FMO DATABASE

FMODB ID: YQ4K2

Calculation Name: 3Q4B-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-2-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate

ligand 3-letter code: RX5

PDB ID: 3Q4B

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	-5248509.371907
FMO2-HF: Nuclear repulsion	5117157.896439
FMO2-HF: Total energy	-131351.475469
FMO2-MP2: Total energy	-131730.821717

3D Structure

Snapshot

Ligand structure

RX5

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.
-151.175	-144.842	143.628	-53.208	-96.761	0.120

Interactive mode: IFIE and PIEDA for fragment #331(A:335:RX5 )

Summations of interaction energy for fragment #331(A:335:RX5 )

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.
-151.175	-144.842	143.628	-53.208	-96.761	-0.12

Interaction energy analysis for fragmet #331(A:335:RX5 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.118 / q_NPA : -0.059

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	0.829	0.901	18.831	0.615	0.615	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.092	0.052	15.613	-0.060	-0.060	0.000	0.000	0.000	0.000
3	A	4	VAL	0	-0.029	-0.001	12.029	0.056	0.056	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.028	0.014	12.102	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.052	-0.023	6.482	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.015	-0.008	8.931	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.030	0.009	6.918	0.813	0.813	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.063	0.021	5.956	-0.532	-0.532	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.013	-0.002	7.014	-0.179	-0.179	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.803	-0.895	6.263	-1.602	-1.602	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.128	-0.072	4.000	-1.648	-1.202	0.001	-0.068	-0.379	0.000
12	A	13	GLN	0	-0.005	-0.008	2.194	-8.555	-4.252	6.284	-3.687	-6.900	0.002
13	A	14	TYR	0	0.015	0.015	2.016	-10.119	-10.785	5.541	-0.948	-3.928	0.024
14	A	15	TYR	0	-0.063	-0.050	3.786	-0.119	0.530	0.016	-0.129	-0.535	0.000
15	A	16	GLY	0	0.062	0.023	6.408	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.978	-0.982	10.123	-0.444	-0.444	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.051	-0.016	11.852	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.026	0.015	14.383	0.073	0.073	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.029	-0.020	13.408	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.035	0.019	17.823	0.047	0.047	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.085	-0.024	21.362	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.012	-0.022	24.832	0.022	0.022	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.015	0.013	20.563	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.018	-0.009	18.244	0.034	0.034	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.019	0.020	15.439	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.029	-0.034	11.199	0.056	0.056	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.852	0.925	8.839	0.189	0.189	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.007	-0.005	6.952	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.027	0.011	2.373	-2.080	-0.174	1.957	-0.807	-3.056	0.002
30	A	31	PHE	0	0.011	0.004	5.357	-1.002	-0.841	-0.001	-0.007	-0.153	0.000
31	A	32	ASP	-1	-0.719	-0.811	1.782	-21.907	-38.068	30.963	-8.588	-6.215	-0.048
32	A	33	THR	0	-0.024	-0.013	4.441	0.600	0.826	-0.001	-0.028	-0.197	0.000
33	A	34	GLY	0	0.012	0.015	2.041	2.147	1.631	2.952	-1.164	-1.271	-0.004
34	A	35	SER	0	-0.078	-0.066	2.508	2.786	2.355	2.299	0.619	-2.488	-0.009
35	A	36	SER	0	0.030	-0.001	4.445	-0.062	0.029	0.000	-0.027	-0.064	0.000
36	A	37	ASN	0	-0.019	-0.013	7.722	0.431	0.431	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.034	0.021	7.767	-0.565	-0.565	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.042	-0.025	3.446	0.175	0.643	0.008	-0.056	-0.419	0.000
39	A	40	VAL	0	0.045	0.031	8.512	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.019	0.005	9.613	0.121	0.121	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.024	-0.029	11.843	-0.107	-0.107	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.000	-0.006	15.362	0.067	0.067	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.867	0.934	18.337	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.084	-0.026	10.021	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.020	0.006	16.403	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	47	ARG	1	1.028	1.001	16.206	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.018	-0.023	16.493	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.041	-0.036	12.464	0.019	0.019	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.005	-0.009	12.409	0.047	0.047	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.067	0.032	8.104	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.107	-0.046	12.606	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.055	-0.041	10.681	-0.103	-0.103	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.028	0.023	6.148	0.266	0.266	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.823	0.925	11.420	0.163	0.163	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.010	-0.010	13.344	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.014	0.013	15.486	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.813	-0.916	17.251	0.109	0.109	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.004	-0.003	20.362	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.066	-0.041	22.404	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.950	-0.957	23.344	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.058	-0.056	22.743	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.041	-0.020	24.860	0.010	0.010	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.066	-0.056	23.623	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.043	-0.013	19.551	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.868	0.924	22.725	0.153	0.153	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.066	0.050	20.208	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.819	0.887	20.067	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.015	0.021	22.169	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.056	-0.042	19.175	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.835	-0.881	15.706	0.574	0.574	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.023	0.001	11.220	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.014	-0.014	11.475	0.159	0.159	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.047	-0.014	6.851	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.924	0.948	7.138	-1.352	-1.352	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.030	0.020	2.358	-4.131	-1.762	4.828	-1.507	-5.690	-0.001
76	A	78	SER	0	-0.001	-0.028	1.637	-20.801	-25.799	18.928	-8.169	-5.761	0.044
77	A	79	THR	0	-0.009	-0.002	1.966	-16.819	-13.666	10.410	-4.468	-9.095	0.032
78	A	80	GLY	0	0.044	0.015	4.179	-2.063	-1.730	0.002	-0.050	-0.285	0.000
79	A	81	THR	0	-0.101	-0.063	7.035	-0.857	-0.857	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.020	0.039	6.015	0.170	0.170	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.018	-0.020	8.461	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.040	0.026	11.824	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.031	-0.005	14.592	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.043	-0.014	14.701	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.063	-0.056	16.774	0.050	0.050	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.006	-0.013	17.939	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.687	-0.788	19.517	-0.158	-0.158	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.015	-0.017	20.183	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.005	-0.006	14.534	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.040	-0.012	17.999	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.045	0.014	14.506	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.053	0.031	16.835	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.041	-0.025	18.787	0.026	0.026	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.008	-0.013	19.499	0.008	0.008	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.011	0.016	20.364	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.016	0.028	17.783	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.007	-0.008	21.071	0.021	0.021	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.024	0.021	14.558	0.024	0.024	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.012	0.005	16.999	0.087	0.087	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.037	-0.022	13.001	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.044	0.011	11.660	0.128	0.128	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.711	-0.806	11.879	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.022	-0.008	8.404	0.067	0.067	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.007	-0.018	11.821	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.894	-0.922	13.060	0.867	0.867	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.021	0.007	6.345	0.104	0.104	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.022	0.008	7.518	-0.382	-0.382	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.034	0.000	7.682	0.337	0.337	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.014	0.015	6.674	-0.297	-0.297	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.015	-0.008	3.242	-1.510	-0.225	0.322	-0.378	-1.228	0.004
111	A	113	PHE	0	0.073	0.010	2.956	-6.080	-2.534	1.504	-1.439	-3.611	-0.012
112	A	114	MET	0	-0.012	-0.004	4.240	-1.163	-1.047	0.001	0.123	-0.239	0.000
113	A	115	LEU	0	-0.076	-0.026	2.473	-1.214	-0.022	0.724	-0.389	-1.529	-0.001
114	A	116	ALA	0	-0.009	0.018	2.966	-3.578	-1.504	0.339	-0.755	-1.659	-0.003
115	A	117	GLU	-1	-0.816	-0.864	4.088	-0.137	0.090	0.008	-0.041	-0.193	0.000
116	A	118	PHE	0	-0.009	-0.020	2.277	-4.780	-0.710	2.342	-1.218	-5.194	-0.007
117	A	119	ASP	-1	-0.814	-0.905	6.942	0.179	0.179	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.028	0.000	6.276	0.456	0.456	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.046	-0.006	2.606	-1.995	-0.772	0.664	-0.306	-1.581	-0.002
120	A	122	VAL	0	0.002	-0.009	5.247	0.835	0.927	-0.001	-0.005	-0.087	0.000
121	A	123	GLY	0	0.008	0.010	6.365	-0.633	-0.633	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.041	-0.024	6.826	0.978	0.978	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.006	0.023	7.788	0.290	0.290	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.019	-0.009	8.519	0.326	0.326	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.031	0.017	10.984	0.012	0.012	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.829	-0.913	13.336	-0.541	-0.541	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.043	-0.054	6.716	0.425	0.425	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.023	0.020	10.139	0.081	0.081	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.021	0.008	9.137	0.199	0.199	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.026	0.001	11.948	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.779	0.902	13.241	0.187	0.187	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.005	0.006	13.455	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.025	0.011	14.032	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.035	0.037	11.372	0.022	0.022	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.032	0.018	12.353	0.130	0.130	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.041	0.014	13.228	0.129	0.129	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.734	-0.856	14.207	-0.835	-0.835	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.014	-0.022	16.906	0.172	0.172	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.003	-0.001	16.720	0.067	0.067	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.010	-0.003	17.303	0.052	0.052	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.096	-0.052	20.751	0.073	0.073	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.072	-0.048	22.730	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.000	0.007	23.860	0.026	0.026	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.071	-0.023	22.497	0.015	0.015	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.030	-0.014	18.836	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.858	0.924	22.894	0.460	0.460	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.781	-0.864	22.369	-0.417	-0.417	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.779	-0.859	18.782	-0.581	-0.581	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.014	-0.018	17.641	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.001	-0.008	10.440	0.036	0.036	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.011	0.006	12.466	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.004	0.000	5.792	0.013	0.013	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.009	-0.013	9.542	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.034	-0.043	2.707	-0.275	1.006	0.619	-0.532	-1.368	-0.004
155	A	157	ASN	0	0.034	0.038	7.487	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.835	0.895	8.571	0.862	0.862	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.857	-0.939	9.775	-0.523	-0.523	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.053	-0.037	11.298	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.956	-0.962	14.999	-0.418	-0.418	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.067	-0.038	17.788	0.056	0.056	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.040	0.015	18.416	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.058	-0.043	18.714	0.014	0.014	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.020	-0.001	15.273	0.007	0.007	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.006	0.019	12.499	0.026	0.026	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.063	0.027	10.260	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.039	-0.003	8.315	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.054	-0.035	9.398	0.143	0.143	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.017	0.034	7.839	-0.171	-0.171	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.029	-0.018	11.196	0.167	0.167	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.007	-0.004	14.092	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.020	-0.011	16.814	0.090	0.090	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.056	-0.030	18.281	0.077	0.077	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.028	-0.040	16.573	-0.128	-0.128	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.796	-0.881	16.272	-0.504	-0.504	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.005	0.007	17.169	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.066	-0.029	18.401	0.056	0.056	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.053	-0.049	14.304	0.054	0.054	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.029	-0.009	15.133	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.859	-0.907	17.288	-0.400	-0.400	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.013	0.008	19.639	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.042	-0.033	21.407	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.005	0.002	15.620	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.016	0.012	19.306	0.069	0.069	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.036	-0.035	18.771	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.020	-0.003	16.814	0.070	0.070	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.032	-0.023	17.674	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.038	-0.006	12.606	0.010	0.010	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.056	-0.014	13.911	0.062	0.062	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.810	0.904	11.028	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.031	0.009	13.556	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.003	-0.013	12.236	0.106	0.106	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.011	-0.017	6.886	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.015	0.004	7.745	0.314	0.314	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.031	0.022	9.394	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.029	0.007	10.973	0.039	0.039	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.001	-0.008	14.399	0.079	0.079	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.003	0.002	13.838	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.799	0.886	17.832	0.112	0.112	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.056	0.039	20.060	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.039	-0.039	16.390	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.003	-0.023	19.794	0.051	0.051	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.021	0.012	19.838	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.011	0.010	22.064	0.035	0.035	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.042	-0.018	24.051	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.033	-0.015	25.558	0.026	0.026	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.023	-0.002	23.311	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.010	0.001	22.455	0.023	0.023	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.014	-0.004	17.799	0.057	0.057	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.098	-0.021	16.529	0.022	0.022	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.832	-0.915	19.636	0.160	0.160	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.807	-0.911	23.216	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.029	-0.013	21.244	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.019	-0.005	13.888	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.041	0.021	11.439	0.192	0.192	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.003	-0.002	3.970	-0.271	-0.091	0.000	-0.016	-0.164	0.000
216	A	219	VAL	0	0.005	0.000	7.986	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.796	-0.920	2.799	-4.089	-3.682	6.409	-2.183	-4.634	-0.028
218	A	221	THR	0	0.012	-0.011	4.028	-1.638	-1.295	0.000	-0.039	-0.304	0.000
219	A	222	GLY	0	0.083	0.065	2.417	-1.198	2.177	3.376	-2.460	-4.291	-0.006
220	A	223	ALA	0	-0.021	0.043	1.751	-36.628	-46.267	35.118	-11.799	-13.681	-0.093
221	A	224	SER	0	-0.003	-0.016	2.289	-5.594	-1.833	4.270	-1.508	-6.524	-0.016
222	A	225	TYR	0	-0.048	-0.030	3.392	1.056	1.361	0.007	0.422	-0.735	0.000
223	A	226	ILE	0	-0.013	0.015	6.314	0.306	0.306	0.000	0.000	0.000	0.000
224	A	227	SER	0	0.001	-0.001	6.020	0.681	0.681	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.064	-0.001	8.128	-0.231	-0.231	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.067	0.028	11.017	0.197	0.197	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.002	-0.035	12.501	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.026	0.016	13.702	-0.123	-0.123	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.049	-0.032	15.712	-0.157	-0.157	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.020	0.001	11.495	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.955	-0.983	14.681	0.501	0.501	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.907	0.959	17.194	-0.300	-0.300	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.015	0.005	13.973	-0.064	-0.064	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.033	-0.024	12.454	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.940	-0.967	17.586	0.102	0.102	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.023	-0.012	20.662	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.012	-0.003	16.813	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.014	0.010	20.719	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.042	-0.013	16.870	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.781	0.864	17.794	0.191	0.191	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.850	0.918	10.947	-0.563	-0.563	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.818	0.916	11.710	0.696	0.696	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.013	0.010	11.742	0.081	0.081	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.024	0.004	7.695	0.153	0.153	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.754	-0.845	8.818	-0.482	-0.482	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.080	0.030	9.709	0.250	0.250	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.014	-0.003	12.426	-0.187	-0.187	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.046	0.034	15.390	0.107	0.107	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.832	0.897	18.782	0.127	0.127	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.024	0.033	16.500	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.023	-0.006	21.985	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.801	-0.859	22.677	-0.165	-0.165	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.054	0.025	19.865	0.004	0.004	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.023	0.001	19.910	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.055	-0.024	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.029	0.006	18.535	0.033	0.033	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.002	0.007	20.923	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.810	-0.927	18.826	-0.522	-0.522	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.038	-0.005	15.426	0.069	0.069	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.006	-0.021	16.707	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.000	-0.005	13.777	0.068	0.068	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.017	-0.005	17.166	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.026	0.000	14.019	0.050	0.050	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.010	-0.006	18.299	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.012	-0.005	20.629	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.846	0.916	20.738	0.425	0.425	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.762	-0.842	19.948	-0.294	-0.294	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.049	-0.016	15.046	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.011	-0.002	16.193	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.062	-0.014	11.327	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.037	-0.003	15.329	0.071	0.071	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.014	-0.004	15.614	-0.103	-0.103	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.012	-0.012	15.556	-0.074	-0.074	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.749	-0.840	12.151	-0.925	-0.925	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.035	-0.035	10.773	-0.236	-0.236	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.027	-0.001	12.251	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.020	0.014	7.830	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.036	-0.058	13.895	0.090	0.090	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.774	-0.881	16.587	-0.504	-0.504	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.008	-0.008	18.506	0.065	0.065	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.052	0.020	21.836	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.006	0.010	23.595	0.045	0.045	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.024	0.003	24.448	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.905	0.937	25.510	0.145	0.145	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.848	0.910	18.309	0.439	0.439	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.003	0.000	17.842	0.015	0.015	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.014	-0.010	10.014	0.106	0.106	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.001	0.005	12.618	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.004	0.012	8.495	-0.051	-0.051	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.005	-0.007	8.962	-0.241	-0.241	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.040	-0.029	3.798	-1.195	-0.830	0.004	-0.061	-0.309	0.000
292	A	296	ALA	0	0.032	0.020	8.525	0.059	0.059	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.036	-0.033	3.006	-1.343	0.256	0.162	-0.614	-1.147	0.006
294	A	298	ASP	-1	-0.822	-0.873	8.120	1.160	1.160	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.010	0.014	5.648	0.212	0.212	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.045	0.017	8.314	-0.694	-0.694	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.018	0.000	9.309	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.005	-0.002	8.497	0.238	0.238	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.057	0.017	4.455	-0.225	-0.151	-0.001	-0.006	-0.068	0.000
300	A	304	GLY	0	0.016	0.024	7.902	-0.222	-0.222	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.060	-0.060	10.449	-0.173	-0.173	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.093	-0.057	8.346	-0.383	-0.383	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.071	0.061	10.270	0.435	0.435	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.020	-0.001	5.562	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.012	-0.009	7.560	0.068	0.068	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.073	0.040	4.370	-0.326	-0.247	-0.001	-0.017	-0.062	0.000
307	A	311	ALA	0	0.015	-0.006	2.132	1.261	0.188	3.553	-0.909	-1.571	0.000
308	A	312	THR	0	-0.073	-0.054	3.599	0.873	0.991	0.022	0.006	-0.146	0.000
309	A	313	PHE	0	-0.012	-0.010	6.850	0.524	0.524	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.025	-0.017	5.063	0.264	0.264	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.868	0.949	5.004	2.512	2.512	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.791	0.900	8.678	0.966	0.966	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.022	-0.008	10.691	0.214	0.214	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.060	0.029	10.574	-0.218	-0.218	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.007	-0.020	9.729	0.083	0.083	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.782	-0.850	11.765	-0.809	-0.809	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.005	0.000	8.974	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.728	-0.854	14.583	-0.576	-0.576	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.792	0.856	13.040	0.958	0.958	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.757	0.849	16.962	0.547	0.547	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.108	-0.081	20.514	0.088	0.088	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.040	-0.003	16.980	0.011	0.011	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.791	0.893	17.080	0.728	0.728	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.045	0.021	11.713	-0.098	-0.098	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.040	-0.020	15.162	0.148	0.148	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.017	0.012	11.210	-0.113	-0.113	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.011	0.014	15.088	0.116	0.116	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.009	-0.006	15.033	-0.095	-0.095	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.006	-0.003	12.315	0.044	0.044	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.074	-0.019	14.256	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:335:RX5 )