0.176	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.015	14.162	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.033	0.018	13.027	0.140	0.140	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.822	13.917	-0.507	-0.507	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.022	16.310	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.028	0.012	13.479	0.104	0.104	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.019	12.858	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.012	10.341	0.044	0.044	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.004	8.097	-0.165	-0.165	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.913	0.965	8.949	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.015	7.407	-0.153	-0.153	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.026	6.742	-0.879	-0.879	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.007	2.666	-2.055	-0.633	1.346	-0.893	-1.876	0.011
141	A	141	LEU	0	0.057	0.039	2.845	-7.154	-4.945	0.416	-0.899	-1.726	-0.004
142	A	142	ASN	0	0.059	0.016	2.150	-4.126	0.410	3.115	-2.836	-4.814	-0.011
143	A	143	GLY	0	0.030	0.026	2.955	0.890	0.104	0.049	1.394	-0.658	-0.001
144	A	144	SER	0	0.020	0.010	2.628	0.503	2.051	0.314	-0.606	-1.257	-0.002
146	A	146	GLY	0	0.035	-0.006	4.256	-0.533	-0.277	0.001	-0.084	-0.174	0.000
147	A	147	SER	0	-0.050	-0.021	6.747	-0.288	-0.288	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.016	8.589	0.132	0.132	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.023	11.273	0.168	0.168	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.045	-0.039	13.388	-0.221	-0.221	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.057	0.026	17.125	0.035	0.035	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.017	20.435	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.853	-0.928	23.530	0.330	0.330	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.032	-0.018	27.064	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.924	-0.971	28.380	0.255	0.255	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.038	-0.012	25.055	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.001	19.601	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.004	21.361	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.064	0.024	15.909	0.070	0.070	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.013	0.017	15.367	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.018	6.577	-0.753	-0.753	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.013	0.038	8.742	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.010	0.000	1.747	-18.219	-23.132	12.648	-3.993	-3.742	0.042
164	A	164	HIS	0	-0.016	-0.005	3.275	-2.570	-1.776	0.014	-0.187	-0.620	-0.001
165	A	165	MET	0	0.023	-0.006	2.338	-23.547	-14.834	8.623	-6.106	-11.230	-0.030
166	A	166	GLU	-1	-0.807	-0.876	1.907	-27.507	-26.774	16.266	-6.344	-10.654	-0.015
167	A	167	LEU	0	-0.016	0.001	1.802	-16.733	-19.106	11.158	-4.692	-4.094	-0.054
168	A	168	PRO	0	0.041	0.001	2.738	-3.232	-1.385	0.381	-0.579	-1.648	0.003
169	A	169	THR	0	-0.057	-0.028	3.698	0.311	0.430	0.007	0.016	-0.141	0.000
170	A	170	GLY	0	0.040	0.035	5.391	0.603	0.603	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	0.004	6.494	0.867	0.867	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.041	2.989	-0.417	1.360	0.201	-0.725	-1.253	0.005
173	A	173	ALA	0	0.045	0.017	6.096	-1.444	-1.444	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.001	6.529	0.669	0.669	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.005	7.557	-0.321	-0.321	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.741	-0.853	9.987	0.476	0.476	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.025	12.716	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.866	-0.908	14.974	0.110	0.110	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.006	11.122	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.016	10.555	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	0.001	3.657	-0.162	0.070	0.001	-0.035	-0.199	0.000
182	A	182	TYR	0	-0.050	-0.017	9.616	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.064	0.021	10.159	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.059	-0.015	10.645	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.016	5.816	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.033	-0.018	4.272	0.034	0.245	-0.001	-0.027	-0.183	0.000
187	A	187	ASP	-1	-0.723	-0.804	2.100	-5.839	-4.031	4.109	-3.014	-2.904	0.001
188	A	188	ARG	1	0.980	0.997	2.408	1.579	1.145	1.215	1.432	-2.213	-0.001
189	A	189	GLN	0	0.004	0.014	2.486	-12.381	-6.225	5.255	-3.935	-7.475	-0.004
190	A	190	THR	0	-0.022	-0.022	3.129	-1.385	-1.718	0.202	0.780	-0.650	0.004
191	A	191	ALA	0	-0.010	-0.006	5.931	0.653	0.653	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.020	2.930	-0.400	0.182	0.060	-0.098	-0.544	0.000
193	A	193	ALA	0	0.038	0.000	6.643	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	0.010	8.493	0.136	0.136	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.019	10.502	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.006	14.108	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.773	-0.900	15.836	0.248	0.248	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.017	0.010	17.783	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.005	20.922	0.036	0.036	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.004	19.245	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.023	23.715	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.013	26.459	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	-0.003	21.802	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.016	25.436	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.010	27.140	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.012	27.526	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.019	26.208	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.006	28.381	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.006	-0.027	31.649	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.012	29.587	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.006	31.325	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.044	-0.010	32.717	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.021	-0.004	33.738	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.074	-0.049	32.021	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.012	0.012	35.180	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.864	-0.931	33.157	0.087	0.087	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.970	0.958	36.355	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.036	-0.019	33.180	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.013	34.339	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.023	37.675	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.002	-0.006	40.140	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.968	0.982	43.091	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.066	-0.026	43.664	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.012	42.804	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.060	-0.034	38.928	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	-0.017	42.252	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.023	35.902	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	0.000	37.910	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.843	-0.895	38.130	0.026	0.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.026	-0.018	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.015	33.829	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	0.005	33.321	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.011	33.347	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.003	30.308	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.004	29.131	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.958	28.674	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.017	-0.012	27.956	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.020	21.067	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	-0.009	24.297	0.022	0.022	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.848	-0.909	23.497	0.171	0.171	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	0.004	27.057	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	-0.001	30.059	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.023	-0.012	31.214	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.035	33.925	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.864	-0.928	31.887	0.145	0.145	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.044	0.026	27.947	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.021	32.365	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.910	35.671	0.100	0.100	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.034	-0.013	29.937	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.071	-0.033	30.773	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.019	34.119	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.017	35.340	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.016	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.031	35.912	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.016	38.592	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.058	-0.024	35.731	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.011	-0.025	37.162	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.014	40.290	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	-0.004	39.016	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.070	39.763	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.026	35.529	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.009	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.887	39.733	0.057	0.057	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.008	34.639	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.034	35.361	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.001	0.003	36.435	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.029	-0.044	36.611	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	0.004	30.147	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.922	0.961	33.728	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.886	-0.951	35.766	0.015	0.015	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.033	-0.013	32.215	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.014	29.217	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.111	-0.047	32.326	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.035	34.996	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.025	32.072	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.003	-0.008	28.550	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.080	-0.041	33.432	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.013	33.265	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.968	33.998	-0.029	-0.029	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.024	0.005	29.452	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	-0.004	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	0.005	28.205	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.021	0.001	27.250	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.021	23.555	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.042	0.005	25.626	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.020	21.511	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.009	25.412	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.815	-0.874	21.367	0.255	0.255	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.712	-0.813	20.276	0.268	0.268	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.786	-0.881	15.808	0.712	0.712	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.024	20.076	0.059	0.059	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.017	-0.003	22.263	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.006	24.760	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.014	25.055	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.819	22.298	0.435	0.435	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.001	25.697	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.003	0.005	28.528	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.913	0.966	25.904	-0.352	-0.352	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.053	-0.047	24.781	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.048	-0.015	29.158	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.001	-0.010	32.383	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	-0.012	34.876	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.077	-0.031	34.849	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.941	-0.949	37.993	0.101	0.101	0.000	0.000	0.000	0.000
306	A	510	HOH	0	-0.017	-0.004	23.473	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	520	HOH	0	-0.021	-0.018	24.572	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	526	HOH	0	-0.015	-0.010	20.538	0.004	0.004	0.000	0.000	0.000	0.000
309	A	539	HOH	0	-0.027	-0.020	7.137	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	542	HOH	0	-0.036	-0.038	13.501	0.053	0.053	0.000	0.000	0.000	0.000
311	A	543	HOH	0	-0.011	-0.020	11.554	0.012	0.012	0.000	0.000	0.000	0.000
312	A	549	HOH	0	-0.057	-0.045	22.307	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	556	HOH	0	-0.021	-0.017	22.980	0.005	0.005	0.000	0.000	0.000	0.000
314	A	562	HOH	0	-0.015	-0.024	9.498	0.132	0.132	0.000	0.000	0.000	0.000
315	A	566	HOH	0	-0.034	-0.024	11.662	0.015	0.015	0.000	0.000	0.000	0.000
316	A	568	HOH	0	-0.015	-0.033	24.204	0.016	0.016	0.000	0.000	0.000	0.000
317	A	569	HOH	0	-0.017	-0.015	12.694	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	570	HOH	0	-0.035	-0.027	7.487	0.027	0.027	0.000	0.000	0.000	0.000
319	A	577	HOH	0	0.001	-0.003	24.982	0.008	0.008	0.000	0.000	0.000	0.000
320	A	580	HOH	0	-0.002	-0.036	6.509	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	583	HOH	0	-0.020	-0.028	20.357	0.013	0.013	0.000	0.000	0.000	0.000
322	A	587	HOH	0	-0.012	-0.018	17.287	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	589	HOH	0	-0.009	-0.012	22.622	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	591	HOH	0	-0.033	-0.029	5.291	-0.045	-0.045	0.000	0.000	0.000	0.000
325	A	595	HOH	0	-0.002	-0.019	19.756	0.008	0.008	0.000	0.000	0.000	0.000
326	A	596	HOH	0	-0.005	-0.020	18.536	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	597	HOH	0	-0.012	-0.015	13.586	-0.038	-0.038	0.000	0.000	0.000	0.000
328	A	598	HOH	0	0.004	-0.005	18.052	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	599	HOH	0	0.020	0.008	9.597	0.035	0.035	0.000	0.000	0.000	0.000
330	A	602	HOH	0	-0.017	-0.009	21.418	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	603	HOH	0	-0.003	-0.006	7.701	0.080	0.080	0.000	0.000	0.000	0.000
332	A	612	HOH	0	0.030	0.016	16.813	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	618	HOH	0	-0.014	-0.023	25.321	0.002	0.002	0.000	0.000	0.000	0.000
334	A	622	HOH	0	0.005	0.001	21.224	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	627	HOH	0	-0.010	-0.013	22.722	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	632	HOH	0	-0.001	-0.006	14.741	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(D:1:ICB )