FMO DATABASE

FMODB ID: P8NYY

Calculation Name: 3OQF-A-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indole

ligand 3-letter code: S51

PDB ID: 3OQF

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	S51=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5224311.884862
FMO2-HF: Nuclear repulsion	5093782.388359
FMO2-HF: Total energy	-130529.496503
FMO2-MP2: Total energy	-130907.705055

3D Structure

Snapshot

Ligand structure

S51

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.
-334.337	-315.534	106.067	-47.267	-77.609	0.234

Interactive mode: IFIE and PIEDA for fragment #331(A:328:S51)

Summations of interaction energy for fragment #331(A:328:S51)

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.
-334.337	-315.534	106.067	-47.267	-77.609	-0.234

Interaction energy analysis for fragmet #331(A:328:S51)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.940

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	0.754	0.865	19.389	14.720	14.720	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.065	0.033	17.858	-0.433	-0.433	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.009	0.010	12.856	0.559	0.559	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.002	-0.001	14.934	-0.620	-0.620	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.047	-0.018	10.137	-0.736	-0.736	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.015	-0.004	10.867	1.785	1.785	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.036	-0.019	9.906	-3.200	-3.200	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.037	0.015	5.370	2.342	2.342	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.022	-0.009	7.088	-1.568	-1.568	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.760	-0.871	9.039	-20.051	-20.051	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.134	-0.069	4.635	-2.452	-2.253	-0.001	-0.012	-0.187	0.000
12	A	13	GLN	0	-0.019	-0.008	2.177	-6.892	-6.003	3.717	-1.131	-3.475	-0.012
13	A	14	TYR	0	0.030	0.025	4.958	3.059	3.199	-0.001	-0.013	-0.126	0.000
14	A	15	TYR	0	-0.050	-0.048	6.858	-3.311	-3.311	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.067	0.035	8.761	2.168	2.168	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.983	-0.979	11.107	-17.415	-17.415	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.051	-0.019	11.206	0.108	0.108	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.010	0.008	14.553	0.359	0.359	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.023	-0.021	13.069	-0.292	-0.292	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.047	0.027	17.641	0.351	0.351	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.073	-0.014	21.109	0.040	0.040	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.034	-0.007	24.737	0.360	0.360	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.002	0.000	20.683	-0.229	-0.229	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.016	0.013	18.748	-0.199	-0.199	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.013	-0.015	17.008	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.023	0.016	12.227	0.313	0.313	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.885	0.946	10.538	18.169	18.169	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.024	-0.026	7.538	-0.773	-0.773	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.049	0.034	2.349	-0.847	0.165	0.727	-0.287	-1.452	-0.001
30	A	31	PHE	0	0.004	0.002	4.947	-0.298	-0.161	-0.001	-0.007	-0.129	0.000
31	A	32	ASP	-1	-0.711	-0.835	2.268	-126.204	-118.973	6.683	-6.094	-7.819	-0.086
32	A	33	THR	0	0.007	-0.007	4.849	0.325	0.465	-0.001	-0.012	-0.129	0.000
33	A	34	GLY	0	-0.010	-0.002	2.604	7.577	8.165	0.335	-0.325	-0.599	-0.001
34	A	35	SER	0	-0.109	-0.078	3.164	5.566	7.154	0.061	-0.449	-1.199	-0.002
35	A	36	SER	0	0.047	0.016	4.640	2.179	2.251	-0.001	-0.006	-0.064	0.000
36	A	37	ASN	0	-0.041	-0.026	7.038	2.682	2.682	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.038	0.032	6.544	-2.942	-2.942	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.041	-0.024	3.765	3.054	3.557	0.001	-0.086	-0.419	0.000
39	A	40	VAL	0	0.043	0.027	8.381	-1.542	-1.542	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.032	0.021	10.700	0.707	0.707	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.011	-0.032	12.539	0.837	0.837	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.020	0.010	15.863	0.242	0.242	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.868	0.899	18.834	13.059	13.059	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.084	-0.015	10.601	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.029	0.030	17.336	0.520	0.520	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.870	0.908	17.239	12.589	12.589	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.003	0.000	17.560	0.032	0.032	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.071	-0.051	12.774	-0.401	-0.401	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.011	-0.010	11.281	-0.300	-0.300	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.090	0.038	8.687	0.277	0.277	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.056	-0.023	13.829	0.862	0.862	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.063	-0.036	11.564	0.800	0.800	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.001	-0.002	6.922	0.860	0.860	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.831	0.914	11.879	16.240	16.240	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.045	-0.024	14.416	-0.747	-0.747	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.008	-0.005	15.953	0.363	0.363	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.792	-0.876	17.704	-12.249	-12.249	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.012	0.002	20.708	0.119	0.119	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.079	-0.048	22.450	0.426	0.426	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.931	-0.948	23.897	-10.831	-10.831	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.094	-0.078	22.244	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.031	-0.022	24.663	0.162	0.162	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.063	-0.048	22.919	0.326	0.326	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.047	-0.023	19.304	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.886	0.940	22.130	12.738	12.738	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.034	0.046	19.108	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.840	0.903	19.099	13.723	13.723	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.016	0.018	21.021	0.158	0.158	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.056	-0.040	17.712	0.214	0.214	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.864	-0.920	16.687	-13.883	-13.883	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.072	-0.043	10.925	-0.338	-0.338	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.033	-0.022	11.004	0.304	0.304	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.034	-0.005	5.950	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.953	0.971	6.962	21.359	21.359	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.062	0.023	2.280	-10.296	-6.152	6.909	-2.396	-8.657	-0.002
76	A	78	SER	0	0.030	0.000	1.956	1.808	3.411	3.866	-1.573	-3.895	-0.011
77	A	79	THR	0	-0.022	-0.052	1.473	-15.243	-33.709	45.621	-15.932	-11.223	0.043
78	A	80	GLY	0	0.027	0.014	3.965	-1.907	-1.511	0.008	-0.053	-0.350	0.001
79	A	81	THR	0	-0.090	-0.051	6.059	-1.185	-1.185	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.029	0.034	6.026	0.846	0.846	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.027	0.004	8.376	-0.686	-0.686	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.059	0.045	11.911	0.060	0.060	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.025	0.012	14.165	0.254	0.254	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.042	-0.011	13.286	-0.554	-0.554	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.040	-0.048	15.674	1.238	1.238	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.024	-0.042	16.789	-0.310	-0.310	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.696	-0.797	18.439	-12.442	-12.442	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.004	-0.011	18.969	-0.504	-0.504	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.007	-0.002	13.731	-0.433	-0.433	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.041	-0.018	17.493	0.367	0.367	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.038	0.006	13.756	-0.667	-0.667	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.070	0.040	16.485	0.369	0.369	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.023	0.003	18.352	0.563	0.563	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.002	0.006	19.014	0.648	0.648	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.019	0.015	19.437	-0.540	-0.540	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.007	0.019	16.591	0.304	0.304	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.035	-0.020	19.865	0.449	0.449	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.008	-0.007	13.534	0.291	0.291	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.006	0.023	15.542	0.704	0.704	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.000	-0.001	11.985	-1.344	-1.344	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.003	-0.003	10.875	1.189	1.189	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.708	-0.799	11.528	-15.114	-15.114	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.033	-0.013	8.641	0.431	0.431	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.033	-0.004	12.078	0.427	0.427	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.899	-0.928	12.803	-14.591	-14.591	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.025	0.009	8.049	-0.817	-0.817	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.008	0.005	8.278	0.860	0.860	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.030	0.005	7.824	-1.124	-1.124	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.015	0.013	5.703	-0.841	-0.841	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.022	-0.012	2.255	0.055	1.109	1.253	-0.593	-1.714	0.001
111	A	113	PHE	0	0.041	-0.004	2.676	-6.330	-3.632	0.541	-1.088	-2.151	-0.015
112	A	114	MET	0	-0.022	0.004	4.700	-0.252	-0.129	-0.001	-0.005	-0.117	0.000
113	A	115	LEU	0	-0.049	-0.012	2.367	0.246	1.339	1.061	-0.492	-1.662	0.000
114	A	116	ALA	0	0.002	0.024	3.061	-4.545	-2.859	0.258	-0.734	-1.210	-0.007
115	A	117	GLU	-1	-0.780	-0.849	3.828	-16.586	-16.443	0.009	-0.021	-0.131	0.000
116	A	118	PHE	0	-0.027	-0.020	2.604	-3.391	-0.264	0.769	-0.747	-3.149	0.004
117	A	119	ASP	-1	-0.792	-0.895	7.557	-20.145	-20.145	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.006	-0.011	7.195	0.411	0.411	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.058	-0.011	2.164	-3.363	-2.904	3.452	-0.844	-3.067	0.005
120	A	122	VAL	0	0.009	-0.007	5.055	3.650	3.743	-0.001	-0.008	-0.085	0.000
121	A	123	GLY	0	-0.007	0.004	5.673	-3.282	-3.282	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.048	-0.029	6.522	5.715	5.715	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.010	0.019	7.549	1.708	1.708	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.001	-0.002	8.802	2.428	2.428	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.027	0.008	11.623	-1.410	-1.410	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.839	-0.944	14.053	-20.552	-20.552	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.045	-0.029	8.369	1.250	1.250	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.015	0.031	9.175	-2.745	-2.745	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.001	0.004	8.209	2.644	2.644	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.021	0.008	11.709	0.257	0.257	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.830	0.908	14.326	17.609	17.609	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.012	0.008	13.420	1.197	1.197	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.023	0.004	14.316	-1.276	-1.276	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.057	0.046	11.152	0.254	0.254	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.043	0.019	11.236	1.426	1.426	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.025	0.007	12.962	1.270	1.270	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.781	-0.865	14.784	-19.099	-19.099	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.015	-0.014	16.099	1.872	1.872	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.013	-0.003	15.503	0.908	0.908	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.033	-0.011	18.963	0.962	0.962	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.068	-0.045	20.662	0.878	0.878	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.074	-0.047	21.767	0.315	0.315	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.004	0.009	23.730	0.500	0.500	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.066	-0.022	21.937	0.255	0.255	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.024	-0.024	18.582	-0.319	-0.319	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.867	0.919	23.267	12.588	12.588	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.786	-0.877	23.245	-11.850	-11.850	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.770	-0.867	18.685	-17.907	-17.907	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.011	-0.005	17.919	-0.444	-0.444	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.010	-0.007	10.980	0.463	0.463	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.024	0.000	14.952	-0.986	-0.986	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.019	-0.016	8.387	-0.265	-0.265	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.032	-0.036	13.603	0.139	0.139	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.032	-0.043	6.968	0.116	0.116	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.045	0.034	13.918	0.721	0.721	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.834	0.892	13.938	14.802	14.802	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.826	-0.891	16.011	-13.855	-13.855	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.011	-0.022	11.984	-1.007	-1.007	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.999	-0.989	13.971	-13.385	-13.385	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.051	-0.022	16.074	1.111	1.111	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.013	-0.002	18.214	-0.547	-0.547	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.068	-0.058	20.209	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.017	0.019	17.915	0.175	0.175	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.047	-0.010	17.981	-0.188	-0.188	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.069	0.035	14.167	-0.234	-0.234	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.067	0.008	13.727	-1.189	-1.189	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.052	-0.034	14.542	0.511	0.511	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.009	0.028	10.045	-0.856	-0.856	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.033	-0.025	14.432	1.438	1.438	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.029	0.014	14.105	-0.453	-0.453	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.017	-0.006	17.844	1.006	1.006	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.060	-0.035	20.134	0.965	0.965	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.007	-0.015	19.649	-1.280	-1.280	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.804	-0.899	20.689	-13.204	-13.204	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.004	0.010	22.441	-0.261	-0.261	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.038	-0.009	24.364	0.632	0.632	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.021	-0.016	20.176	0.368	0.368	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.024	-0.007	20.499	-0.722	-0.722	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.892	-0.923	22.236	-11.225	-11.225	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.007	-0.003	23.986	-0.401	-0.401	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.036	-0.027	25.604	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.004	-0.002	18.761	-0.178	-0.178	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.026	-0.003	21.071	0.572	0.572	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.032	-0.047	19.865	-0.411	-0.411	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.038	-0.007	16.847	0.650	0.650	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.003	-0.006	17.691	-0.896	-0.896	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.050	-0.010	12.880	-0.524	-0.524	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.053	-0.021	14.625	1.131	1.131	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.788	0.901	10.216	27.076	27.076	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.053	0.041	14.012	-0.761	-0.761	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.008	-0.008	12.366	-0.619	-0.619	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.070	-0.038	6.146	-2.461	-2.461	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.050	0.009	8.389	3.617	3.617	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.002	0.004	9.648	-1.802	-1.802	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.061	0.023	11.246	1.953	1.953	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.007	-0.003	14.388	-0.591	-0.591	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.054	-0.015	13.735	-0.426	-0.426	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.792	0.880	18.114	13.182	13.182	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.082	0.036	19.553	0.838	0.838	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.022	-0.010	14.751	-0.838	-0.838	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.032	-0.031	17.884	0.727	0.727	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.021	0.010	18.115	-0.635	-0.635	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.007	0.005	20.598	0.582	0.582	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.073	-0.040	23.554	0.183	0.183	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.032	-0.007	23.781	0.410	0.410	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.040	-0.024	21.364	-0.269	-0.269	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.033	-0.015	20.307	0.509	0.509	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.025	0.020	15.873	-0.262	-0.262	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.117	-0.024	16.569	-0.688	-0.688	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.808	-0.921	19.465	-12.821	-12.821	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.866	-0.924	23.041	-11.720	-11.720	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.011	-0.005	21.381	-0.136	-0.136	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.021	0.011	14.045	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.043	0.013	11.498	-0.599	-0.599	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.029	-0.008	4.180	0.891	1.033	-0.001	-0.010	-0.132	0.000
216	A	219	VAL	0	0.024	0.012	8.360	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.792	-0.887	1.818	-136.910	-139.725	20.495	-9.197	-8.483	-0.128
218	A	221	THR	0	0.040	-0.009	4.657	-1.226	-0.971	-0.001	-0.028	-0.227	0.000
219	A	222	GLY	0	0.030	0.029	2.430	6.258	6.960	1.426	-0.843	-1.285	0.000
220	A	223	ALA	0	-0.070	-0.024	2.403	-8.602	-3.215	4.211	-2.721	-6.877	-0.021
221	A	224	SER	0	-0.014	-0.024	2.294	0.426	2.006	4.172	-0.744	-5.008	0.002
222	A	225	TYR	0	-0.029	-0.012	3.136	0.594	2.310	0.116	-0.479	-1.353	-0.003
223	A	226	ILE	0	-0.023	0.013	4.782	-3.218	-3.088	-0.001	-0.007	-0.123	0.000
224	A	227	SER	0	-0.031	-0.012	4.499	0.586	0.691	-0.001	-0.010	-0.095	0.000
225	A	228	GLY	0	0.095	0.033	6.584	-0.400	-0.400	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.041	0.023	9.508	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.013	-0.036	11.751	0.418	0.418	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.030	-0.011	12.944	0.267	0.267	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.004	0.007	13.602	0.787	0.787	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.017	-0.021	9.860	0.568	0.568	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.902	-0.936	13.255	-12.198	-12.198	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.859	0.904	16.030	12.206	12.206	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.005	0.004	12.787	0.276	0.276	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.036	-0.010	11.327	0.438	0.438	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.875	-0.921	16.493	-10.828	-10.828	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.024	-0.010	19.799	0.448	0.448	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.021	-0.012	15.685	0.071	0.071	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.026	0.001	19.234	0.072	0.072	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.024	-0.017	15.075	0.090	0.090	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.883	0.922	15.906	13.082	13.082	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.876	0.964	9.584	18.176	18.176	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.784	0.863	10.827	17.144	17.144	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.011	-0.001	9.623	-0.151	-0.151	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.033	0.005	5.727	-0.463	-0.463	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.728	-0.829	5.535	-19.169	-19.169	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.058	0.009	7.866	0.721	0.721	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.033	-0.005	11.283	-0.155	-0.155	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.092	0.054	14.248	0.437	0.437	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.818	0.889	17.593	9.880	9.880	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.050	0.011	15.814	-0.063	-0.063	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.067	-0.054	20.704	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.765	-0.855	22.413	-9.632	-9.632	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.016	0.034	18.815	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.050	0.014	18.907	-0.294	-0.294	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.096	-0.058	20.774	0.055	0.055	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.019	0.013	17.199	0.235	0.235	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.029	0.013	20.336	-0.173	-0.173	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.805	-0.927	19.163	-13.705	-13.705	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.037	-0.003	14.292	0.286	0.286	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.001	0.001	16.867	-0.554	-0.554	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.031	0.017	12.500	-0.426	-0.426	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.014	-0.003	16.814	0.187	0.187	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.002	-0.004	14.786	0.102	0.102	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.012	-0.009	18.566	0.681	0.681	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.070	-0.051	20.471	0.454	0.454	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.838	0.943	21.926	14.872	14.872	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.759	-0.866	20.208	-14.706	-14.706	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.025	-0.010	17.760	0.192	0.192	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.009	-0.001	17.851	-0.496	-0.496	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.043	0.000	13.119	0.072	0.072	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.010	-0.013	17.197	0.414	0.414	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.014	-0.003	16.565	-0.782	-0.782	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.010	-0.005	16.256	-0.476	-0.476	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.701	-0.830	14.736	-15.944	-15.944	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.058	-0.053	11.754	-1.484	-1.484	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.043	-0.012	11.785	-0.519	-0.519	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.006	0.020	8.299	-0.072	-0.072	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.014	-0.025	13.223	0.287	0.287	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.851	-0.950	13.878	-15.146	-15.146	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.054	-0.050	17.404	0.750	0.750	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.114	0.049	20.819	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.023	-0.001	23.347	0.402	0.402	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.037	0.010	23.877	-0.222	-0.222	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.887	0.937	25.564	8.858	8.858	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.911	0.953	20.620	10.295	10.295	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.004	0.010	17.521	0.216	0.216	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.027	0.000	9.250	0.427	0.427	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.019	0.017	11.390	0.213	0.213	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.015	0.021	7.682	-0.841	-0.841	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.019	-0.012	7.542	-1.771	-1.771	0.000	0.000	0.000	0.000
291	A	295	HIS	0	0.024	0.010	2.623	0.042	0.991	0.387	-0.320	-1.017	-0.001
292	A	296	ALA	0	-0.002	-0.004	7.132	0.146	0.146	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.038	-0.016	5.253	0.827	0.827	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.802	-0.870	7.609	-19.151	-19.151	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.028	-0.005	6.337	0.201	0.201	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.047	0.031	8.271	1.537	1.537	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.031	0.024	10.602	-1.758	-1.758	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.024	-0.006	10.153	-0.219	-0.219	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.005	-0.021	7.837	0.668	0.668	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.014	0.031	10.771	0.220	0.220	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.028	-0.031	12.080	0.888	0.888	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.045	-0.030	9.555	1.355	1.355	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.045	0.013	9.888	-0.887	-0.887	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.037	-0.019	5.500	-1.900	-1.900	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.001	-0.006	7.200	1.657	1.657	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.071	0.034	5.766	-2.156	-2.156	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.001	-0.018	6.761	4.143	4.143	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.059	-0.049	7.716	1.995	1.995	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.001	-0.005	9.645	1.917	1.917	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.022	-0.006	8.084	1.344	1.344	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.853	0.945	8.744	23.933	23.933	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.788	0.905	14.068	16.024	16.024	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.052	-0.016	15.073	1.525	1.525	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.082	0.045	14.563	-1.598	-1.598	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.035	-0.030	11.859	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.801	-0.847	14.538	-15.775	-15.775	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.013	-0.006	9.595	-0.223	-0.223	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.739	-0.851	14.760	-14.796	-14.796	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.754	0.832	13.892	20.206	20.206	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.816	0.907	17.255	13.528	13.528	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.089	-0.060	20.479	1.446	1.446	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.041	-0.021	17.388	-0.336	-0.336	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.808	0.911	17.442	14.666	14.666	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.029	0.011	11.855	-0.784	-0.784	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.010	-0.006	16.119	1.098	1.098	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.001	-0.010	12.889	-1.180	-1.180	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.004	0.010	17.966	1.085	1.085	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.021	-0.008	19.113	-0.861	-0.861	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.025	0.001	17.370	0.471	0.471	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.011	0.024	19.416	-2.485	-2.485	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:328:S51)