FMO DATABASE

FMODB ID: JMNZ9

Calculation Name: 3OQF-A-Xray74

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: 2019-08-29

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	-5223688.556983
FMO2-HF: Nuclear repulsion	5093159.750468
FMO2-HF: Total energy	-130528.806515
FMO2-MP2: Total energy	-130907.019989

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.
-119.615	-110.459	106.058	-40.647	-74.570	0.088

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.
-119.615	-110.459	106.058	-40.647	-74.57	-0.088

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 : 0 / q_Mulliken : -0.087 / q_NPA : 0.014

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	0.753	0.864	19.394	0.808	0.808	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.065	0.033	17.862	-0.032	-0.032	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.010	0.011	12.864	0.086	0.086	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.001	-0.002	14.939	-0.101	-0.101	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.044	-0.016	10.145	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.018	-0.006	10.867	0.267	0.267	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.035	-0.018	9.906	-0.641	-0.641	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.036	0.014	5.370	0.551	0.551	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.019	-0.010	7.088	-0.423	-0.423	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.763	-0.873	9.039	-1.503	-1.503	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.133	-0.068	4.635	-0.564	-0.362	-0.001	-0.012	-0.189	0.000
12	A	13	GLN	0	-0.013	-0.004	2.177	-2.730	-1.944	3.757	-1.105	-3.438	-0.011
13	A	14	TYR	0	0.029	0.024	4.958	0.873	1.019	-0.001	-0.012	-0.132	0.000
14	A	15	TYR	0	-0.045	-0.045	6.865	-0.552	-0.552	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.064	0.033	8.773	0.296	0.296	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.985	-0.980	11.122	-0.991	-0.991	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.049	-0.018	11.225	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.008	0.007	14.567	0.051	0.051	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.020	-0.020	13.089	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.046	0.026	17.661	0.032	0.032	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.074	-0.015	21.129	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.031	-0.009	24.757	0.034	0.034	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.003	0.000	20.702	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.014	0.013	18.770	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.014	-0.015	17.024	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.024	0.016	12.245	0.080	0.080	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.882	0.944	10.538	1.192	1.192	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.025	-0.027	7.555	0.188	0.188	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.054	0.036	2.349	-1.386	-0.397	0.728	-0.298	-1.419	0.000
30	A	31	PHE	0	-0.007	-0.005	4.959	0.295	0.437	-0.001	-0.007	-0.134	0.000
31	A	32	ASP	-1	-0.700	-0.832	2.366	-11.731	-8.318	5.338	-3.099	-5.652	-0.040
32	A	33	THR	0	-0.014	-0.019	4.843	0.990	1.095	-0.001	-0.011	-0.093	0.000
33	A	34	GLY	0	0.003	0.007	2.557	-0.072	0.840	0.344	-0.494	-0.762	0.002
34	A	35	SER	0	-0.093	-0.069	3.152	-0.194	1.247	0.053	-0.364	-1.130	0.000
35	A	36	SER	0	0.035	0.007	5.175	-0.625	-0.581	-0.001	-0.004	-0.040	0.000
36	A	37	ASN	0	-0.047	-0.031	7.036	0.228	0.228	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.037	0.032	6.553	-0.357	-0.357	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.040	-0.024	3.779	-0.292	0.208	0.001	-0.093	-0.408	0.000
39	A	40	VAL	0	0.043	0.027	8.402	-0.150	-0.150	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.033	0.021	10.721	0.169	0.169	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.011	-0.033	12.559	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.018	0.009	15.883	0.040	0.040	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.866	0.897	18.853	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.081	-0.013	10.601	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.027	0.029	17.346	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.869	0.908	17.239	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.005	-0.002	17.560	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.070	-0.051	12.774	0.104	0.104	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.009	-0.011	11.281	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.093	0.040	8.683	-0.130	-0.130	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.060	-0.025	13.829	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.066	-0.037	11.564	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.001	0.000	6.922	0.298	0.298	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.828	0.913	11.879	0.629	0.629	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.044	-0.023	14.416	0.051	0.051	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.007	-0.004	15.973	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.793	-0.877	17.724	0.107	0.107	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.013	0.002	20.727	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.080	-0.049	22.468	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.933	-0.949	23.919	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.092	-0.077	22.264	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.033	-0.023	24.684	0.021	0.021	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.064	-0.049	22.938	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.047	-0.023	19.321	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.884	0.939	22.144	0.172	0.172	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.034	0.046	19.123	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.840	0.903	19.108	-0.146	-0.146	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.014	0.017	21.031	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.056	-0.041	17.720	0.012	0.012	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.866	-0.921	16.697	0.550	0.550	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.072	-0.043	10.935	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.036	-0.024	11.005	0.012	0.012	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.034	-0.005	5.955	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.945	0.966	6.967	-1.911	-1.911	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.074	0.032	2.272	-9.483	-5.403	7.071	-2.340	-8.812	0.007
76	A	78	SER	0	0.031	0.003	1.929	-1.452	-0.410	4.450	-1.502	-3.989	-0.004
77	A	79	THR	0	-0.030	-0.057	1.469	-23.863	-41.316	45.290	-16.151	-11.686	0.056
78	A	80	GLY	0	0.017	0.009	3.965	-6.382	-5.957	0.007	-0.070	-0.362	0.001
79	A	81	THR	0	-0.089	-0.050	6.057	0.161	0.161	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.028	0.034	6.034	-0.404	-0.404	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.026	0.003	8.382	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.058	0.044	11.924	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.023	0.010	14.180	0.020	0.020	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.039	-0.009	13.294	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.042	-0.049	15.689	0.009	0.009	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.024	-0.042	16.801	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.696	-0.797	18.455	-0.190	-0.190	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.006	-0.012	18.984	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.004	0.000	13.748	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.043	-0.020	17.510	0.014	0.014	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.042	0.008	13.768	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.070	0.040	16.499	0.027	0.027	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.025	0.001	18.360	0.043	0.043	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.002	0.006	19.024	0.065	0.065	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.018	0.015	19.451	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.008	0.020	16.603	0.024	0.024	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.037	-0.022	19.880	0.036	0.036	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.006	-0.006	13.544	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.008	0.022	15.549	0.067	0.067	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.003	0.000	12.002	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.005	-0.002	10.889	0.081	0.081	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.711	-0.800	11.545	0.057	0.057	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.029	-0.011	8.659	0.091	0.091	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.029	-0.006	12.096	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.901	-0.930	12.809	1.066	1.066	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.028	0.011	8.048	0.268	0.268	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.009	0.005	8.281	-0.348	-0.348	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.027	0.004	7.824	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.018	0.011	5.703	-0.439	-0.439	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.029	-0.007	2.255	-0.982	0.074	1.245	-0.590	-1.711	0.001
111	A	113	PHE	0	0.046	-0.002	2.676	-5.738	-3.092	0.552	-1.062	-2.137	-0.015
112	A	114	MET	0	-0.028	0.000	4.700	-0.651	-0.520	-0.001	-0.005	-0.126	0.000
113	A	115	LEU	0	-0.050	-0.013	2.367	-0.884	0.208	1.060	-0.492	-1.660	0.000
114	A	116	ALA	0	0.007	0.027	3.061	-3.736	-2.084	0.264	-0.720	-1.196	-0.007
115	A	117	GLU	-1	-0.785	-0.852	3.828	-0.642	-0.495	0.009	-0.020	-0.137	0.000
116	A	118	PHE	0	-0.024	-0.018	2.604	-3.239	-0.087	0.767	-0.762	-3.157	0.005
117	A	119	ASP	-1	-0.796	-0.898	7.557	-0.577	-0.577	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.004	-0.012	7.195	0.480	0.480	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.051	-0.006	2.172	-1.765	-1.138	3.403	-0.959	-3.071	0.009
120	A	122	VAL	0	-0.002	-0.013	5.076	0.523	0.597	-0.001	-0.008	-0.066	0.000
121	A	123	GLY	0	0.004	0.011	5.673	-0.694	-0.694	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.058	-0.034	6.525	0.517	0.517	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.017	0.023	8.387	0.057	0.057	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.007	-0.006	9.527	0.115	0.115	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.024	0.006	11.811	0.078	0.078	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.845	-0.947	14.051	-0.311	-0.311	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.043	-0.028	8.368	0.012	0.012	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.020	0.035	9.175	0.076	0.076	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.001	0.005	8.206	0.093	0.093	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.018	0.006	11.713	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.828	0.906	14.327	-0.295	-0.295	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.010	0.007	13.422	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.021	0.003	14.317	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.062	0.049	11.153	0.029	0.029	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.043	0.019	11.243	0.047	0.047	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.026	0.008	12.964	0.053	0.053	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.780	-0.865	14.840	-0.647	-0.647	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.017	-0.015	16.106	0.119	0.119	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.014	-0.003	15.509	0.042	0.042	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.033	-0.011	18.966	0.048	0.048	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.069	-0.045	20.666	0.063	0.063	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.076	-0.048	21.776	0.007	0.007	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.003	0.008	23.734	0.020	0.020	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.068	-0.023	21.944	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.022	-0.023	18.587	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.864	0.918	23.270	0.556	0.556	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.787	-0.879	23.550	-0.438	-0.438	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.771	-0.868	19.272	-0.772	-0.772	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.012	-0.005	18.145	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.008	-0.006	10.973	0.045	0.045	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.023	0.000	14.955	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.015	-0.013	8.384	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.036	-0.038	13.595	0.042	0.042	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.030	-0.042	6.961	0.050	0.050	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.042	0.032	13.919	0.175	0.175	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.834	0.892	13.940	0.766	0.766	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.829	-0.892	16.009	-0.881	-0.881	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.008	-0.019	11.985	-0.157	-0.157	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-1.000	-0.989	13.971	-0.756	-0.756	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.054	-0.024	16.074	0.135	0.135	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.013	-0.002	18.214	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.070	-0.059	20.209	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.017	0.019	17.915	0.020	0.020	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.047	-0.011	17.987	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.069	0.035	14.167	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.069	0.010	13.729	-0.174	-0.174	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.054	-0.036	14.543	0.098	0.098	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.013	0.031	10.047	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.037	-0.027	14.433	0.175	0.175	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.031	0.015	14.110	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.016	-0.007	17.844	0.091	0.091	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.062	-0.037	20.115	0.091	0.091	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.009	-0.014	19.639	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.805	-0.900	20.684	-0.768	-0.768	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.005	0.009	22.441	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.041	-0.011	24.363	0.065	0.065	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.021	-0.015	20.173	0.034	0.034	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.023	-0.006	20.517	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.894	-0.924	22.254	-0.506	-0.506	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.007	-0.003	24.026	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.038	-0.028	25.642	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.005	-0.001	18.794	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.028	-0.004	21.144	0.082	0.082	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.033	-0.048	19.923	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.038	-0.007	16.843	0.081	0.081	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.001	-0.007	17.675	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.048	-0.008	12.854	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.056	-0.023	14.614	0.094	0.094	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.786	0.900	10.212	0.403	0.403	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.051	0.040	13.981	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.011	-0.010	12.360	0.042	0.042	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.062	-0.032	6.108	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.047	0.008	8.363	0.288	0.288	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.001	0.005	9.630	-0.217	-0.217	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.058	0.021	11.230	0.152	0.152	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.005	-0.004	14.378	0.048	0.048	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.051	-0.014	13.732	-0.118	-0.118	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.789	0.879	18.120	0.206	0.206	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.080	0.035	19.552	0.030	0.030	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.019	-0.008	14.750	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.033	-0.032	17.883	0.076	0.076	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.022	0.011	18.115	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.007	0.005	20.598	0.024	0.024	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.075	-0.041	23.554	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.034	-0.008	23.781	0.008	0.008	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.039	-0.024	21.364	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.034	-0.016	20.308	0.018	0.018	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.026	0.020	15.873	0.068	0.068	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.115	-0.022	16.568	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.810	-0.922	19.464	0.033	0.033	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.869	-0.926	23.040	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.012	-0.006	21.387	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.019	0.010	14.047	-0.087	-0.087	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.040	0.012	11.508	0.112	0.112	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.022	-0.005	4.164	0.019	0.180	-0.001	-0.010	-0.150	0.000
216	A	219	VAL	0	0.012	0.005	8.356	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.805	-0.898	1.834	-27.443	-35.322	20.939	-6.057	-7.003	-0.081
218	A	221	THR	0	0.019	-0.022	4.721	-0.299	-0.086	-0.001	-0.024	-0.188	0.000
219	A	222	GLY	0	0.035	0.033	2.333	0.937	1.423	1.670	-0.822	-1.334	0.002
220	A	223	ALA	0	-0.052	-0.010	2.408	-5.208	-0.767	4.447	-2.123	-6.764	-0.014
221	A	224	SER	0	-0.022	-0.030	2.292	-4.566	-3.063	4.166	-0.639	-5.030	0.003
222	A	225	TYR	0	-0.035	-0.016	3.136	-2.552	-0.847	0.118	-0.459	-1.364	-0.002
223	A	226	ILE	0	-0.023	0.012	4.779	-0.282	-0.142	-0.001	-0.006	-0.133	0.000
224	A	227	SER	0	-0.028	-0.010	4.500	0.596	0.684	-0.001	-0.009	-0.078	0.000
225	A	228	GLY	0	0.092	0.031	6.584	-0.466	-0.466	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.042	0.023	9.510	0.345	0.345	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.012	-0.036	11.754	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.033	-0.013	12.946	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.005	0.006	13.603	-0.151	-0.151	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.015	-0.020	9.861	-0.099	-0.099	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.902	-0.936	13.256	0.474	0.474	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.856	0.902	16.032	-0.489	-0.489	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.003	0.005	12.788	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.035	-0.009	11.327	-0.099	-0.099	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.876	-0.922	16.495	0.288	0.288	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.026	-0.011	19.800	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.020	-0.012	15.684	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.028	0.000	19.234	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.024	-0.017	15.075	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.881	0.921	15.906	-0.671	-0.671	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.877	0.965	9.588	-2.534	-2.534	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.781	0.861	10.828	-0.609	-0.609	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.013	-0.002	9.623	0.120	0.120	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.038	0.008	5.728	0.510	0.510	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.724	-0.826	5.536	1.020	1.020	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.057	0.008	7.867	0.247	0.247	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.034	-0.005	11.283	-0.166	-0.166	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.091	0.054	14.248	0.058	0.058	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.816	0.887	17.593	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.049	0.011	15.814	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.069	-0.055	20.704	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.766	-0.856	22.413	0.009	0.009	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.018	0.035	18.814	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.050	0.014	18.907	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.097	-0.059	20.773	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.018	0.013	17.199	0.017	0.017	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.028	0.013	20.335	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.805	-0.927	19.162	-0.397	-0.397	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.037	-0.003	14.291	0.062	0.062	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.001	0.001	16.866	-0.114	-0.114	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.033	0.018	12.500	0.052	0.052	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.012	-0.004	16.812	-0.077	-0.077	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.005	-0.002	14.785	0.036	0.036	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.013	-0.009	18.572	0.005	0.005	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.072	-0.052	20.469	0.060	0.060	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.835	0.941	22.007	0.561	0.561	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.760	-0.866	20.206	-0.325	-0.325	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.023	-0.009	17.758	-0.059	-0.059	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.010	-0.002	17.849	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.041	0.001	13.117	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.008	-0.015	17.195	0.077	0.077	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.014	-0.003	16.564	-0.069	-0.069	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.008	-0.006	16.255	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.700	-0.829	14.735	-0.832	-0.832	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.055	-0.051	11.753	-0.119	-0.119	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.044	-0.013	11.785	0.082	0.082	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.009	0.022	8.299	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.016	-0.026	13.222	0.142	0.142	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.850	-0.950	13.878	-0.612	-0.612	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.056	-0.051	17.403	0.043	0.043	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.113	0.049	20.818	0.014	0.014	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.024	-0.002	23.347	0.034	0.034	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.037	0.010	23.877	0.015	0.015	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.885	0.936	25.565	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.910	0.953	20.620	0.008	0.008	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.004	0.010	17.521	0.001	0.001	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.029	0.001	9.251	0.074	0.074	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.016	0.015	11.390	-0.122	-0.122	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.015	0.021	7.682	0.167	0.167	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.018	-0.012	7.542	-0.193	-0.193	0.000	0.000	0.000	0.000
291	A	295	HIS	0	0.025	0.010	2.624	-2.630	-1.683	0.390	-0.318	-1.019	0.000
292	A	296	ALA	0	-0.006	-0.006	7.135	-0.318	-0.318	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.031	-0.012	5.260	0.533	0.533	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.807	-0.873	7.611	1.256	1.256	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.019	-0.001	6.339	0.195	0.195	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.044	0.029	8.283	-0.401	-0.401	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.027	0.022	10.610	-0.187	-0.187	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.025	-0.006	10.157	0.229	0.229	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.010	-0.018	7.830	-0.221	-0.221	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.015	0.032	10.770	-0.216	-0.216	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.034	-0.034	12.085	0.068	0.068	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.045	-0.030	9.555	-0.150	-0.150	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.041	0.010	9.887	0.304	0.304	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.027	-0.014	5.497	-0.265	-0.265	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.007	-0.010	7.198	0.466	0.466	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.082	0.041	5.761	-0.578	-0.578	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.003	-0.019	6.757	0.456	0.456	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.062	-0.051	7.714	0.134	0.134	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.001	-0.007	9.644	0.213	0.213	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.019	-0.004	8.134	0.097	0.097	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.853	0.944	8.742	1.826	1.826	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.784	0.903	14.066	0.755	0.755	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.053	-0.017	15.134	0.161	0.161	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.082	0.045	14.605	-0.189	-0.189	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.033	-0.028	11.908	0.043	0.043	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.803	-0.848	14.572	-0.884	-0.884	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.018	-0.003	9.632	0.029	0.029	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.741	-0.852	14.785	-0.611	-0.611	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.758	0.834	14.654	0.894	0.894	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.813	0.906	17.562	0.561	0.561	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.093	-0.062	20.664	0.125	0.125	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.041	-0.020	17.438	0.027	0.027	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.806	0.910	17.418	0.665	0.665	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.033	0.014	11.839	-0.089	-0.089	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.013	-0.008	16.101	0.128	0.128	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.005	-0.008	12.953	-0.125	-0.125	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.001	0.009	18.022	0.121	0.121	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.022	-0.009	19.156	-0.084	-0.084	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.027	0.002	17.394	0.025	0.025	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.009	0.022	19.441	-0.278	-0.278	0.000	0.000	0.000	0.000

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