FMO DATABASE

FMODB ID: PJ259

Calculation Name: 4GJA-A-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0M3

PDB ID: 4GJA

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	0M3=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5250480.274412
FMO2-HF: Nuclear repulsion	5119361.85241
FMO2-HF: Total energy	-131118.422001
FMO2-MP2: Total energy	-131497.267785

3D Structure

Snapshot

Ligand structure

0M3

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.
-384.326	-350.127	111.618	-49.234	-96.587	0.212

Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0M3)

Summations of interaction energy for fragment #331(A:1001:0M3)

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.
-384.326	-350.127	111.618	-49.234	-96.587	-0.212

Interaction energy analysis for fragmet #331(A:1001:0M3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.874

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	2	SER	1	0.737	0.855	19.263	14.855	14.855	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.059	0.024	17.789	-0.518	-0.518	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.019	0.017	12.974	0.622	0.622	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.008	0.005	15.093	-0.727	-0.727	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.052	-0.023	10.133	-0.717	-0.717	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.013	-0.005	11.618	1.774	1.774	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.044	-0.016	10.518	-2.951	-2.951	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.038	0.018	5.606	2.215	2.215	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.024	0.004	7.241	-1.885	-1.885	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.810	-0.903	9.239	-20.531	-20.531	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.105	-0.050	4.584	-2.427	-2.304	-0.001	-0.006	-0.116	0.000
12	A	13	GLN	0	-0.013	0.004	2.462	-7.064	-5.379	1.672	-0.877	-2.481	-0.007
13	A	14	TYR	0	0.024	0.018	5.491	3.028	3.028	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.042	-0.044	7.158	-3.214	-3.214	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.065	0.031	9.130	2.079	2.079	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.980	-0.976	11.205	-17.344	-17.344	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.040	-0.022	11.304	0.036	0.036	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.008	0.006	14.330	0.310	0.310	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.022	-0.017	12.961	-0.209	-0.209	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.045	0.023	17.587	0.336	0.336	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.086	-0.024	21.038	0.043	0.043	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.031	-0.004	24.739	0.330	0.330	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.010	-0.008	20.483	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.026	0.024	18.450	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.010	-0.004	16.695	-0.491	-0.491	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.021	-0.011	11.852	0.041	0.041	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.873	0.927	10.908	17.818	17.818	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.019	-0.025	7.415	-0.604	-0.604	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.050	0.034	2.536	-1.048	0.009	0.927	-0.325	-1.659	-0.001
30	A	31	PHE	0	-0.002	-0.002	4.812	-1.096	-0.961	-0.001	-0.009	-0.126	0.000
31	A	32	ASP	-1	-0.720	-0.809	1.800	-138.023	-137.555	14.889	-8.181	-7.175	-0.091
32	A	33	THR	0	0.009	0.005	4.532	0.607	0.814	-0.001	-0.021	-0.186	0.000
33	A	34	GLY	0	0.014	0.003	1.978	9.919	9.170	3.535	-1.479	-1.306	-0.009
34	A	35	SER	0	-0.099	-0.080	2.685	10.474	10.793	1.262	0.738	-2.319	-0.014
35	A	36	SER	0	0.053	0.003	4.477	3.589	3.728	0.000	-0.021	-0.118	0.000
36	A	37	ASN	0	-0.024	-0.016	7.291	2.284	2.284	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.028	0.028	6.695	-3.067	-3.067	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.020	-0.023	3.602	2.870	3.486	0.005	-0.113	-0.508	0.001
39	A	40	VAL	0	0.036	0.033	7.809	-1.596	-1.596	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.033	0.017	9.871	0.466	0.466	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.003	-0.014	12.020	0.796	0.796	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.017	-0.038	15.396	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.897	0.952	18.357	13.264	13.264	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.079	-0.014	9.885	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.003	0.006	16.549	0.542	0.542	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.914	0.943	16.136	12.387	12.387	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.005	-0.001	17.206	0.158	0.158	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.062	-0.050	11.816	-0.382	-0.382	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.003	-0.012	11.193	-0.296	-0.296	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.078	0.030	8.001	0.291	0.291	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.044	-0.022	12.885	0.786	0.786	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.054	-0.030	11.413	0.744	0.744	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.000	0.005	7.008	0.679	0.679	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.782	0.881	11.806	17.901	17.901	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.053	-0.028	13.517	-0.820	-0.820	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.015	-0.008	15.359	0.403	0.403	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.802	-0.877	17.028	-12.136	-12.136	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.013	-0.014	20.352	0.018	0.018	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.080	-0.050	22.054	0.397	0.397	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.913	-0.942	23.321	-10.658	-10.658	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.071	-0.066	22.019	-0.081	-0.081	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.028	-0.014	24.233	0.054	0.054	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.039	-0.034	22.852	0.336	0.336	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.039	-0.017	18.950	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.819	0.895	21.799	13.052	13.052	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.041	0.056	19.303	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.826	0.882	19.157	13.477	13.477	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.018	0.024	21.200	0.183	0.183	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.038	-0.033	17.849	0.156	0.156	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.874	-0.923	16.740	-14.270	-14.270	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.049	-0.032	10.955	-0.332	-0.332	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.041	-0.025	8.810	0.383	0.383	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.037	-0.006	6.224	-0.421	-0.421	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.961	0.973	3.395	24.150	24.686	0.010	-0.058	-0.488	0.000
75	A	77	TYR	0	0.013	0.004	2.135	-15.032	-8.016	11.467	-4.425	-14.058	0.002
76	A	78	SER	0	-0.022	-0.023	1.814	-14.769	-16.321	22.642	-8.075	-13.015	0.043
77	A	79	THR	0	0.022	0.010	2.411	-6.360	-2.093	2.260	-0.742	-5.785	0.009
78	A	80	GLY	0	0.046	0.019	4.510	0.806	1.106	0.000	-0.021	-0.279	0.000
79	A	81	THR	0	-0.099	-0.055	5.137	-2.450	-2.295	-0.001	-0.004	-0.149	0.000
80	A	82	VAL	0	0.025	0.029	5.463	1.324	1.324	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.043	-0.044	7.756	-0.773	-0.773	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.075	0.046	11.244	0.125	0.125	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.035	0.017	13.798	0.161	0.161	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.043	-0.014	13.457	-0.574	-0.574	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.035	-0.032	15.766	1.243	1.243	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.016	-0.008	16.603	-0.431	-0.431	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.709	-0.795	18.308	-12.297	-12.297	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.011	0.001	19.208	-0.428	-0.428	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.002	0.000	13.878	-0.392	-0.392	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.037	-0.020	17.872	0.420	0.420	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.037	0.006	13.512	-0.682	-0.682	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.069	0.038	16.404	0.342	0.342	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.025	0.005	18.230	0.550	0.550	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.014	0.000	19.004	0.684	0.684	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	0.009	19.524	-0.703	-0.703	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.005	0.013	16.867	0.385	0.385	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.018	0.003	19.401	0.031	0.031	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.021	-0.018	13.708	0.120	0.120	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.018	-0.006	15.513	0.739	0.739	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.017	-0.010	11.632	-1.344	-1.344	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.014	-0.001	10.815	1.179	1.179	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.710	-0.823	11.315	-15.023	-15.023	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.028	-0.009	8.291	0.378	0.378	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.039	0.004	11.680	0.462	0.462	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.872	-0.897	12.231	-15.320	-15.320	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.025	0.011	7.053	-1.809	-1.809	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.010	0.005	7.627	0.950	0.950	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.031	0.004	7.157	-0.993	-0.993	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.017	0.016	6.539	-0.536	-0.536	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.017	-0.011	2.849	-0.524	0.644	0.191	-0.397	-0.962	0.004
111	A	113	PHE	0	0.045	-0.006	3.017	-4.725	-1.996	0.187	-0.858	-2.057	-0.004
112	A	114	MET	0	-0.025	0.003	4.028	0.098	0.221	-0.001	0.001	-0.123	0.000
113	A	115	LEU	0	-0.053	-0.014	2.419	0.307	1.078	0.498	-0.260	-1.009	0.000
114	A	116	ALA	0	-0.012	0.016	2.903	-4.133	-2.374	0.484	-0.617	-1.626	-0.001
115	A	117	GLU	-1	-0.743	-0.833	3.690	-16.877	-16.724	0.022	-0.018	-0.158	0.000
116	A	118	PHE	0	-0.077	-0.033	2.725	-4.432	-1.003	2.946	-1.170	-5.205	0.013
117	A	119	ASP	-1	-0.728	-0.855	7.132	-18.566	-18.566	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.010	-0.005	6.807	0.406	0.406	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.069	-0.022	2.152	-3.060	-3.284	3.876	-0.694	-2.958	0.002
120	A	122	VAL	0	0.018	-0.001	5.079	3.844	3.935	-0.001	-0.009	-0.082	0.000
121	A	123	GLY	0	0.004	0.006	6.481	-3.479	-3.479	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.039	-0.028	6.990	5.702	5.702	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.004	0.022	8.046	1.892	1.892	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.007	0.001	8.761	3.276	3.276	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.018	0.017	11.261	-1.047	-1.047	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.828	-0.920	13.203	-19.046	-19.046	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.040	-0.007	4.838	0.240	0.240	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.009	0.015	9.378	-1.155	-1.155	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.008	0.001	7.152	2.666	2.666	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.019	0.001	10.890	0.163	0.163	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.783	0.899	12.167	20.023	20.023	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.010	0.013	12.023	0.904	0.904	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.035	0.014	13.856	-1.144	-1.144	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.020	0.031	11.565	0.221	0.221	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.054	0.028	11.839	1.373	1.373	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.029	0.010	13.412	1.223	1.223	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.751	-0.860	14.323	-19.467	-19.467	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.002	-0.014	16.441	1.920	1.920	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.003	-0.005	15.858	0.932	0.932	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.022	-0.009	17.653	0.853	0.853	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.093	-0.053	20.952	0.955	0.955	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.045	-0.035	22.356	0.342	0.342	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.007	0.007	24.018	0.408	0.408	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.061	-0.019	21.933	0.298	0.298	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.043	-0.019	19.440	-0.549	-0.549	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.794	0.899	23.287	12.467	12.467	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.804	-0.891	22.912	-11.937	-11.937	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.842	-0.927	19.137	-16.616	-16.616	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.008	-0.016	17.620	-0.441	-0.441	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.022	-0.015	10.531	0.269	0.269	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.009	-0.011	14.891	-1.021	-1.021	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.014	-0.013	8.765	-0.298	-0.298	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.055	-0.043	13.894	0.360	0.360	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.019	-0.030	6.899	0.412	0.412	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.047	0.052	13.627	0.802	0.802	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.805	0.856	13.827	15.344	15.344	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.812	-0.911	12.196	-17.536	-17.536	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.057	-0.033	14.525	1.006	1.006	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.857	-0.919	14.984	-12.992	-12.992	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.072	-0.039	16.788	0.542	0.542	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.050	-0.023	19.735	0.535	0.535	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.093	-0.042	20.009	0.298	0.298	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.004	-0.006	19.333	0.297	0.297	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.006	0.000	17.883	-0.416	-0.416	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.030	14.708	-0.223	-0.223	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.056	0.002	13.591	-1.283	-1.283	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.084	-0.058	14.654	0.726	0.726	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.013	0.028	10.054	-1.079	-1.079	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.032	-0.022	14.502	1.484	1.484	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.031	0.013	13.665	-0.573	-0.573	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.043	0.010	17.539	1.036	1.036	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.023	-0.029	19.630	1.009	1.009	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.017	-0.003	19.366	-1.342	-1.342	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.798	-0.881	20.896	-13.325	-13.325	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.001	-0.008	22.759	-0.308	-0.308	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.039	-0.013	24.293	0.431	0.431	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.039	-0.036	19.790	0.108	0.108	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.025	0.000	20.863	-0.748	-0.748	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.854	-0.905	22.531	-11.132	-11.132	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.024	0.003	24.206	-0.378	-0.378	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.040	-0.023	26.077	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.023	-0.003	18.405	-0.188	-0.188	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.047	-0.010	21.473	0.458	0.458	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.031	-0.028	19.402	-0.510	-0.510	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.031	-0.014	16.838	0.867	0.867	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.029	-0.023	17.282	-0.344	-0.344	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.045	-0.017	12.321	-0.275	-0.275	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.045	-0.010	12.852	0.926	0.926	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.819	0.902	7.978	20.678	20.678	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.032	0.012	12.306	-1.525	-1.525	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.020	-0.022	11.485	0.355	0.355	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.009	-0.021	6.221	-2.287	-2.287	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.008	0.004	7.575	3.217	3.217	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.021	-0.017	7.707	-1.333	-1.333	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.013	0.006	10.401	1.718	1.718	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.041	-0.042	13.435	-0.133	-0.133	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.015	0.012	12.790	0.022	0.022	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.861	0.911	16.216	13.517	13.517	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.044	0.032	18.563	0.769	0.769	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.012	-0.004	15.696	-0.623	-0.623	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.028	-0.024	19.134	0.592	0.592	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.042	0.016	21.440	-0.631	-0.631	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.010	0.015	23.818	0.616	0.616	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.053	-0.023	27.174	-0.135	-0.135	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.051	-0.024	26.498	0.294	0.294	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.016	-0.014	22.985	-0.464	-0.464	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.038	-0.011	20.927	0.372	0.372	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.007	-0.011	16.265	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.075	-0.004	13.273	-0.770	-0.770	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.779	-0.893	17.496	-12.547	-12.547	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.913	-0.957	16.108	-14.341	-14.341	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.018	0.001	18.257	0.186	0.186	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.010	-0.006	10.215	-0.349	-0.349	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.033	0.017	9.790	-0.655	-0.655	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.030	-0.014	3.733	0.069	0.976	0.052	-0.200	-0.760	0.001
216	A	219	VAL	0	0.023	0.006	7.714	-1.972	-1.972	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.772	-0.873	1.810	-146.856	-147.194	17.569	-9.210	-8.021	-0.117
218	A	221	THR	0	0.034	-0.008	4.695	-2.866	-2.656	-0.001	-0.011	-0.199	0.000
219	A	222	GLY	0	0.038	0.039	2.573	7.705	8.915	0.643	-0.570	-1.283	-0.002
220	A	223	ALA	0	-0.055	-0.013	1.938	-29.245	-26.650	10.939	-5.833	-7.701	-0.078
221	A	224	SER	0	-0.010	-0.029	3.507	7.256	8.310	0.020	-0.257	-0.816	-0.002
222	A	225	TYR	0	-0.024	-0.018	5.626	4.710	4.710	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.014	0.020	7.571	-3.505	-3.505	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.033	-0.026	6.729	0.463	0.463	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.100	0.038	8.979	0.050	0.050	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.061	0.035	8.815	-0.337	-0.337	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.019	-0.030	9.172	0.481	0.481	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.029	-0.033	11.233	0.365	0.365	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.041	-0.027	12.923	0.937	0.937	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.041	-0.011	11.178	0.043	0.043	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.906	-0.933	14.353	-13.476	-13.476	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.872	0.937	17.056	13.007	13.007	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.016	0.006	15.517	0.262	0.262	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.046	-0.028	14.991	0.547	0.547	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.955	-0.974	19.499	-11.089	-11.089	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.021	-0.007	21.753	0.437	0.437	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.004	0.000	18.846	0.085	0.085	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.008	0.005	22.832	0.161	0.161	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.026	0.003	19.311	0.308	0.308	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.820	0.893	20.146	12.305	12.305	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.864	0.924	13.687	16.400	16.400	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.785	0.877	13.367	16.475	16.475	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.005	0.005	14.898	-0.303	-0.303	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.002	-0.008	10.619	-0.316	-0.316	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.726	-0.818	11.027	-17.831	-17.831	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.052	0.013	12.446	1.487	1.487	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.028	-0.008	14.998	-0.269	-0.269	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.035	0.035	17.988	0.405	0.405	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.819	0.881	21.007	10.495	10.495	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.035	0.020	17.565	-0.131	-0.131	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.002	-0.011	22.844	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.786	-0.866	24.607	-10.767	-10.767	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.041	0.024	21.642	-0.097	-0.097	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.035	0.004	22.458	-0.220	-0.220	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.058	-0.019	24.162	0.176	0.176	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.027	0.006	20.644	0.243	0.243	0.000	0.000	0.000	0.000
257	A	260	PRO	0	-0.003	0.004	23.998	0.009	0.009	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.827	-0.930	22.878	-13.555	-13.555	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.035	-0.009	18.102	0.293	0.293	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.031	0.001	19.834	-0.386	-0.386	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.045	0.014	14.476	-0.477	-0.477	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.005	0.022	18.185	-0.516	-0.516	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.033	0.018	14.477	-0.452	-0.452	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.039	0.009	18.630	0.374	0.374	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.029	-0.021	20.837	0.668	0.668	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.806	0.925	21.125	15.425	15.425	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.725	-0.878	21.567	-14.672	-14.672	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.062	-0.037	18.027	0.054	0.054	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.002	-0.008	19.154	-0.591	-0.591	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.078	-0.025	15.641	-0.329	-0.329	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.058	0.010	20.062	0.406	0.406	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.011	-0.015	19.953	-0.842	-0.842	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.001	-0.014	19.235	-0.528	-0.528	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.774	-0.843	17.186	-16.339	-16.339	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.046	-0.045	14.644	-1.614	-1.614	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.030	0.000	15.016	-0.506	-0.506	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.023	0.015	9.362	0.308	0.308	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.006	-0.020	14.919	0.268	0.268	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.772	-0.876	15.550	-13.935	-13.935	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.046	-0.042	17.904	0.702	0.702	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.090	0.043	21.768	-0.258	-0.258	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.004	0.009	24.445	0.422	0.422	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.031	0.009	25.334	-0.284	-0.284	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.889	0.932	26.932	8.856	8.856	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.840	0.902	18.020	12.805	12.805	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.008	0.003	19.099	0.110	0.110	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.025	0.000	11.766	0.544	0.544	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.007	0.011	14.709	0.073	0.073	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.005	0.011	10.850	-1.045	-1.045	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.008	0.000	11.169	-1.873	-1.873	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.048	-0.034	8.464	1.209	1.209	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.019	0.011	9.692	-0.091	-0.091	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.013	-0.013	2.771	-3.816	-2.675	1.313	-0.410	-2.043	-0.004
294	A	298	ASP	-1	-0.819	-0.880	5.864	-19.012	-19.012	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.029	-0.004	2.350	-3.486	-1.049	2.720	-1.114	-4.044	0.009
296	A	300	PRO	0	0.029	0.019	2.693	-0.569	1.349	2.581	-0.845	-3.655	0.005
297	A	301	PRO	0	0.014	0.022	5.051	0.652	0.881	-0.001	-0.005	-0.223	0.000
298	A	302	PRO	0	-0.008	-0.014	5.818	-0.515	-0.515	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.004	-0.010	1.822	-9.002	-11.150	8.918	-3.125	-3.645	0.029
300	A	304	GLY	0	0.014	0.017	4.752	-1.302	-1.175	-0.001	-0.010	-0.117	0.000
301	A	305	PRO	0	-0.020	-0.030	6.886	0.458	0.458	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.047	-0.034	5.588	0.817	0.817	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.058	0.042	7.295	-0.881	-0.881	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.028	-0.005	5.002	-1.092	-0.956	-0.001	-0.003	-0.132	0.000
305	A	309	LEU	0	-0.017	-0.011	7.157	1.729	1.729	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.072	0.039	7.060	-1.138	-1.138	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.006	-0.018	7.474	5.024	5.024	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.061	-0.052	9.426	2.194	2.194	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.010	-0.002	11.468	2.178	2.178	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.014	-0.005	8.446	1.530	1.530	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.870	0.946	9.780	25.416	25.416	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.822	0.912	15.088	16.936	16.936	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.033	-0.015	15.542	1.653	1.653	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.094	0.055	15.134	-1.482	-1.482	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.041	-0.025	11.942	0.210	0.210	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.772	-0.849	14.964	-15.789	-15.789	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.009	-0.011	9.743	-0.679	-0.679	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.753	-0.842	14.550	-14.469	-14.469	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.808	0.877	13.237	20.290	20.290	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.904	0.944	16.831	12.969	12.969	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.064	-0.055	20.265	1.217	1.217	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.019	0.004	16.837	-0.436	-0.436	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.767	0.875	16.908	15.734	15.734	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.042	0.029	11.129	-1.014	-1.014	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.005	-0.014	15.406	1.487	1.487	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.017	0.014	12.768	-1.051	-1.051	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.002	0.015	17.985	1.064	1.064	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.015	0.004	20.476	-0.234	-0.234	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.000	-0.005	18.115	0.053	0.053	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.058	0.061	20.215	-2.646	-2.646	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0M3)