FMO DATABASE

FMODB ID: 1JMQZ

Calculation Name: 2G1S-B-Xray76

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2h-1,4-benzoxazin-3(4h)-one

ligand 3-letter code: 4IG

PDB ID: 2G1S

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5200597.408114
FMO2-HF: Nuclear repulsion	5069690.044484
FMO2-HF: Total energy	-130907.363631
FMO2-MP2: Total energy	-131286.280965

3D Structure

Snapshot

Ligand structure

4IG

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.
-114.497	-85.565	102.394	-40.164	-91.165	0.079

Interactive mode: IFIE and PIEDA for fragment #331(B:886:4IG )

Summations of interaction energy for fragment #331(B:886:4IG )

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.
-114.497	-85.565	102.394	-40.164	-91.165	-0.079

Interaction energy analysis for fragmet #331(B:886:4IG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.079 / q_NPA : -0.069

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	B	3	SER	1	0.747	0.856	17.380	0.776	0.776	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.070	0.042	14.454	-0.096	-0.096	0.000	0.000	0.000	0.000
3	B	5	VAL	0	-0.008	0.012	10.319	0.129	0.129	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.000	-0.007	11.016	-0.174	-0.174	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.041	-0.022	5.368	0.040	0.040	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.033	-0.022	7.918	-0.053	-0.053	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.028	-0.016	6.757	0.671	0.671	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.036	0.025	5.451	-0.343	-0.343	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.066	0.024	6.963	0.476	0.476	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.805	-0.890	6.934	-0.891	-0.891	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.091	-0.041	4.033	-0.870	-0.547	0.000	-0.040	-0.284	0.000
12	B	14	GLN	0	0.044	0.052	2.036	-10.034	-8.300	11.316	-4.173	-8.877	0.010
13	B	15	TYR	0	0.011	-0.005	2.029	-6.348	-6.626	5.794	-1.208	-4.309	0.013
14	B	16	TYR	0	0.038	0.010	2.950	-2.115	-1.023	0.195	-0.282	-1.005	-0.007
15	B	17	GLY	0	0.040	0.019	5.698	-0.177	-0.177	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.984	-0.983	9.048	0.163	0.163	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.029	-0.008	9.973	-0.184	-0.184	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.031	-0.009	13.191	0.124	0.124	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.002	0.012	12.176	-0.079	-0.079	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.032	0.017	16.658	0.059	0.059	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.073	-0.010	20.282	-0.029	-0.029	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.022	-0.024	23.770	0.007	0.007	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.001	0.008	19.254	0.015	0.015	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.005	-0.005	17.450	0.077	0.077	0.000	0.000	0.000	0.000
25	B	27	THR	0	0.004	-0.017	15.343	-0.044	-0.044	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.019	-0.012	10.717	0.084	0.084	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.978	1.002	9.429	-1.099	-1.099	0.000	0.000	0.000	0.000
28	B	30	VAL	0	0.025	0.011	6.118	0.261	0.261	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.066	0.036	2.301	-2.897	-0.311	2.414	-1.058	-3.941	0.001
30	B	32	PHE	0	-0.026	-0.017	4.095	-0.647	-0.323	0.001	-0.048	-0.277	0.000
31	B	33	ASP	-1	-0.676	-0.791	1.855	-8.903	-25.809	33.943	-7.145	-9.892	-0.050
32	B	34	THR	0	-0.017	-0.002	4.338	0.712	0.943	0.000	-0.061	-0.170	0.000
33	B	35	GLY	0	0.008	-0.001	2.463	1.654	2.567	1.035	-0.993	-0.955	0.002
34	B	36	SER	0	-0.102	-0.057	3.199	3.000	4.449	0.077	-0.299	-1.228	0.005
35	B	37	SER	0	0.023	-0.008	4.820	-0.880	-0.822	-0.001	-0.002	-0.054	0.000
36	B	38	ASN	0	-0.021	-0.009	7.138	0.149	0.149	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.022	0.016	6.793	-0.211	-0.211	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.047	-0.033	4.315	-0.136	0.274	-0.001	-0.028	-0.382	0.000
39	B	41	VAL	0	0.049	0.031	7.815	-0.070	-0.070	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.051	0.024	9.714	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.004	-0.025	12.452	-0.086	-0.086	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.011	0.007	15.913	0.070	0.070	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.886	0.936	19.019	-0.265	-0.265	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.071	-0.014	11.321	0.026	0.026	0.000	0.000	0.000	0.000
45	B	47	SER	0	-0.003	0.006	16.748	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.964	0.977	16.840	-0.570	-0.570	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.039	-0.020	17.968	0.031	0.031	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.010	0.015	12.631	0.025	0.025	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.070	0.020	13.612	0.016	0.016	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.039	0.002	9.301	-0.026	-0.026	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.070	-0.033	13.637	-0.129	-0.129	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.071	-0.039	11.833	-0.108	-0.108	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.046	0.033	7.751	-0.195	-0.195	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.870	0.961	12.876	-0.465	-0.465	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.037	-0.029	13.704	0.002	0.002	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.039	-0.012	15.097	-0.062	-0.062	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.865	-0.921	16.839	0.284	0.284	0.000	0.000	0.000	0.000
58	B	61	ALA	0	-0.002	-0.011	20.511	-0.033	-0.033	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.155	-0.087	21.670	-0.032	-0.032	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.849	-0.915	23.206	0.173	0.173	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.067	-0.030	21.879	-0.025	-0.025	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.061	-0.035	24.089	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.057	-0.063	22.358	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	67	TYR	0	-0.007	0.020	20.258	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.861	0.923	22.265	0.044	0.044	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.027	0.015	22.198	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.844	0.895	20.263	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.052	0.037	20.974	0.014	0.014	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.044	-0.011	18.001	0.017	0.017	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.882	-0.931	17.499	0.399	0.399	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.055	-0.029	11.632	-0.054	-0.054	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.018	0.002	10.996	0.029	0.029	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.021	-0.008	6.704	-0.081	-0.081	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.940	0.962	6.777	-1.278	-1.278	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.060	0.045	2.570	-9.255	-2.220	4.169	-2.263	-8.941	0.009
76	B	79	SER	0	-0.004	-0.016	2.455	-2.342	0.037	0.881	-1.103	-2.156	0.008
77	B	80	THR	0	0.016	0.008	2.377	-15.537	-8.648	6.727	-4.804	-8.811	0.026
78	B	81	GLY	0	0.018	0.015	3.800	-0.548	0.138	0.007	-0.120	-0.573	0.000
79	B	82	THR	0	-0.063	-0.034	4.625	-0.290	-0.071	-0.001	-0.012	-0.206	0.000
80	B	83	VAL	0	0.020	0.030	6.121	0.001	0.001	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.017	0.004	8.573	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.062	0.032	12.141	0.022	0.022	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.009	0.010	14.794	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.049	-0.030	14.166	-0.024	-0.024	0.000	0.000	0.000	0.000
85	B	88	SER	0	0.000	-0.018	16.357	0.017	0.017	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.029	-0.029	17.173	-0.038	-0.038	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.680	-0.808	18.273	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.019	-0.003	18.477	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.037	0.007	12.713	0.032	0.032	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.060	-0.039	16.434	-0.034	-0.034	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.031	-0.003	13.286	0.009	0.009	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.073	0.043	15.618	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.013	0.008	16.946	-0.032	-0.032	0.000	0.000	0.000	0.000
94	B	97	ILE	0	-0.001	0.001	18.375	0.027	0.027	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.009	-0.002	18.739	0.013	0.013	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.009	0.005	16.882	0.005	0.005	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.017	-0.004	18.436	0.019	0.019	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.048	0.047	13.749	-0.077	-0.077	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.075	-0.021	16.304	0.079	0.079	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.002	0.000	11.900	-0.090	-0.090	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.011	-0.009	11.370	0.057	0.057	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.778	-0.855	11.974	0.235	0.235	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.016	-0.008	9.161	0.015	0.015	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.016	-0.025	12.583	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.925	-0.968	12.511	0.865	0.865	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.016	0.005	7.614	0.078	0.078	0.000	0.000	0.000	0.000
107	B	110	PRO	0	-0.014	-0.010	7.172	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.035	0.016	7.551	0.277	0.277	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.030	0.027	4.691	0.026	0.241	-0.001	-0.007	-0.208	0.000
110	B	113	PRO	0	0.031	-0.019	2.549	-4.744	-1.316	2.946	-1.489	-4.886	0.013
111	B	114	PHE	0	0.080	0.015	3.409	-2.176	-0.269	0.147	-0.437	-1.617	-0.004
112	B	115	MET	0	-0.051	0.008	5.472	-0.650	-0.497	-0.001	-0.008	-0.145	0.000
113	B	116	LEU	0	-0.087	-0.045	2.539	-2.543	-0.976	3.219	-1.191	-3.595	0.012
114	B	117	ALA	0	-0.048	-0.005	3.447	-1.372	-0.107	0.026	-0.313	-0.978	0.001
115	B	118	GLU	-1	-0.865	-0.939	4.142	1.163	1.529	0.001	-0.039	-0.328	0.000
116	B	119	PHE	0	-0.147	-0.063	2.888	-6.009	-1.370	1.506	-1.252	-4.893	0.005
117	B	120	ASP	-1	-0.796	-0.914	7.442	0.996	0.996	0.000	0.000	0.000	0.000
118	B	121	GLY	0	-0.004	-0.028	6.303	0.115	0.115	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.051	-0.002	2.165	-0.429	-1.483	4.988	-0.695	-3.239	-0.001
120	B	123	VAL	0	0.006	0.000	4.234	0.377	0.538	0.000	-0.027	-0.135	0.000
121	B	124	GLY	0	-0.012	-0.005	6.083	-0.538	-0.538	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.068	-0.043	6.556	0.663	0.663	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.023	0.009	7.280	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.040	-0.012	8.214	0.376	0.376	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.070	0.024	11.289	0.082	0.082	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.913	-0.961	13.946	-0.670	-0.670	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.032	-0.008	8.947	0.277	0.277	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.041	-0.005	10.438	0.154	0.154	0.000	0.000	0.000	0.000
129	B	132	ILE	0	-0.008	-0.004	9.612	0.088	0.088	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.006	-0.001	12.710	-0.038	-0.038	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.886	0.938	15.720	0.109	0.109	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.027	-0.011	13.757	-0.020	-0.020	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.006	0.001	14.405	-0.050	-0.050	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.062	0.047	11.778	0.051	0.051	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.049	0.008	11.174	0.053	0.053	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.007	0.004	13.029	0.043	0.043	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.789	-0.897	14.815	-0.870	-0.870	0.000	0.000	0.000	0.000
138	B	141	ASN	0	-0.024	-0.044	16.667	0.106	0.106	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.046	-0.025	15.722	0.067	0.067	0.000	0.000	0.000	0.000
140	B	143	ILE	0	0.004	0.013	18.121	0.063	0.063	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.034	-0.015	20.682	0.072	0.072	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.116	-0.051	21.651	0.035	0.035	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.009	-0.001	24.339	0.024	0.024	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.022	-0.010	23.269	0.028	0.028	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.068	-0.025	18.915	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.922	0.955	22.968	0.591	0.591	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.917	-0.958	21.922	-0.755	-0.755	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.890	-0.937	18.849	-0.980	-0.980	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.019	0.002	16.801	-0.080	-0.080	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.023	-0.013	10.136	0.127	0.127	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.011	-0.014	12.874	-0.207	-0.207	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.004	-0.005	5.536	0.003	0.003	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.022	0.021	9.131	0.033	0.033	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.037	-0.028	2.845	-0.102	1.245	0.299	-0.551	-1.095	-0.003
155	B	158	ASN	0	0.042	0.033	7.808	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.918	0.938	8.917	0.823	0.823	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.851	-0.920	10.604	0.303	0.303	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.117	-0.072	12.080	-0.089	-0.089	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.865	-0.914	15.751	0.283	0.283	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.106	-0.056	18.267	0.046	0.046	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.013	-0.029	18.088	-0.046	-0.046	0.000	0.000	0.000	0.000
162	B	165	GLN	0	0.007	0.030	16.952	0.003	0.003	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.018	-0.014	15.522	-0.036	-0.036	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.012	0.015	12.007	0.073	0.073	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.062	0.023	9.690	-0.045	-0.045	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.066	0.000	7.989	-0.244	-0.244	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.046	-0.026	9.066	0.190	0.190	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.035	0.037	8.612	-0.209	-0.209	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.047	-0.031	10.511	0.293	0.293	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.006	-0.006	12.924	-0.102	-0.102	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.011	-0.018	15.842	0.145	0.145	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.003	-0.011	17.513	0.101	0.101	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.021	0.011	16.531	-0.190	-0.190	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.837	-0.917	16.273	-0.649	-0.649	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.026	-0.028	17.724	-0.039	-0.039	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.034	-0.002	18.669	0.041	0.041	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.046	-0.019	14.674	0.077	0.077	0.000	0.000	0.000	0.000
178	B	181	TYR	0	0.008	-0.002	15.876	-0.127	-0.127	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.949	-0.962	18.304	-0.586	-0.586	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.055	-0.026	21.412	-0.049	-0.049	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.030	-0.031	23.303	0.003	0.003	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.024	0.020	16.510	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.037	0.001	20.685	0.127	0.127	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.061	-0.055	19.017	-0.069	-0.069	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.054	-0.013	17.075	0.133	0.133	0.000	0.000	0.000	0.000
186	B	189	ASN	0	0.003	-0.016	17.564	-0.151	-0.151	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.022	0.003	13.278	-0.041	-0.041	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.062	-0.020	15.687	0.140	0.140	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.937	0.956	14.945	0.904	0.904	0.000	0.000	0.000	0.000
190	B	193	THR	0	0.002	0.006	15.488	-0.097	-0.097	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.024	0.016	13.705	0.093	0.093	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.006	-0.018	9.185	-0.040	-0.040	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.011	0.023	7.888	0.299	0.299	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.073	-0.038	9.306	-0.284	-0.284	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.012	0.000	11.315	0.288	0.288	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.021	-0.016	14.569	0.027	0.027	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.011	0.005	14.795	-0.115	-0.115	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.874	0.919	18.079	0.837	0.837	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.114	0.035	20.264	0.053	0.053	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.056	-0.042	17.599	-0.090	-0.090	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.009	0.005	20.724	0.105	0.105	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.022	0.023	22.283	-0.069	-0.069	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.000	-0.010	24.220	0.062	0.062	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.055	-0.032	26.259	-0.015	-0.015	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.004	0.001	28.651	0.014	0.014	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.005	-0.010	24.280	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	210	LEU	0	-0.003	-0.001	23.873	0.012	0.012	0.000	0.000	0.000	0.000
208	B	211	LEU	0	0.018	0.006	19.489	0.016	0.016	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.165	-0.050	16.831	-0.048	-0.048	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.878	-0.938	21.135	-0.392	-0.392	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.916	-0.946	24.343	-0.369	-0.369	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.057	-0.014	21.215	0.001	0.001	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.002	-0.006	13.589	-0.056	-0.056	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.044	0.012	11.630	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	219	LEU	0	0.001	0.001	4.957	0.239	0.239	0.000	0.000	0.000	0.000
216	B	220	VAL	0	-0.002	0.016	8.027	-0.313	-0.313	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.814	-0.901	1.821	-30.628	-34.404	12.861	-4.583	-4.502	-0.060
218	B	222	THR	0	0.010	-0.021	4.728	-0.962	-0.674	-0.001	-0.058	-0.230	0.000
219	B	223	GLY	0	0.044	0.039	2.396	-3.565	-1.541	3.376	-1.936	-3.463	-0.014
220	B	224	ALA	0	-0.026	0.003	2.291	-10.114	-6.466	5.380	-2.734	-6.294	-0.038
221	B	225	SER	0	-0.039	-0.059	2.537	-3.190	-0.324	1.073	-1.135	-2.803	-0.007
222	B	226	TYR	0	-0.001	-0.023	3.731	1.256	1.595	0.011	-0.002	-0.347	0.000
223	B	227	ILE	0	-0.022	0.016	7.427	-0.692	-0.692	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.049	-0.034	7.814	0.573	0.573	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.094	0.034	9.798	-0.119	-0.119	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.037	0.030	11.991	0.118	0.118	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.022	-0.020	13.820	-0.066	-0.066	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.023	0.011	15.127	-0.045	-0.045	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.078	-0.041	16.002	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.015	0.007	13.229	-0.020	-0.020	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.949	-0.965	16.582	0.033	0.033	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.993	0.992	19.499	0.328	0.328	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.009	0.006	16.780	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.024	-0.021	14.860	0.017	0.017	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.991	-0.991	19.977	-0.114	-0.114	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.040	-0.017	23.255	0.019	0.019	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.026	-0.014	19.523	0.001	0.001	0.000	0.000	0.000	0.000
238	B	242	GLY	0	-0.012	0.010	23.229	0.022	0.022	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.050	-0.018	18.107	0.049	0.049	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.944	0.964	19.449	0.047	0.047	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.951	0.980	12.595	-0.272	-0.272	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.911	0.967	12.030	-0.394	-0.394	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.036	-0.013	12.888	0.002	0.002	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.023	-0.011	8.549	0.006	0.006	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.861	-0.909	8.596	0.493	0.493	0.000	0.000	0.000	0.000
246	B	250	TYR	0	-0.002	-0.011	11.251	0.043	0.043	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.045	-0.032	14.239	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.069	0.035	16.590	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.934	0.970	19.730	0.042	0.042	0.000	0.000	0.000	0.000
250	B	291	CYS	0	0.001	0.022	16.165	0.031	0.031	0.000	0.000	0.000	0.000
251	B	255	ASN	0	-0.003	-0.026	21.580	-0.023	-0.023	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.925	-0.975	24.446	-0.099	-0.099	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.018	0.076	22.094	-0.028	-0.028	0.000	0.000	0.000	0.000
254	B	258	PRO	0	0.010	-0.014	22.846	-0.044	-0.044	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.114	-0.087	24.249	-0.015	-0.015	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.046	-0.006	21.075	0.001	0.001	0.000	0.000	0.000	0.000
257	B	261	PRO	0	-0.001	0.003	23.649	-0.021	-0.021	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.822	-0.913	21.478	-0.633	-0.633	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.028	-0.012	17.972	0.032	0.032	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.030	0.005	19.173	-0.097	-0.097	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.028	0.012	15.146	0.000	0.000	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.064	0.046	18.912	-0.030	-0.030	0.000	0.000	0.000	0.000
263	B	267	LEU	0	0.005	-0.001	15.346	-0.020	-0.020	0.000	0.000	0.000	0.000
264	B	268	GLY	0	-0.003	-0.008	19.388	0.043	0.043	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.072	-0.038	21.668	0.038	0.038	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.947	0.991	21.128	0.999	0.999	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.829	-0.934	22.356	-0.825	-0.825	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.082	-0.037	17.229	0.011	0.011	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.035	-0.012	18.775	-0.055	-0.055	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.035	-0.007	13.233	-0.050	-0.050	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.024	0.014	17.415	0.098	0.098	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.051	0.020	17.814	-0.081	-0.081	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.011	-0.017	17.860	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.808	-0.896	14.414	-0.990	-0.990	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.039	-0.025	13.072	-0.175	-0.175	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.035	-0.004	14.509	0.030	0.030	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.039	0.009	9.210	-0.010	-0.010	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.028	-0.024	15.216	0.085	0.085	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.906	-0.951	13.720	0.337	0.337	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.094	-0.053	16.988	0.045	0.045	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.099	0.038	20.590	-0.035	-0.035	0.000	0.000	0.000	0.000
282	B	286	SER	0	0.015	0.017	23.161	-0.005	-0.005	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.027	0.010	23.897	0.003	0.003	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.860	0.911	24.989	-0.056	-0.056	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.965	0.985	19.659	-0.164	-0.164	0.000	0.000	0.000	0.000
286	B	290	LEU	0	0.002	0.004	17.713	-0.031	-0.031	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.089	0.041	10.622	0.036	0.036	0.000	0.000	0.000	0.000
288	B	293	LEU	0	-0.008	0.023	13.659	-0.056	-0.056	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.018	0.009	10.088	0.053	0.053	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.020	0.001	10.770	-0.488	-0.488	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.036	-0.007	7.889	0.531	0.531	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.005	-0.011	10.706	-0.245	-0.245	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.012	-0.022	3.962	0.310	0.475	0.000	-0.015	-0.150	0.000
294	B	299	ASP	-1	-0.842	-0.888	9.143	-0.048	-0.048	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.013	0.001	6.653	0.350	0.350	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.028	0.010	9.248	-0.220	-0.220	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.002	0.025	11.730	-0.051	-0.051	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.036	-0.036	12.850	0.142	0.142	0.000	0.000	0.000	0.000
299	B	304	THR	0	0.027	-0.001	7.699	-0.123	-0.123	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.014	0.037	11.076	-0.247	-0.247	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.021	-0.016	11.950	0.078	0.078	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.055	-0.063	10.044	-0.052	-0.052	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.016	0.009	10.900	0.031	0.031	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.022	-0.001	6.093	-0.084	-0.084	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.016	-0.012	8.136	0.295	0.295	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.090	0.045	6.251	-0.582	-0.582	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.018	-0.011	3.546	1.276	1.498	0.009	-0.050	-0.181	0.000
308	B	313	THR	0	-0.072	-0.033	5.072	0.748	0.766	-0.001	-0.003	-0.015	0.000
309	B	314	PHE	0	0.000	0.001	8.562	0.541	0.541	0.000	0.000	0.000	0.000
310	B	315	ILE	0	0.000	0.000	6.049	0.337	0.337	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.852	0.941	6.406	2.256	2.256	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.768	0.898	9.553	1.331	1.331	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.051	-0.038	12.201	0.309	0.309	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.115	0.074	12.049	-0.359	-0.359	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.032	-0.038	10.876	-0.048	-0.048	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.802	-0.869	12.706	-1.260	-1.260	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.009	-0.018	9.466	-0.039	-0.039	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.724	-0.869	13.995	-0.895	-0.895	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.892	0.939	13.745	1.151	1.151	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.923	0.988	16.981	0.732	0.732	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.135	-0.096	20.220	0.137	0.137	0.000	0.000	0.000	0.000
322	B	327	ASN	0	0.005	0.025	16.923	-0.071	-0.071	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.891	0.942	17.209	0.996	0.996	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.021	0.007	11.606	-0.095	-0.095	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.007	0.009	15.760	0.160	0.160	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.014	-0.007	12.380	-0.154	-0.154	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.050	0.011	16.431	0.169	0.169	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.042	-0.011	16.411	-0.133	-0.133	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.025	0.015	13.612	0.052	0.052	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.059	-0.025	15.611	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:886:4IG )