FMO DATABASE

FMODB ID: JM969

Calculation Name: 3KM4-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r)-3-[(1s)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

ligand 3-letter code: 22X

PDB ID: 3KM4

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	-5218525.385506
FMO2-HF: Nuclear repulsion	5087248.576278
FMO2-HF: Total energy	-131276.809228
FMO2-MP2: Total energy	-131656.010345

3D Structure

Snapshot

Ligand structure

22X

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.
-134.072	-133.210	148.763	-49.098	-100.534	0.187

Interactive mode: IFIE and PIEDA for fragment #331(A:400:22X )

Summations of interaction energy for fragment #331(A:400:22X )

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.
-134.072	-133.21	148.763	-49.098	-100.534	-0.187

Interaction energy analysis for fragmet #331(A:400:22X )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.188 / q_NPA : -0.080

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	8	SER	1	0.796	0.880	18.337	0.501	0.501	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.020	0.029	15.522	-0.083	-0.083	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.057	0.037	11.152	0.058	0.058	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.016	0.009	11.888	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.036	-0.018	5.908	0.045	0.045	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.050	-0.027	8.196	-0.599	-0.599	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.006	0.010	6.478	1.636	1.636	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.042	0.010	6.140	-0.792	-0.792	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.035	0.000	7.069	-0.396	-0.396	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.805	-0.880	6.799	-1.771	-1.771	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.081	-0.048	3.555	-2.248	-1.678	0.003	-0.090	-0.483	0.000
12	A	19	GLN	0	0.010	0.029	1.995	-11.861	-7.441	7.148	-4.492	-7.076	0.011
13	A	20	TYR	0	-0.001	0.000	1.548	-7.362	-28.806	36.076	-9.338	-5.293	0.046
14	A	21	TYR	0	0.004	0.009	3.241	-0.314	0.096	0.210	0.510	-1.130	0.003
15	A	22	GLY	0	0.038	0.013	5.597	-0.931	-0.923	-0.001	-0.001	-0.007	0.000
16	A	23	GLU	-1	-0.984	-0.984	9.278	0.327	0.327	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.036	-0.013	11.668	-0.188	-0.188	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.012	0.008	14.455	0.100	0.100	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.001	0.008	13.004	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.024	0.018	17.655	0.052	0.052	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.096	-0.033	21.107	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.037	-0.008	24.578	0.003	0.003	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.017	0.002	20.043	0.010	0.010	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.036	0.010	17.865	0.053	0.053	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.001	-0.013	16.126	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.010	0.007	10.946	0.033	0.033	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.970	1.008	8.627	-0.906	-0.906	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.007	-0.001	7.037	0.018	0.018	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.039	0.023	2.111	-1.361	-1.458	6.301	-1.629	-4.575	0.005
30	A	37	PHE	0	-0.002	0.006	4.812	-1.620	-1.389	-0.001	-0.018	-0.212	0.000
31	A	38	ASP	-1	-0.708	-0.830	1.939	-31.686	-30.947	10.635	-4.644	-6.730	-0.058
32	A	39	THR	0	-0.038	-0.021	4.653	0.786	1.003	-0.001	-0.016	-0.199	0.000
33	A	40	GLY	0	0.050	0.029	2.227	1.257	2.008	2.577	-1.485	-1.844	0.005
34	A	41	SER	0	-0.116	-0.086	2.520	2.877	2.681	2.071	0.328	-2.203	-0.015
35	A	42	SER	0	0.045	0.011	4.162	-0.253	-0.152	0.002	-0.036	-0.068	0.000
36	A	43	ASN	0	-0.035	-0.009	7.788	0.381	0.381	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.035	0.022	7.640	-0.515	-0.515	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.055	-0.038	2.913	-0.474	0.381	0.102	-0.148	-0.809	0.002
39	A	46	VAL	0	0.046	0.029	8.138	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.052	0.034	8.981	0.026	0.026	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.037	-0.022	11.017	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.027	0.010	14.583	0.057	0.057	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.922	0.944	17.258	-0.289	-0.289	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.055	-0.002	9.380	0.062	0.062	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.014	0.035	15.577	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.006	0.983	15.861	-0.341	-0.341	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.013	-0.008	16.583	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.022	-0.007	11.518	0.025	0.025	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.030	0.001	11.131	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.054	0.015	7.844	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.113	-0.050	12.517	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.048	-0.029	8.693	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.033	-0.005	6.003	0.153	0.153	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.846	0.927	11.155	-0.416	-0.416	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.053	-0.037	12.668	0.054	0.054	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.054	-0.018	14.725	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.825	-0.921	16.418	0.255	0.255	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.004	-0.007	20.034	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.144	-0.067	21.415	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.870	-0.933	22.968	0.154	0.154	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.122	-0.071	22.167	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.037	-0.030	24.248	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.041	-0.021	23.427	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.009	0.020	19.734	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.936	0.967	22.230	0.028	0.028	0.000	0.000	0.000	0.000
66	A	74	HIS	0	-0.005	0.003	21.914	0.001	0.001	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.825	0.898	19.696	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.039	0.013	19.748	0.002	0.002	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.065	-0.027	18.075	0.017	0.017	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.895	-0.932	16.053	0.537	0.537	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.053	-0.034	10.431	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.025	0.003	11.043	0.051	0.051	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.041	-0.012	6.424	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.953	0.965	6.823	-0.889	-0.889	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.084	0.045	3.056	-3.445	-0.011	1.479	-0.814	-4.099	-0.007
76	A	84	SER	0	-0.029	-0.019	5.191	0.522	0.657	-0.001	-0.010	-0.125	0.000
77	A	85	THR	0	0.038	0.009	2.094	-3.511	-2.866	3.040	-0.904	-2.780	0.004
78	A	86	GLY	0	0.010	0.005	5.156	-0.875	-0.773	-0.001	-0.008	-0.093	0.000
79	A	87	THR	0	-0.059	-0.020	4.796	-0.164	-0.047	-0.001	-0.004	-0.113	0.000
80	A	88	VAL	0	0.017	0.023	5.204	0.084	0.084	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.025	0.001	7.841	-0.176	-0.176	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.039	0.032	11.259	0.043	0.043	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.034	0.006	13.538	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.021	-0.006	13.919	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.019	-0.031	15.975	0.031	0.031	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.001	-0.012	17.072	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.700	-0.818	18.945	0.045	0.045	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.047	-0.018	19.519	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.030	-0.002	14.206	0.027	0.027	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.061	-0.023	18.018	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.071	0.012	13.641	0.022	0.022	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.024	0.018	16.375	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.018	-0.010	17.818	0.036	0.036	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.047	-0.021	19.306	0.013	0.013	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.041	0.024	20.095	0.018	0.018	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.002	0.014	17.935	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.007	0.018	19.624	0.014	0.014	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.013	0.013	14.504	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.064	-0.034	16.223	0.101	0.101	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.001	-0.006	12.124	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.002	-0.016	11.086	0.092	0.092	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.743	-0.835	11.324	0.266	0.266	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.031	-0.015	7.824	0.005	0.005	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.020	-0.034	11.067	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.977	-0.976	11.443	0.957	0.957	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.008	-0.010	6.272	0.057	0.057	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.014	0.024	6.607	-0.332	-0.332	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.025	-0.007	6.797	0.438	0.438	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.000	0.035	6.080	-0.269	-0.269	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.025	-0.016	2.406	0.195	-3.679	10.872	-2.098	-4.901	0.010
111	A	119	PHE	0	0.082	0.012	2.273	-7.457	-4.700	6.643	-2.089	-7.311	-0.015
112	A	120	MET	0	-0.034	-0.011	4.087	-1.141	-1.143	0.007	0.272	-0.278	0.000
113	A	121	LEU	0	-0.038	-0.012	2.517	-1.403	0.079	1.157	-0.618	-2.021	0.002
114	A	122	ALA	0	-0.021	0.006	2.600	-6.790	-3.373	2.150	-1.819	-3.748	-0.018
115	A	123	GLU	-1	-0.911	-0.967	3.209	0.644	0.522	0.147	0.504	-0.529	0.000
116	A	124	PHE	0	-0.087	-0.045	2.351	-5.911	-1.955	5.124	-1.632	-7.448	-0.009
117	A	125	ASP	-1	-0.799	-0.913	6.813	0.756	0.756	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.021	-0.001	6.243	0.225	0.225	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.020	-0.006	2.338	-1.405	-0.458	1.704	-0.391	-2.260	-0.001
120	A	128	VAL	0	-0.007	-0.004	5.347	0.561	0.650	-0.001	-0.004	-0.084	0.000
121	A	129	GLY	0	-0.002	0.000	6.604	-0.917	-0.917	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.062	-0.035	6.910	1.114	1.114	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.019	0.006	7.397	0.272	0.272	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.031	0.002	8.232	0.313	0.313	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.020	0.002	10.381	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.896	-0.958	12.398	-0.464	-0.464	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.025	-0.018	5.788	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.021	0.015	8.576	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.013	-0.001	9.437	0.215	0.215	0.000	0.000	0.000	0.000
130	A	138	GLY	0	-0.004	-0.015	11.956	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.887	0.936	14.532	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.007	0.024	13.961	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.002	-0.005	14.362	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.092	0.056	11.521	0.033	0.033	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.053	0.019	12.058	0.084	0.084	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.022	0.003	13.489	0.095	0.095	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.789	-0.875	15.141	-0.727	-0.727	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.028	-0.029	17.109	0.127	0.127	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.021	-0.015	16.778	0.066	0.066	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.001	0.001	17.564	0.057	0.057	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.062	-0.029	20.997	0.064	0.064	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.095	-0.071	23.150	0.023	0.023	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.027	0.006	24.510	0.031	0.031	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.027	-0.017	23.577	0.026	0.026	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.061	-0.025	19.518	0.007	0.007	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.898	0.945	23.359	0.422	0.422	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.831	-0.916	21.685	-0.510	-0.510	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.884	-0.933	19.656	-0.607	-0.607	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.026	-0.019	17.146	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.011	0.000	10.261	0.100	0.100	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.001	-0.003	12.547	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.026	0.008	5.780	0.077	0.077	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.013	0.012	9.585	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.019	-0.025	2.678	1.282	2.474	0.297	-0.439	-1.051	-0.003
155	A	163	ASN	0	0.017	0.018	7.633	-0.390	-0.390	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.943	0.965	9.011	0.549	0.549	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.926	-0.981	10.382	0.102	0.102	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.107	-0.060	11.824	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.918	-0.954	15.597	-0.128	-0.128	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.045	-0.027	18.346	0.026	0.026	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.039	0.017	17.514	0.010	0.010	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.011	-0.017	18.108	0.019	0.019	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.031	0.002	14.484	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.012	0.019	12.590	0.104	0.104	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.048	0.014	9.987	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.059	0.008	8.332	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.077	-0.041	9.420	0.275	0.275	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.030	0.036	9.354	-0.266	-0.266	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.067	-0.029	11.105	0.220	0.220	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.029	0.002	13.928	-0.148	-0.148	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.015	-0.003	16.486	0.129	0.129	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.009	-0.012	17.953	0.066	0.066	0.000	0.000	0.000	0.000
173	A	181	SER	0	-0.015	-0.006	16.510	-0.156	-0.156	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.839	-0.931	16.375	-0.378	-0.378	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.016	0.018	17.730	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.003	-0.007	19.026	0.025	0.025	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.052	-0.019	14.408	0.052	0.052	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.007	0.008	15.571	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.967	-0.978	17.822	-0.503	-0.503	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.009	0.001	21.055	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.064	-0.053	22.927	0.016	0.016	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.039	0.030	15.955	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.063	0.023	20.194	0.039	0.039	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.062	-0.058	19.461	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.023	-0.007	17.549	0.099	0.099	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.021	-0.017	18.012	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.021	-0.004	13.253	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.024	-0.001	14.350	0.091	0.091	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.913	0.950	13.318	0.224	0.224	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.000	0.006	14.558	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.029	0.010	12.588	0.103	0.103	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.017	-0.015	7.426	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.001	0.010	7.936	0.264	0.264	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.055	-0.043	9.380	-0.171	-0.171	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.001	0.002	11.312	0.097	0.097	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.015	-0.014	14.826	0.052	0.052	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.037	-0.005	14.318	-0.158	-0.158	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.891	0.927	17.828	0.509	0.509	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.093	0.044	20.010	0.063	0.063	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.013	-0.005	16.421	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.039	-0.014	19.768	0.096	0.096	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.043	0.037	20.062	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.030	0.015	22.520	0.062	0.062	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.045	-0.042	25.484	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.021	0.000	26.514	0.015	0.015	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.005	-0.012	23.409	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.005	0.010	22.020	0.031	0.031	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.027	0.023	17.596	0.049	0.049	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.184	-0.097	16.028	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.877	-0.932	20.244	-0.160	-0.160	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.948	-0.974	23.330	-0.116	-0.116	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.040	-0.001	20.844	0.010	0.010	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.007	0.002	12.983	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.011	-0.004	11.216	0.035	0.035	0.000	0.000	0.000	0.000
215	A	224	LEU	0	0.005	0.012	4.775	-0.190	-0.046	-0.001	-0.003	-0.142	0.000
216	A	225	VAL	0	0.007	0.015	8.245	-0.218	-0.218	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.800	-0.904	2.547	-3.151	-5.799	9.277	-2.045	-4.584	-0.027
218	A	227	THR	0	-0.005	-0.028	4.530	-3.386	-3.000	0.000	-0.050	-0.336	0.000
219	A	228	GLY	0	0.074	0.050	2.259	-2.961	-0.788	4.024	-2.137	-4.060	-0.011
220	A	229	ALA	0	-0.019	0.019	1.994	-31.451	-29.023	16.620	-6.346	-12.703	-0.083
221	A	230	SER	0	-0.009	-0.021	1.672	-14.083	-20.373	19.512	-5.934	-7.288	-0.039
222	A	231	TYR	0	-0.042	-0.006	3.652	3.505	4.339	0.014	-0.146	-0.702	-0.001
223	A	232	ILE	0	-0.023	-0.002	6.288	-0.768	-0.768	0.000	0.000	0.000	0.000
224	A	233	SER	0	0.010	0.001	5.951	0.683	0.683	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.075	0.026	8.120	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.008	0.006	9.942	0.246	0.246	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.029	-0.022	11.864	-0.241	-0.241	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.016	-0.004	13.113	-0.144	-0.144	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.028	-0.010	14.547	-0.124	-0.124	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.005	-0.005	10.926	-0.121	-0.121	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.922	-0.962	14.274	0.243	0.243	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.959	0.985	16.901	-0.106	-0.106	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.017	0.012	14.489	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.019	-0.024	12.704	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.975	-0.977	17.540	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.027	-0.014	20.914	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.072	-0.031	17.144	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.004	0.015	21.074	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.046	-0.012	16.904	0.016	0.016	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.895	0.943	18.389	0.187	0.187	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.980	0.996	13.355	-0.553	-0.553	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.783	0.870	14.298	0.397	0.397	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.039	-0.035	12.717	0.045	0.045	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.003	-0.001	8.597	0.200	0.200	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.697	-0.800	8.949	-0.633	-0.633	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.049	0.017	10.941	0.258	0.258	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.040	-0.007	13.494	-0.157	-0.157	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.096	0.047	16.482	0.081	0.081	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.921	0.965	19.856	0.179	0.179	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.003	0.010	16.897	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.021	-0.027	21.857	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.905	-0.968	24.094	-0.266	-0.266	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.007	0.020	20.993	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.005	-0.007	21.700	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.038	-0.016	23.079	0.008	0.008	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.050	-0.005	19.367	0.032	0.032	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.007	0.018	22.367	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.861	-0.927	20.713	-0.715	-0.715	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.024	-0.012	16.427	0.057	0.057	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.003	-0.002	18.570	-0.128	-0.128	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.010	0.003	14.520	0.044	0.044	0.000	0.000	0.000	0.000
262	A	271	HIS	0	-0.032	-0.050	18.285	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.034	0.015	15.294	0.053	0.053	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.027	0.006	19.435	0.013	0.013	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.068	-0.044	21.787	0.028	0.028	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.911	0.968	22.307	0.653	0.653	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.806	-0.884	21.953	-0.590	-0.590	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.027	-0.047	16.563	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.024	0.003	18.172	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.045	-0.014	12.501	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.038	0.019	16.848	0.107	0.107	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.011	0.000	16.888	-0.138	-0.138	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.005	-0.003	17.367	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.840	-0.935	13.583	-1.244	-1.244	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.055	-0.046	12.441	-0.278	-0.278	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.037	-0.003	13.663	-0.073	-0.073	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.019	0.008	8.225	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.022	-0.033	14.236	0.127	0.127	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.896	-0.943	16.766	-0.461	-0.461	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.040	-0.038	18.291	0.097	0.097	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.059	0.027	21.320	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	291	SER	0	0.016	0.015	24.103	0.039	0.039	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.059	0.020	24.694	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.865	0.921	26.692	0.162	0.162	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.941	0.983	21.456	0.263	0.263	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.036	-0.021	18.916	0.025	0.025	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.013	0.006	10.631	0.093	0.093	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.018	0.002	13.192	-0.079	-0.079	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.023	0.006	8.948	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.021	-0.007	9.070	-0.492	-0.492	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.055	-0.034	3.759	0.153	0.375	0.001	-0.021	-0.202	0.000
292	A	302	ALA	0	0.043	0.029	8.343	-0.092	-0.092	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.004	-0.009	2.747	-3.919	-1.566	1.428	-1.178	-2.602	0.012
294	A	304	ASP	-1	-0.846	-0.896	6.811	1.182	1.182	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.014	-0.004	5.326	0.498	0.498	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.006	-0.008	7.854	-0.577	-0.577	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.043	0.037	10.171	-0.073	-0.073	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.048	-0.030	10.887	0.110	0.110	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.002	-0.009	6.542	-0.192	-0.192	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.022	0.030	9.712	-0.129	-0.129	0.000	0.000	0.000	0.000
301	A	311	PRO	0	0.011	-0.026	10.831	-0.069	-0.069	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.059	-0.030	8.479	-0.262	-0.262	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.036	0.021	9.671	0.357	0.357	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.000	0.018	5.122	0.129	0.129	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.021	-0.028	7.216	-0.363	-0.363	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.082	0.040	5.512	-0.311	-0.311	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.029	0.006	2.909	1.701	2.062	0.151	-0.121	-0.391	0.000
308	A	318	THR	0	-0.052	-0.032	5.012	1.114	1.173	-0.001	-0.004	-0.054	0.000
309	A	319	PHE	0	-0.012	-0.010	8.175	0.876	0.876	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.045	-0.022	5.739	0.394	0.394	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.861	0.930	5.922	3.465	3.465	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.878	0.969	9.525	1.401	1.401	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.029	-0.009	11.865	0.341	0.341	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.081	0.043	11.543	-0.260	-0.260	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.015	-0.027	10.324	0.007	0.007	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.865	-0.909	12.128	-0.954	-0.954	0.000	0.000	0.000	0.000
317	A	327	PHE	0	0.005	0.007	9.284	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.758	-0.875	14.021	-0.690	-0.690	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.887	0.896	13.819	0.991	0.991	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.883	0.980	17.362	0.557	0.557	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.095	-0.080	20.553	0.112	0.112	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.009	0.013	16.923	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.897	0.952	17.565	0.742	0.742	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.054	0.020	11.856	-0.086	-0.086	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.031	-0.018	15.844	0.144	0.144	0.000	0.000	0.000	0.000
326	A	336	PHE	0	0.016	0.007	12.351	-0.156	-0.156	0.000	0.000	0.000	0.000
327	A	337	ALA	0	-0.006	-0.002	15.766	0.164	0.164	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.023	-0.007	15.794	-0.137	-0.137	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.014	-0.020	13.052	0.080	0.080	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.061	-0.028	15.159	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:400:22X )