FMO DATABASE

FMODB ID: 7J7GK

Calculation Name: 6WTK-A-Xray150

Preferred Name:

Target Type:

Ligand Name: n~2~-[(benzyloxy)carbonyl]-n-{(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-leucinamide

ligand 3-letter code: UED

PDB ID: 6WTK

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-20

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	OptSideLSolv
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	335
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4545749.266778
FMO2-HF: Nuclear repulsion	4420204.827849
FMO2-HF: Total energy	-125544.438929
FMO2-MP2: Total energy	-125898.349221

3D Structure

Snapshot

Ligand structure

UED

Ligand Interaction

Ligand binding energy (frag 1-144,146-306 : frag 307)

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.
-133.9801	-103.5200	75.8306	-35.0725	-71.2182	0.0690

Interactive mode: IFIE and PIEDA for fragment #307(A:401:UED )

Summations of interaction energy for fragment #307(A:401:UED )

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.
-134.465	-103.855	75.833	-35.139	-71.303	-0.069

Interaction energy analysis for fragmet #307(A:401:UED )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.108 / q_NPA : -0.117

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	34.573	-0.254	-0.254	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.066	0.044	31.241	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.028	0.015	25.604	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.932	0.951	22.316	-0.464	-0.464	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.910	0.952	17.657	-0.625	-0.625	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.051	-0.006	20.544	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.019	17.666	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.009	19.389	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	20.255	0.076	0.076	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.008	-0.031	18.297	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.011	0.015	19.659	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.783	0.867	21.531	-0.557	-0.557	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.018	16.714	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.892	16.843	1.043	1.043	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.085	-0.032	17.306	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.008	17.163	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.021	10.875	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.008	13.018	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	0.004	10.270	0.150	0.150	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.023	0.001	9.828	-0.253	-0.253	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.007	0.007	9.198	0.179	0.179	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.015	10.657	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.007	11.399	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.012	9.966	0.066	0.066	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.027	0.007	5.448	0.283	0.283	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.016	6.488	-0.111	-0.111	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.023	2.832	-0.547	0.703	0.290	-0.541	-0.998	0.001
28	A	28	ASN	0	-0.036	-0.026	5.876	-1.534	-1.534	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.003	8.146	-0.259	-0.259	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.006	11.096	0.080	0.080	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.039	-0.023	14.110	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	-0.003	17.368	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.761	-0.897	20.313	0.367	0.367	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.802	-0.864	22.407	0.284	0.284	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	0.001	19.080	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.008	13.755	0.077	0.077	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.018	13.697	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.033	0.013	9.045	0.283	0.283	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.026	5.272	-0.107	-0.107	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.842	0.890	6.298	0.833	0.833	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.018	-0.025	2.358	-8.790	-4.399	5.756	-3.071	-7.075	-0.025
42	A	42	VAL	0	0.014	0.005	4.408	-0.211	0.001	-0.001	-0.019	-0.192	0.000
43	A	43	ILE	0	-0.039	-0.022	7.296	0.352	0.352	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.059	-0.010	4.325	0.041	0.193	0.001	-0.024	-0.130	0.000
45	A	45	THR	0	-0.049	-0.054	6.399	0.145	0.145	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.023	-0.041	6.667	-0.166	-0.166	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.876	-0.917	7.188	-0.849	-0.849	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.897	6.705	-0.947	-0.947	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.002	-0.003	2.100	-2.045	-2.425	4.937	-0.808	-3.749	-0.002
50	A	50	LEU	0	-0.020	0.020	3.686	-0.264	-0.039	0.004	0.005	-0.234	0.000
51	A	51	ASN	0	0.002	-0.022	6.422	0.050	0.050	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.040	3.880	-0.004	0.137	0.000	-0.018	-0.123	0.000
53	A	53	ASN	0	-0.008	-0.017	7.102	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.008	-0.037	2.979	-0.797	-0.106	0.066	-0.195	-0.562	0.000
55	A	55	GLU	-1	-0.914	-0.952	9.545	-0.267	-0.267	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.919	13.166	-0.348	-0.348	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.077	-0.045	8.051	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.020	11.872	0.050	0.050	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.027	0.032	13.118	0.074	0.074	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.940	14.821	0.305	0.305	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.901	0.981	11.169	0.425	0.425	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.012	-0.010	16.073	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	-0.005	18.162	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.009	-0.007	19.469	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.007	16.041	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.032	0.013	12.076	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.016	14.714	0.024	0.024	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.041	0.012	13.777	0.081	0.081	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	0.000	14.765	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.049	0.027	15.404	0.141	0.141	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.001	-0.006	16.827	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.010	17.919	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	0.003	20.553	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.000	-0.023	18.625	0.039	0.039	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.028	-0.002	18.662	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.961	20.188	-0.178	-0.178	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.019	17.690	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.102	-0.068	21.033	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.008	21.460	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	0.015	16.143	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.001	0.011	16.462	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.024	11.226	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.007	0.007	13.176	0.037	0.037	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.026	11.965	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.050	-0.037	6.663	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.010	7.514	-0.316	-0.316	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.007	10.119	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.945	11.856	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.006	13.622	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.917	17.296	-0.157	-0.157	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.009	19.206	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.851	-0.934	22.011	0.239	0.239	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.065	-0.020	23.828	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.002	23.486	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.023	19.987	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.025	-0.019	23.280	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.907	0.945	22.454	-0.616	-0.616	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.032	0.026	22.315	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.021	0.001	21.952	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.994	0.981	24.656	-0.354	-0.354	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.065	-0.044	21.771	0.059	0.059	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.893	0.931	23.039	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.017	0.006	18.056	0.087	0.087	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.000	19.760	-0.074	-0.074	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.903	13.894	-0.373	-0.373	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.019	15.911	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.057	0.007	19.173	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	-0.005	18.614	0.075	0.075	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.008	18.930	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.034	-0.007	19.632	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.039	17.532	0.100	0.100	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.018	11.770	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.029	15.601	0.043	0.043	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.009	9.147	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.011	12.568	-0.188	-0.188	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.032	8.845	0.317	0.317	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.003	8.747	-0.927	-0.927	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.033	5.484	1.533	1.533	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.004	7.740	-0.629	-0.629	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.017	9.446	-0.362	-0.362	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.011	11.479	-0.284	-0.284	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.013	11.961	0.332	0.332	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.042	11.371	-0.130	-0.130	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.001	13.433	-0.238	-0.238	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.000	-0.002	13.425	0.285	0.285	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.033	-0.008	7.855	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.056	0.034	14.282	0.255	0.255	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.041	-0.010	12.054	0.173	0.173	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.008	0.006	14.519	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.027	12.634	0.172	0.172	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.836	13.707	-0.790	-0.790	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.014	16.230	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.055	0.005	14.494	0.142	0.142	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.007	13.997	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.014	0.004	10.359	0.112	0.112	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	0.003	8.082	-0.189	-0.189	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.943	0.978	8.836	-0.515	-0.515	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.010	7.379	-0.280	-0.280	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.076	-0.052	6.542	-1.249	-1.249	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.023	0.005	2.706	-2.891	-1.250	1.137	-0.925	-1.852	0.010
141	A	141	LEU	0	0.065	0.041	2.494	-6.932	-5.183	1.531	-0.969	-2.311	-0.007
142	A	142	ASN	0	0.041	0.009	2.173	-4.423	2.077	2.449	-3.455	-5.495	-0.011
143	A	143	GLY	0	0.036	0.018	1.869	-0.446	-0.861	3.005	-0.508	-2.083	0.010
144	A	144	SER	0	-0.034	-0.018	2.745	0.154	1.657	0.343	-0.235	-1.611	0.001
146	A	146	GLY	0	0.050	0.003	3.656	-2.087	-0.216	-0.011	-0.847	-1.013	-0.001
147	A	147	SER	0	-0.068	-0.035	6.632	-0.728	-0.728	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.015	8.671	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.019	11.571	0.135	0.135	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.037	13.583	-0.234	-0.234	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.007	-0.018	17.328	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.001	20.680	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.785	-0.911	23.850	0.412	0.412	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.004	0.009	27.331	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.823	-0.893	28.420	0.460	0.460	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.104	-0.039	25.505	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.030	0.018	20.012	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.013	21.513	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.073	0.026	16.134	0.087	0.087	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.008	15.550	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.025	6.711	-0.732	-0.732	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.037	8.557	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.007	-0.008	1.734	-19.220	-24.195	13.518	-4.499	-4.044	0.046
164	A	164	HIS	0	-0.013	-0.007	3.249	-2.889	-1.857	0.024	-0.317	-0.739	0.000
165	A	165	MET	0	0.002	-0.002	2.102	-24.353	-18.713	10.887	-5.948	-10.578	-0.025
166	A	166	GLU	-1	-0.870	-0.913	1.849	-28.454	-25.416	15.410	-6.259	-12.189	-0.013
167	A	167	LEU	0	0.015	0.009	2.477	-7.332	-4.983	1.414	-1.334	-2.429	-0.017
168	A	168	PRO	0	0.016	-0.011	4.529	-2.295	-2.046	-0.001	-0.015	-0.233	0.000
169	A	169	THR	0	-0.036	-0.022	6.303	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.026	5.476	0.286	0.286	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.072	-0.017	6.528	0.839	0.839	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.050	-0.046	2.987	-0.508	1.266	0.236	-0.681	-1.329	0.006
173	A	173	ALA	0	0.056	0.026	6.050	-1.703	-1.703	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.004	6.583	0.876	0.876	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.002	7.828	-0.359	-0.359	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.737	-0.844	10.224	0.701	0.701	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.018	12.668	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.932	-0.947	14.615	0.188	0.188	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.022	0.005	10.816	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.003	10.504	-0.207	-0.207	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.013	4.235	-0.012	0.117	-0.001	-0.014	-0.114	0.000
182	A	182	TYR	0	-0.069	-0.024	10.321	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.024	11.459	0.133	0.133	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.076	-0.029	12.402	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.003	0.005	7.166	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.019	0.012	6.391	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.693	-0.808	2.315	-1.617	-1.661	2.324	-0.612	-1.668	0.003
188	A	188	ARG	1	0.889	0.947	2.725	-0.206	-0.488	1.361	1.020	-2.098	-0.012
189	A	189	GLN	0	0.042	0.029	1.921	-12.670	-11.010	11.150	-4.748	-8.062	-0.033
190	A	190	THR	0	-0.012	-0.013	4.096	-0.403	-0.047	0.002	-0.053	-0.306	0.000
191	A	191	ALA	0	0.005	0.007	6.204	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	-0.006	5.349	0.423	0.423	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	-0.001	9.200	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.018	11.511	0.152	0.152	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.021	-0.014	13.006	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	-0.007	15.932	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.879	16.150	0.522	0.522	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.011	0.000	18.383	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.029	-0.025	20.541	0.061	0.061	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.038	-0.002	18.978	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.032	-0.020	23.384	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.014	26.243	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.050	0.015	21.472	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.016	24.976	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.007	26.753	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.027	27.357	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.013	-0.001	25.998	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.001	28.124	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.002	-0.022	31.353	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.014	29.475	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	-0.003	30.999	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.002	0.008	32.496	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	0.000	33.820	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.061	32.125	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.008	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.799	-0.885	32.805	0.145	0.145	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.920	0.939	35.832	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.053	-0.022	32.762	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	0.000	33.967	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.010	0.024	37.187	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	0.004	39.689	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.885	0.925	41.895	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.022	-0.004	42.099	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.035	42.357	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.029	-0.018	38.381	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.005	-0.018	41.321	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.102	0.037	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.019	0.012	37.136	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.850	-0.896	38.188	0.042	0.042	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.028	-0.021	31.416	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	-0.003	33.688	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	-0.003	33.794	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.035	-0.042	33.361	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.009	-0.002	30.060	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.005	0.001	28.977	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.913	0.969	29.367	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.005	28.085	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	0.001	23.634	0.014	0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.029	0.019	24.576	0.034	0.034	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.914	-0.944	24.100	0.294	0.294	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	-0.010	26.735	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.011	0.021	30.045	0.018	0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.013	0.007	30.987	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.032	33.756	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.830	-0.918	31.618	0.210	0.210	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.032	0.008	27.893	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.013	32.283	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.849	-0.919	35.414	0.164	0.164	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.020	29.686	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.051	-0.023	30.503	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.036	33.851	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.015	35.025	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.015	0.014	30.961	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.062	-0.043	35.663	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.022	38.325	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.059	-0.028	36.251	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.027	37.803	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.015	40.050	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	-0.002	38.951	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.054	39.538	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.075	0.034	35.255	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.017	37.106	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.821	-0.924	39.271	0.095	0.095	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.012	34.267	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.030	34.673	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.027	-0.010	35.747	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	-0.002	36.407	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.030	-0.013	29.617	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.896	0.945	33.196	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.948	35.260	0.041	0.041	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.008	31.618	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.018	28.606	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.074	-0.029	31.883	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.062	-0.033	34.828	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.031	0.032	31.252	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.007	0.002	27.917	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.028	-0.010	32.282	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.010	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.861	0.950	32.556	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.018	28.785	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.006	29.123	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.014	28.178	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.008	27.136	0.023	0.023	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.007	0.015	24.274	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.031	0.001	25.143	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.024	-0.004	20.810	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.016	-0.014	24.730	0.029	0.029	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.781	-0.874	20.655	0.490	0.490	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.747	-0.829	19.940	0.430	0.430	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.882	15.586	1.070	1.070	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.047	-0.024	19.827	0.067	0.067	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.011	-0.009	22.067	-0.066	-0.066	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.002	24.610	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.019	25.532	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.811	22.545	0.652	0.652	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.010	0.009	25.621	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.025	0.022	28.444	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.834	0.910	22.524	-0.639	-0.639	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.005	25.155	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.112	-0.066	29.018	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.060	-0.023	32.119	-0.028	-0.028	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	-0.005	31.467	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.055	-0.027	30.168	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.036	0.016	29.555	0.036	0.036	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.079	-0.028	28.668	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.846	-0.928	25.708	0.627	0.627	0.000	0.000	0.000	0.000
308	A	502	HOH	0	-0.005	-0.017	24.332	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	503	HOH	0	-0.035	-0.036	16.949	0.011	0.011	0.000	0.000	0.000	0.000
310	A	504	HOH	0	-0.006	-0.024	11.639	0.020	0.020	0.000	0.000	0.000	0.000
311	A	505	HOH	0	-0.026	-0.035	10.432	0.178	0.178	0.000	0.000	0.000	0.000
312	A	506	HOH	0	-0.019	-0.023	24.658	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	508	HOH	0	0.007	0.000	22.181	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	509	HOH	0	-0.021	-0.039	23.977	0.022	0.022	0.000	0.000	0.000	0.000
315	A	510	HOH	0	0.003	-0.004	21.312	0.016	0.016	0.000	0.000	0.000	0.000
316	A	511	HOH	0	-0.001	-0.004	9.052	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	512	HOH	0	-0.026	-0.036	4.043	-0.699	-0.546	0.002	-0.069	-0.086	0.000
318	A	513	HOH	0	-0.021	-0.030	17.255	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	516	HOH	0	-0.025	-0.025	14.335	-0.059	-0.059	0.000	0.000	0.000	0.000
320	A	517	HOH	0	-0.035	-0.046	13.233	0.095	0.095	0.000	0.000	0.000	0.000
321	A	518	HOH	0	-0.019	-0.020	10.179	0.060	0.060	0.000	0.000	0.000	0.000
322	A	519	HOH	0	-0.034	-0.037	33.787	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	520	HOH	0	0.004	-0.008	9.939	0.028	0.028	0.000	0.000	0.000	0.000
324	A	522	HOH	0	-0.021	-0.019	17.724	0.040	0.040	0.000	0.000	0.000	0.000
325	A	523	HOH	0	-0.020	-0.025	13.380	-0.091	-0.091	0.000	0.000	0.000	0.000
326	A	524	HOH	0	-0.060	-0.044	27.424	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	525	HOH	0	0.038	0.013	25.657	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	526	HOH	0	0.007	0.000	23.664	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	527	HOH	0	-0.027	-0.025	38.045	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	528	HOH	0	-0.018	-0.019	16.367	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	529	HOH	0	0.008	-0.004	21.629	0.003	0.003	0.000	0.000	0.000	0.000
332	A	530	HOH	0	-0.009	-0.012	23.294	0.005	0.005	0.000	0.000	0.000	0.000
333	A	532	HOH	0	0.032	0.017	40.748	0.002	0.002	0.000	0.000	0.000	0.000
334	A	534	HOH	0	0.004	0.001	19.790	0.007	0.007	0.000	0.000	0.000	0.000
335	A	536	HOH	0	0.005	0.008	21.144	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:UED )