FMO DATABASE

FMODB ID: PK243

Calculation Name: 4GJC-A-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-5-{[(4-methylphenyl)sulfonyl]amino}-n-(9h-xanthen-9-ylmethyl)piperidine-3-carboxamide

ligand 3-letter code: 0MJ

PDB ID: 4GJC

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	0MJ=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5243519.01694
FMO2-HF: Nuclear repulsion	5112326.914533
FMO2-HF: Total energy	-131192.102407
FMO2-MP2: Total energy	-131571.050375

3D Structure

Snapshot

Ligand structure

0MJ

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.
-404.241	-370.233	114.692	-53.217	-95.482	0.243

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

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

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.
-404.241	-370.233	114.692	-53.217	-95.482	-0.243

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.839

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	0.784	0.887	20.315	14.943	14.943	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.040	0.014	18.848	-0.443	-0.443	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.029	0.025	13.983	0.603	0.603	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.013	0.006	15.949	-0.739	-0.739	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.055	-0.026	10.772	-0.672	-0.672	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.008	-0.003	11.887	1.723	1.723	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.035	-0.008	10.471	-3.019	-3.019	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.058	0.029	5.662	2.181	2.181	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.010	0.001	6.373	-1.676	-1.676	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.807	-0.903	9.614	-20.620	-20.620	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.118	-0.064	4.782	-2.516	-2.405	-0.001	-0.006	-0.104	0.000
12	A	13	GLN	0	-0.020	-0.011	2.590	-7.272	-5.675	1.192	-0.717	-2.072	-0.007
13	A	14	TYR	0	0.020	0.019	5.437	3.116	3.116	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.022	-0.026	7.673	-3.345	-3.345	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.057	0.028	9.739	2.058	2.058	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.983	-0.981	12.327	-17.114	-17.114	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.044	-0.020	11.861	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.006	0.009	15.045	0.352	0.352	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.023	-0.020	13.159	-0.227	-0.227	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.043	0.023	17.802	0.353	0.353	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.077	-0.021	21.133	0.023	0.023	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.042	0.001	24.862	0.347	0.347	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.011	-0.010	21.074	-0.209	-0.209	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.028	0.024	18.439	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.003	-0.004	17.343	-0.541	-0.541	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.017	-0.011	12.025	0.022	0.022	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.881	0.942	11.112	17.644	17.644	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.014	-0.023	8.181	-0.560	-0.560	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.071	0.046	2.844	-0.791	0.221	0.164	-0.219	-0.957	0.001
30	A	31	PHE	0	-0.005	-0.005	5.779	-0.157	-0.157	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.715	-0.802	1.647	-148.017	-150.183	22.025	-11.590	-8.269	-0.119
32	A	33	THR	0	0.000	-0.007	4.521	0.950	1.151	-0.001	-0.017	-0.183	0.000
33	A	34	GLY	0	0.013	0.007	2.096	10.028	9.899	2.381	-1.068	-1.184	-0.005
34	A	35	SER	0	-0.085	-0.067	2.641	7.831	9.033	1.257	-0.016	-2.443	-0.015
35	A	36	SER	0	0.040	-0.016	4.411	1.553	1.696	0.000	-0.019	-0.124	0.000
36	A	37	ASN	0	-0.029	-0.015	7.376	2.362	2.362	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.041	0.029	7.155	-3.074	-3.074	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.023	-0.016	2.949	2.435	3.644	0.071	-0.300	-0.980	0.002
39	A	40	VAL	0	0.040	0.029	7.809	-1.488	-1.488	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.036	0.021	9.320	0.572	0.572	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.001	0.000	11.298	0.735	0.735	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.019	-0.042	14.763	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.888	0.944	17.732	13.108	13.108	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.078	-0.022	10.021	-0.237	-0.237	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.009	0.010	15.967	0.483	0.483	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.911	0.936	16.273	12.316	12.316	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.009	0.002	17.241	0.117	0.117	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.055	-0.048	11.639	-0.334	-0.334	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.006	-0.011	11.341	-0.260	-0.260	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.094	0.039	8.161	0.233	0.233	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.064	-0.028	13.025	0.753	0.753	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.044	-0.026	11.384	0.688	0.688	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.009	0.019	6.894	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.801	0.889	12.096	17.944	17.944	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.049	-0.031	13.509	-0.817	-0.817	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.015	-0.006	15.135	0.419	0.419	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.786	-0.865	16.762	-12.009	-12.009	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.012	-0.015	20.017	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.077	-0.052	21.768	0.392	0.392	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.918	-0.941	23.123	-10.653	-10.653	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.087	-0.073	22.094	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.033	-0.018	24.245	0.175	0.175	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.046	-0.039	23.099	0.342	0.342	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.038	-0.014	18.743	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.820	0.894	21.756	13.043	13.043	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.034	0.053	18.764	-0.165	-0.165	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.837	0.888	18.924	13.500	13.500	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.018	0.023	20.960	0.160	0.160	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.044	-0.033	17.431	0.226	0.226	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.866	-0.925	16.131	-14.435	-14.435	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.062	-0.035	10.529	-0.230	-0.230	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.016	-0.015	8.833	0.375	0.375	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.049	-0.010	5.789	-0.723	-0.723	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.958	0.970	3.285	24.476	25.085	0.021	-0.078	-0.552	0.000
75	A	77	TYR	0	0.030	0.007	2.115	-19.946	-11.858	8.274	-4.095	-12.266	0.003
76	A	78	SER	0	-0.033	-0.024	1.834	-15.483	-17.410	21.842	-7.744	-12.171	0.046
77	A	79	THR	0	0.023	0.014	2.456	-6.676	-2.447	2.221	-0.993	-5.457	0.013
78	A	80	GLY	0	0.043	0.016	4.828	0.053	0.442	-0.001	-0.022	-0.366	0.000
79	A	81	THR	0	-0.090	-0.050	5.171	-2.850	-2.658	-0.001	-0.010	-0.181	0.000
80	A	82	VAL	0	0.024	0.029	5.078	1.182	1.182	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.013	-0.028	7.581	-1.359	-1.359	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.052	0.030	11.157	0.029	0.029	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.012	0.011	13.081	0.254	0.254	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.056	-0.015	13.258	-0.510	-0.510	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.027	-0.027	15.562	1.239	1.239	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.011	-0.015	16.489	-0.357	-0.357	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.715	-0.804	18.531	-12.191	-12.191	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.001	-0.006	19.527	-0.405	-0.405	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.005	0.006	14.027	-0.394	-0.394	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.039	-0.023	18.020	0.395	0.395	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.035	0.007	14.092	-0.643	-0.643	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.064	0.036	17.056	0.293	0.293	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.033	-0.019	19.314	0.608	0.608	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.017	-0.003	19.376	0.668	0.668	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.014	0.017	19.828	-0.800	-0.800	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.039	0.024	17.244	0.329	0.329	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.022	-0.002	19.266	-0.366	-0.366	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.016	0.012	13.859	0.728	0.728	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.013	-0.001	15.448	0.719	0.719	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.022	-0.015	11.674	-1.446	-1.446	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.010	-0.002	10.681	1.180	1.180	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.719	-0.841	10.983	-14.924	-14.924	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.042	-0.015	7.970	0.373	0.373	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.026	-0.007	11.287	0.346	0.346	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.854	-0.885	11.525	-15.174	-15.174	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.004	0.002	6.637	-0.910	-0.910	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.002	0.009	7.146	0.837	0.837	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.029	0.004	7.064	-0.834	-0.834	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.019	0.014	6.373	-0.595	-0.595	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.016	-0.010	2.448	-1.117	0.391	1.089	-0.670	-1.927	0.005
111	A	113	PHE	0	0.029	-0.008	2.856	-6.649	-3.048	0.383	-1.217	-2.767	-0.009
112	A	114	MET	0	-0.015	0.008	4.313	-0.242	-0.086	0.000	-0.007	-0.148	0.000
113	A	115	LEU	0	-0.057	-0.018	2.416	0.420	1.236	0.398	-0.232	-0.983	-0.001
114	A	116	ALA	0	-0.028	0.005	2.978	-3.379	-2.095	0.217	-0.405	-1.097	0.001
115	A	117	GLU	-1	-0.770	-0.866	4.236	-16.705	-16.585	0.003	-0.035	-0.087	0.000
116	A	118	PHE	0	-0.078	-0.034	2.667	-4.635	-1.002	3.455	-1.251	-5.837	0.009
117	A	119	ASP	-1	-0.734	-0.855	7.431	-18.316	-18.316	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.021	-0.006	6.561	0.473	0.473	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.071	-0.021	2.094	-2.599	-3.190	4.671	-0.899	-3.181	0.004
120	A	122	VAL	0	0.009	-0.006	5.450	3.625	3.625	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.001	0.008	6.391	-3.455	-3.455	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.057	-0.037	6.906	5.963	5.963	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.031	0.023	7.471	1.905	1.905	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.023	0.002	8.295	3.048	3.048	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.009	0.024	10.566	-1.532	-1.532	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.886	-0.954	11.946	-19.429	-19.429	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.007	0.001	5.428	1.701	1.701	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.030	0.009	8.277	-2.371	-2.371	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.007	0.004	6.648	2.752	2.752	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.014	-0.002	10.447	0.362	0.362	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.883	0.939	13.310	16.479	16.479	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.012	0.000	12.770	0.983	0.983	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.025	0.009	13.642	-1.103	-1.103	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.053	0.043	11.721	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.041	0.015	11.881	1.487	1.487	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.018	0.005	13.377	1.303	1.303	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.773	-0.859	15.016	-18.497	-18.497	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.018	-0.019	16.905	1.910	1.910	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.005	0.003	16.127	0.886	0.886	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.025	-0.011	17.873	0.935	0.935	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.100	-0.053	21.125	0.946	0.946	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.059	-0.046	22.297	0.251	0.251	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.009	0.008	24.122	0.379	0.379	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.061	-0.017	22.182	0.250	0.250	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.036	-0.019	19.136	-0.581	-0.581	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.860	0.938	21.770	14.628	14.628	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.801	-0.894	21.875	-12.885	-12.885	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.806	-0.879	17.172	-18.454	-18.454	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.014	-0.022	17.096	-0.384	-0.384	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.006	-0.007	10.461	0.478	0.478	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.019	-0.005	14.781	-1.055	-1.055	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.016	-0.014	9.135	-0.363	-0.363	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.047	-0.043	13.823	0.399	0.399	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.023	-0.032	7.312	0.475	0.475	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.048	0.051	14.018	0.873	0.873	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.802	0.855	13.860	15.476	15.476	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.843	-0.922	12.623	-17.793	-17.793	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.058	-0.015	14.955	0.958	0.958	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.850	-0.909	17.867	-11.838	-11.838	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.077	-0.070	19.637	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.017	0.007	16.227	-0.253	-0.253	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.122	-0.043	17.803	-0.233	-0.233	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.013	-0.029	19.531	0.303	0.303	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.003	0.007	18.129	-0.454	-0.454	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.071	0.034	14.367	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.051	0.002	14.128	-1.262	-1.262	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.058	-0.046	15.102	0.860	0.860	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.009	0.030	11.002	-1.190	-1.190	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.041	-0.027	15.266	1.529	1.529	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.028	0.018	14.416	-0.453	-0.453	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.047	0.010	17.818	1.073	1.073	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.052	-0.045	19.635	1.022	1.022	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.011	-0.007	19.406	-1.339	-1.339	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.794	-0.872	20.991	-13.319	-13.319	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.013	0.005	22.836	-0.298	-0.298	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.038	-0.009	24.954	0.508	0.508	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.042	-0.041	20.533	0.143	0.143	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.020	-0.010	21.098	-0.790	-0.790	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.860	-0.903	23.010	-11.204	-11.204	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.003	24.463	-0.416	-0.416	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.044	-0.031	25.793	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.000	-0.005	18.786	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.013	0.003	21.275	0.670	0.670	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.057	-0.056	19.492	-0.548	-0.548	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.048	-0.011	17.020	0.790	0.790	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.027	-0.024	17.566	-0.348	-0.348	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.038	-0.020	12.532	-0.322	-0.322	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.062	-0.015	13.405	1.001	1.001	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.829	0.913	8.293	21.156	21.156	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.018	-0.001	12.707	-1.581	-1.581	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.050	0.015	12.260	0.481	0.481	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.030	-0.037	6.652	-1.634	-1.634	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.004	0.004	7.767	3.202	3.202	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.024	-0.021	7.875	-1.105	-1.105	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.039	0.025	10.756	1.852	1.852	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.011	-0.012	13.784	0.405	0.405	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.011	0.006	13.269	-0.234	-0.234	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.847	0.908	16.558	13.069	13.069	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.101	0.053	18.578	0.704	0.704	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.020	-0.011	15.646	-0.856	-0.856	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.010	-0.025	19.070	0.783	0.783	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.036	0.017	21.234	-0.636	-0.636	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.023	0.025	23.772	0.567	0.567	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.100	-0.060	27.124	0.191	0.191	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.020	-0.007	27.073	0.281	0.281	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.003	-0.012	22.477	-0.262	-0.262	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.043	-0.020	22.233	0.393	0.393	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.032	0.002	16.827	-0.152	-0.152	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.165	-0.078	13.775	-0.512	-0.512	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.754	-0.879	17.389	-13.606	-13.606	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.938	-0.956	19.520	-11.848	-11.848	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.034	-0.001	18.797	0.187	0.187	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.009	-0.005	10.185	-0.155	-0.155	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.040	0.021	10.092	-0.436	-0.436	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.039	-0.013	3.773	0.472	1.037	0.008	-0.080	-0.492	0.000
216	A	219	VAL	0	0.023	0.012	8.113	-0.153	-0.153	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.793	-0.878	1.746	-147.983	-149.953	19.273	-9.733	-7.570	-0.118
218	A	221	THR	0	0.026	-0.016	4.673	-3.128	-2.908	-0.001	-0.011	-0.208	0.000
219	A	222	GLY	0	0.056	0.051	2.588	8.180	9.152	0.617	-0.363	-1.226	-0.003
220	A	223	ALA	0	-0.056	-0.014	1.899	-29.876	-28.488	13.285	-6.613	-8.061	-0.086
221	A	224	SER	0	-0.005	-0.023	3.474	7.957	8.773	0.015	-0.103	-0.727	-0.001
222	A	225	TYR	0	-0.031	-0.017	5.518	4.678	4.678	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.011	0.021	7.732	-3.425	-3.425	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.024	-0.021	6.678	0.741	0.741	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.088	0.032	9.101	0.036	0.036	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.063	0.043	9.288	-0.346	-0.346	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.041	-0.043	9.950	0.247	0.247	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.010	-0.023	11.959	0.335	0.335	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.038	-0.022	13.058	0.750	0.750	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.038	-0.029	11.486	0.391	0.391	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.872	-0.920	14.629	-13.472	-13.472	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.909	0.935	17.399	13.529	13.529	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.002	0.012	15.557	0.221	0.221	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.052	-0.032	15.157	0.437	0.437	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.949	-0.969	19.501	-11.072	-11.072	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.015	-0.005	21.828	0.406	0.406	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.017	-0.003	18.807	0.078	0.078	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.002	0.008	22.809	0.158	0.158	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.024	0.007	19.239	0.292	0.292	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.821	0.892	19.992	12.367	12.367	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.867	0.929	13.959	15.809	15.809	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.796	0.882	14.186	16.062	16.062	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.008	0.009	15.380	-0.287	-0.287	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.002	-0.010	11.211	-0.269	-0.269	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.702	-0.796	11.194	-17.364	-17.364	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.059	0.012	11.830	1.423	1.423	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.039	-0.014	14.743	-0.368	-0.368	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.057	0.040	17.584	0.402	0.402	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.817	0.877	20.519	10.599	10.599	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.031	-0.003	17.129	-0.336	-0.336	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.007	-0.013	22.445	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.787	-0.866	24.349	-10.883	-10.883	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.038	0.038	21.720	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.039	0.006	22.413	-0.247	-0.247	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.098	-0.055	24.323	0.149	0.149	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.022	0.013	20.302	0.191	0.191	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.025	0.016	23.922	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.819	-0.924	22.716	-13.851	-13.851	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.028	-0.003	17.983	0.290	0.290	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.072	-0.046	19.971	-0.337	-0.337	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.043	0.014	14.627	-0.296	-0.296	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.005	-0.012	18.068	0.234	0.234	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.014	0.011	14.754	0.038	0.038	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.034	0.007	18.575	0.629	0.629	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.096	-0.060	20.771	0.594	0.594	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.860	0.937	21.574	14.760	14.760	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.741	-0.844	21.533	-14.445	-14.445	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.021	-0.003	18.103	0.320	0.320	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.038	0.021	18.970	-0.717	-0.717	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.058	-0.004	15.064	-0.252	-0.252	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.056	0.010	19.710	0.461	0.461	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.012	-0.013	19.760	-0.872	-0.872	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.001	-0.013	19.325	-0.480	-0.480	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.778	-0.844	17.115	-16.613	-16.613	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.037	-0.050	14.683	-1.656	-1.656	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.028	0.002	15.003	-0.511	-0.511	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.025	0.014	9.389	0.277	0.277	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.042	-0.042	15.224	0.427	0.427	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.753	-0.849	16.707	-11.883	-11.883	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.021	-0.036	18.488	0.664	0.664	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.049	0.024	22.303	-0.280	-0.280	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.010	0.013	24.081	0.450	0.450	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.030	0.008	24.880	-0.294	-0.294	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.891	0.933	26.133	9.002	9.002	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.836	0.910	20.394	11.688	11.688	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.010	0.003	19.090	0.161	0.161	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.011	-0.013	11.308	0.449	0.449	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.019	0.015	14.436	0.198	0.198	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.001	0.008	10.682	-1.060	-1.060	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.017	-0.002	11.003	-1.863	-1.863	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.046	-0.025	9.080	1.428	1.428	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.020	0.011	9.927	-0.415	-0.415	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.029	-0.023	2.888	-3.398	-2.102	0.652	-0.324	-1.624	-0.004
294	A	298	ASP	-1	-0.792	-0.874	6.134	-18.753	-18.753	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.033	-0.007	2.342	-3.494	-1.051	2.923	-1.215	-4.151	0.011
296	A	300	PRO	0	0.025	0.015	2.690	-1.155	0.819	3.552	-1.083	-4.442	0.007
297	A	301	PRO	0	0.026	0.026	4.916	0.397	0.657	-0.001	-0.007	-0.252	0.000
298	A	302	PRO	0	0.003	-0.005	5.869	-0.493	-0.493	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.003	-0.001	1.975	-8.433	-7.940	4.711	-2.066	-3.138	0.023
300	A	304	GLY	0	0.009	0.006	4.912	-0.944	-0.816	-0.001	-0.006	-0.122	0.000
301	A	305	PRO	0	-0.009	-0.022	6.953	0.522	0.522	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.052	-0.039	5.848	0.906	0.906	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.069	0.041	7.483	-0.936	-0.936	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.034	-0.001	5.082	-1.058	-0.922	-0.001	-0.003	-0.133	0.000
305	A	309	LEU	0	-0.004	-0.002	7.216	1.354	1.354	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.079	0.036	6.878	-2.516	-2.516	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.007	-0.019	7.339	5.277	5.277	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.052	-0.042	9.274	2.217	2.217	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.012	-0.005	11.333	2.321	2.321	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.010	-0.006	8.450	1.543	1.543	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.872	0.956	9.863	25.785	25.785	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.825	0.912	15.040	17.229	17.229	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.028	-0.017	15.444	1.722	1.722	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.066	0.045	15.177	-1.611	-1.611	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.036	-0.028	12.130	0.270	0.270	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.806	-0.855	14.995	-15.900	-15.900	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.004	-0.008	9.475	-0.165	-0.165	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.750	-0.853	14.335	-14.657	-14.657	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.804	0.843	13.457	19.723	19.723	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.814	0.909	17.145	13.342	13.342	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.069	-0.059	20.268	1.366	1.366	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.011	0.011	17.176	-0.473	-0.473	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.829	0.917	17.163	15.303	15.303	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.045	0.022	11.422	-0.971	-0.971	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.008	-0.007	15.737	1.166	1.166	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.002	-0.005	12.956	-0.939	-0.939	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.005	0.012	18.208	1.125	1.125	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.028	-0.008	19.635	-0.894	-0.894	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.007	-0.009	18.217	0.400	0.400	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.029	0.055	20.382	-2.985	-2.985	0.000	0.000	0.000	0.000

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