FMO DATABASE

FMODB ID: P9MJ2

Calculation Name: 3KM4-B-Xray39

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: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

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	22X=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5238229.993426
FMO2-HF: Nuclear repulsion	5106952.540253
FMO2-HF: Total energy	-131277.453173
FMO2-MP2: Total energy	-131656.67992

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.
-400.187	-375.329	139.234	-59.357	-104.744	0.346

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

Summations of interaction energy for fragment #331(B: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.
-400.187	-375.329	139.234	-59.357	-104.744	-0.346

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.654 / q_NPA : 0.805

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	B	8	SER	1	0.798	0.895	18.134	14.936	14.936	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.017	0.025	14.977	-0.422	-0.422	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.013	0.018	11.665	0.634	0.634	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.031	0.016	11.583	-0.799	-0.799	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.049	-0.023	5.702	-0.481	-0.481	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.033	-0.025	8.461	0.980	0.980	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.018	0.002	6.827	-0.876	-0.876	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.038	0.000	5.344	0.523	0.523	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.042	0.011	7.076	-1.904	-1.904	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.740	-0.831	6.772	-20.532	-20.532	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.058	-0.025	3.626	-4.070	-3.479	0.003	-0.099	-0.494	0.000
12	B	19	GLN	0	0.012	0.047	2.266	-19.353	-13.694	7.694	-5.314	-8.040	-0.005
13	B	20	TYR	0	-0.036	-0.044	1.675	-7.608	-19.837	22.010	-4.739	-5.041	0.042
14	B	21	TYR	0	-0.005	-0.008	3.495	-1.688	-0.720	0.069	-0.236	-0.801	0.001
15	B	22	GLY	0	0.049	0.023	5.784	0.787	0.784	-0.001	-0.001	0.004	0.000
16	B	23	GLU	-1	-0.970	-0.980	9.430	-14.896	-14.896	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.029	-0.010	11.320	-0.247	-0.247	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.004	-0.001	14.356	0.395	0.395	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.019	-0.003	12.900	-0.165	-0.165	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.013	0.016	17.375	0.323	0.323	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.097	-0.072	20.929	0.047	0.047	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.037	-0.007	24.234	0.266	0.266	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.005	-0.001	20.499	-0.204	-0.204	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.013	0.020	17.700	-0.084	-0.084	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.022	-0.010	15.996	-0.627	-0.627	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.021	0.011	10.632	0.166	0.166	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.958	1.001	8.702	15.892	15.892	0.000	0.000	0.000	0.000
28	B	35	VAL	0	0.006	-0.005	6.737	-0.598	-0.598	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.040	0.034	2.045	-1.723	-0.697	4.927	-1.497	-4.455	0.007
30	B	37	PHE	0	0.014	-0.003	4.921	-2.078	-1.854	-0.001	-0.013	-0.209	0.000
31	B	38	ASP	-1	-0.701	-0.802	1.817	-137.363	-135.554	14.023	-7.911	-7.922	-0.098
32	B	39	THR	0	-0.020	-0.014	4.580	-0.664	-0.412	-0.001	-0.013	-0.238	0.000
33	B	40	GLY	0	0.016	0.014	2.302	9.625	9.894	1.454	-0.720	-1.004	-0.003
34	B	41	SER	0	-0.119	-0.099	2.537	7.222	8.422	1.676	-0.689	-2.187	-0.020
35	B	42	SER	0	0.040	0.002	4.081	1.664	1.758	0.002	-0.033	-0.063	0.000
36	B	43	ASN	0	0.001	0.022	7.722	2.738	2.738	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.063	0.036	7.500	-2.653	-2.653	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.057	-0.036	2.984	1.904	2.716	0.068	-0.132	-0.749	0.001
39	B	46	VAL	0	0.019	0.026	7.745	-1.381	-1.381	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.071	0.034	8.872	0.360	0.360	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.035	-0.035	11.283	0.683	0.683	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.011	0.000	14.721	0.239	0.239	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.915	0.945	17.274	12.081	12.081	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.094	-0.032	9.447	-0.261	-0.261	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.040	0.027	15.841	0.436	0.436	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.989	0.980	16.138	10.753	10.753	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.032	0.000	15.903	0.085	0.085	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.013	0.001	11.882	-0.258	-0.258	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.031	0.000	11.252	0.052	0.052	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.046	0.006	7.796	0.049	0.049	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.063	-0.017	12.609	0.519	0.519	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.037	-0.036	10.306	0.471	0.471	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.008	0.021	6.268	0.350	0.350	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.821	0.904	11.206	14.685	14.685	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.063	-0.030	12.758	-0.595	-0.595	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.020	-0.008	14.601	0.399	0.399	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.823	-0.910	16.214	-11.014	-11.014	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.002	-0.014	19.880	0.214	0.214	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.147	-0.071	21.172	0.352	0.352	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.886	-0.933	22.655	-10.177	-10.177	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.078	-0.045	21.967	0.133	0.133	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.028	-0.024	24.093	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.031	0.019	23.047	0.322	0.322	0.000	0.000	0.000	0.000
64	B	72	TYR	0	-0.023	0.017	19.917	-0.080	-0.080	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.940	0.974	22.512	11.564	11.564	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.003	0.006	22.052	-0.484	-0.484	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.811	0.920	19.988	12.804	12.804	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.016	-0.008	19.717	0.384	0.384	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.042	-0.043	18.277	0.312	0.312	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.878	-0.923	15.839	-15.323	-15.323	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.035	-0.030	10.656	-0.335	-0.335	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.044	0.022	10.729	0.161	0.161	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.064	-0.024	6.451	-0.948	-0.948	0.000	0.000	0.000	0.000
74	B	82	ARG	1	0.984	0.989	7.030	21.420	21.420	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.005	-0.003	2.550	-8.894	-5.831	4.441	-1.322	-6.183	-0.009
76	B	84	SER	0	0.001	-0.061	2.803	-1.494	1.452	0.592	-1.246	-2.292	0.013
77	B	85	THR	0	-0.024	-0.007	2.205	-1.943	0.080	2.045	-0.865	-3.204	0.002
78	B	86	GLY	0	-0.014	0.000	4.809	1.984	2.130	-0.001	-0.016	-0.129	0.000
79	B	87	THR	0	-0.022	-0.011	5.349	-2.852	-2.852	0.000	0.000	0.000	0.000
80	B	88	VAL	0	-0.002	0.016	5.628	0.855	0.855	0.000	0.000	0.000	0.000
81	B	89	SER	0	0.080	0.037	8.041	-0.931	-0.931	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.012	0.011	11.413	0.121	0.121	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.052	-0.005	13.304	0.377	0.377	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.015	-0.002	13.906	-0.432	-0.432	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.024	-0.052	16.152	1.165	1.165	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.022	-0.019	17.281	-0.343	-0.343	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.676	-0.822	18.775	-12.001	-12.001	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.010	-0.005	19.556	-0.549	-0.549	0.000	0.000	0.000	0.000
89	B	97	ILE	0	-0.007	-0.018	13.971	-0.182	-0.182	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.013	-0.007	17.730	0.464	0.464	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.027	0.010	13.817	-0.759	-0.759	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.052	0.025	16.288	0.207	0.207	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.039	-0.030	17.667	0.421	0.421	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.012	0.007	19.384	0.480	0.480	0.000	0.000	0.000	0.000
95	B	103	THR	0	0.014	0.006	20.241	-0.284	-0.284	0.000	0.000	0.000	0.000
96	B	104	VAL	0	-0.002	0.005	17.609	0.345	0.345	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.007	0.010	19.660	-0.183	-0.183	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.009	0.012	14.555	0.134	0.134	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.062	-0.028	16.694	0.972	0.972	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.005	-0.003	12.230	-1.322	-1.322	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.006	-0.013	11.038	1.175	1.175	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.729	-0.802	11.222	-14.303	-14.303	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.041	-0.013	7.631	0.560	0.560	0.000	0.000	0.000	0.000
104	B	112	THR	0	0.012	-0.043	11.043	0.569	0.569	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.968	-0.993	11.496	-15.237	-15.237	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.018	0.008	6.440	-0.837	-0.837	0.000	0.000	0.000	0.000
107	B	115	PRO	0	0.011	0.004	7.611	0.762	0.762	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.037	0.011	7.124	-0.624	-0.624	0.000	0.000	0.000	0.000
109	B	117	LEU	0	0.001	0.036	6.233	-0.972	-0.972	0.000	0.000	0.000	0.000
110	B	118	PRO	0	-0.003	-0.031	2.870	-1.171	-0.539	3.557	-0.990	-3.199	0.007
111	B	119	PHE	0	0.073	0.016	2.321	-8.789	-5.307	4.713	-1.921	-6.276	-0.018
112	B	120	MET	0	-0.030	-0.003	4.113	-0.345	-0.207	0.003	0.045	-0.187	0.000
113	B	121	LEU	0	-0.046	-0.020	2.531	-0.396	0.955	1.433	-0.673	-2.113	0.001
114	B	122	ALA	0	-0.034	0.007	2.461	-7.913	-4.455	2.474	-1.978	-3.954	-0.022
115	B	123	GLU	-1	-0.899	-0.961	3.341	-15.937	-15.803	0.120	0.263	-0.517	0.001
116	B	124	PHE	0	-0.075	-0.036	2.153	-4.728	-1.141	4.884	-1.559	-6.913	-0.008
117	B	125	ASP	-1	-0.768	-0.899	6.859	-17.411	-17.411	0.000	0.000	0.000	0.000
118	B	126	GLY	0	0.000	-0.012	5.601	0.416	0.416	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.060	-0.018	2.261	-2.649	-2.429	3.078	-0.585	-2.712	-0.003
120	B	128	VAL	0	0.005	-0.005	4.968	3.320	3.429	-0.001	-0.009	-0.099	0.000
121	B	129	GLY	0	-0.003	-0.005	6.670	-3.128	-3.128	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.057	-0.032	6.963	5.557	5.557	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.017	0.014	7.237	1.886	1.886	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.043	-0.018	8.113	3.701	3.701	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.026	0.018	10.354	-1.405	-1.405	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.891	-0.941	12.232	-19.914	-19.914	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.009	-0.002	5.653	3.053	3.053	0.000	0.000	0.000	0.000
128	B	136	ALA	0	-0.046	-0.009	8.567	-2.364	-2.364	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.004	-0.007	9.465	2.119	2.119	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.014	-0.027	11.989	0.660	0.660	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.893	0.937	14.838	15.121	15.121	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.011	0.011	14.236	0.831	0.831	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.032	0.010	14.342	-1.091	-1.091	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.046	0.038	11.393	0.197	0.197	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.061	0.019	12.146	1.218	1.218	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.007	-0.010	13.468	1.230	1.230	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.780	-0.881	15.176	-19.103	-19.103	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.044	-0.036	17.145	1.835	1.835	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.019	-0.013	16.649	0.921	0.921	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.007	0.004	17.112	0.718	0.718	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.079	-0.051	20.840	0.888	0.888	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.089	-0.046	22.910	0.603	0.603	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.008	0.009	24.980	0.529	0.529	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.036	-0.025	23.773	0.321	0.321	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.052	-0.012	19.270	0.075	0.075	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.928	0.973	23.232	12.703	12.703	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.897	-0.956	22.004	-12.188	-12.188	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.875	-0.923	19.868	-15.168	-15.168	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.044	-0.025	17.443	-0.781	-0.781	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.035	-0.019	10.383	0.558	0.558	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.011	0.005	12.460	-0.636	-0.636	0.000	0.000	0.000	0.000
152	B	160	PHE	0	0.014	0.004	5.613	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.014	0.012	9.528	-0.053	-0.053	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.042	-0.045	2.463	0.361	1.872	0.512	-0.649	-1.374	-0.005
155	B	163	ASN	0	0.066	0.039	7.691	0.385	0.385	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.754	0.854	8.754	15.016	15.016	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.943	-0.976	10.339	-15.707	-15.707	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.036	-0.045	11.834	1.188	1.188	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.864	-0.900	13.862	-14.203	-14.203	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.081	-0.046	15.435	0.559	0.559	0.000	0.000	0.000	0.000
161	B	169	SER	0	0.043	0.014	14.084	0.593	0.593	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.081	-0.036	15.701	-0.497	-0.497	0.000	0.000	0.000	0.000
163	B	171	SER	0	0.007	-0.001	16.819	0.506	0.506	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.033	-0.002	12.595	0.174	0.174	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.072	0.042	10.131	-0.224	-0.224	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.069	0.007	8.252	-1.338	-1.338	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.005	-0.004	9.311	1.312	1.312	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.042	0.045	9.176	-0.750	-0.750	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.034	-0.014	10.885	1.452	1.452	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.007	-0.023	13.562	-0.805	-0.805	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.032	-0.001	16.239	1.064	1.064	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.033	-0.030	17.613	0.981	0.981	0.000	0.000	0.000	0.000
173	B	181	SER	0	-0.023	-0.037	16.423	-1.491	-1.491	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.888	-0.951	16.109	-13.011	-13.011	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.006	0.001	17.428	-0.324	-0.324	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.078	-0.034	18.411	0.648	0.648	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.040	-0.027	14.418	0.006	0.006	0.000	0.000	0.000	0.000
178	B	186	TYR	0	0.025	0.032	15.581	-0.771	-0.771	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.934	-0.968	17.730	-11.757	-11.757	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.042	-0.021	21.020	-0.274	-0.274	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.042	-0.033	22.579	-0.243	-0.243	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.055	0.029	15.930	-0.218	-0.218	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.092	-0.008	20.123	0.618	0.618	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.038	-0.027	19.488	-0.330	-0.330	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.025	-0.014	17.052	0.887	0.887	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.018	-0.010	17.727	-0.706	-0.706	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.009	0.001	13.124	-0.562	-0.562	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.050	-0.024	14.394	1.375	1.375	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.926	0.972	13.191	22.485	22.485	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.018	0.019	14.596	-1.224	-1.224	0.000	0.000	0.000	0.000
191	B	199	GLY	0	0.015	-0.005	12.620	0.357	0.357	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.005	-0.021	7.880	-2.079	-2.079	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.021	0.026	7.929	3.846	3.846	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.072	-0.044	8.863	-1.837	-1.837	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.043	0.021	10.979	2.309	2.309	0.000	0.000	0.000	0.000
196	B	204	GLN	0	-0.047	-0.043	14.090	-0.284	-0.284	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.033	0.002	14.295	-0.201	-0.201	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.895	0.924	17.493	15.355	15.355	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.112	0.070	19.770	0.757	0.757	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.021	-0.013	16.502	-0.737	-0.737	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.007	-0.003	19.765	0.611	0.611	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.027	0.018	20.035	-0.657	-0.657	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.016	-0.002	22.498	0.623	0.623	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.052	-0.026	25.569	-0.227	-0.227	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.014	0.000	25.920	0.454	0.454	0.000	0.000	0.000	0.000
206	B	214	THR	0	-0.021	-0.007	23.604	-0.405	-0.405	0.000	0.000	0.000	0.000
207	B	215	LEU	0	0.010	0.025	19.993	0.328	0.328	0.000	0.000	0.000	0.000
208	B	216	LEU	0	-0.038	-0.036	17.083	-0.045	-0.045	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.138	-0.065	16.056	-0.376	-0.376	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.851	-0.928	20.364	-12.194	-12.194	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.935	-0.955	23.974	-11.840	-11.840	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.068	-0.026	20.621	0.025	0.025	0.000	0.000	0.000	0.000
213	B	222	LEU	0	0.000	0.001	12.714	0.216	0.216	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.062	0.036	11.026	-0.409	-0.409	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.019	-0.005	4.427	1.872	2.019	-0.001	-0.005	-0.141	0.000
216	B	225	VAL	0	-0.015	-0.005	7.789	-0.962	-0.962	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.749	-0.865	1.850	-134.790	-132.026	10.928	-7.487	-6.205	-0.102
218	B	227	THR	0	0.033	-0.005	4.632	-5.661	-5.298	0.000	-0.039	-0.324	0.000
219	B	228	GLY	0	0.064	0.047	2.310	2.921	4.941	4.220	-2.154	-4.085	-0.013
220	B	229	ALA	0	-0.047	-0.008	2.030	-32.242	-29.209	14.067	-5.902	-11.197	-0.084
221	B	230	SER	0	-0.011	-0.007	1.577	-7.712	-18.305	27.128	-8.931	-7.605	-0.043
222	B	231	TYR	0	-0.021	-0.011	3.797	6.687	7.778	0.012	-0.344	-0.759	-0.001
223	B	232	ILE	0	-0.032	0.008	6.198	-3.935	-3.935	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.007	-0.003	5.657	1.674	1.674	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.071	0.016	7.777	-0.050	-0.050	0.000	0.000	0.000	0.000
226	B	235	SER	0	-0.003	0.003	9.502	0.065	0.065	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.060	-0.015	11.261	0.406	0.406	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.015	0.016	12.500	0.243	0.243	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.050	-0.027	14.113	0.650	0.650	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.029	-0.013	10.355	0.488	0.488	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.964	-0.968	13.763	-13.835	-13.835	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.967	0.987	16.415	14.164	14.164	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.011	-0.015	14.138	0.479	0.479	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.030	-0.028	12.221	0.662	0.662	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.952	-0.959	17.182	-11.308	-11.308	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.027	-0.011	20.758	0.513	0.513	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.030	-0.013	16.655	0.295	0.295	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.022	0.001	20.638	0.244	0.244	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.035	-0.002	16.611	0.216	0.216	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.877	0.926	18.130	12.003	12.003	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.971	0.998	11.573	16.182	16.182	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.821	0.885	14.140	15.767	15.767	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.039	-0.023	11.931	-0.464	-0.464	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.034	0.003	8.663	-0.423	-0.423	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.759	-0.827	8.742	-18.259	-18.259	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.052	0.024	10.949	1.528	1.528	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.004	-0.003	13.434	-0.448	-0.448	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.095	0.057	16.365	0.469	0.469	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.960	0.969	19.767	10.171	10.171	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.034	-0.014	16.841	0.015	0.015	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.011	-0.013	21.981	-0.285	-0.285	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.955	-0.980	24.211	-10.342	-10.342	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.010	0.015	20.993	-0.087	-0.087	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.010	-0.015	21.752	-0.225	-0.225	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.023	-0.006	23.471	0.174	0.174	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.063	-0.010	19.471	0.136	0.136	0.000	0.000	0.000	0.000
257	B	266	PRO	0	0.005	0.008	22.132	0.098	0.098	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.839	-0.919	20.962	-13.620	-13.620	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.023	-0.010	16.249	0.190	0.190	0.000	0.000	0.000	0.000
260	B	269	SER	0	0.025	0.026	18.848	-0.508	-0.508	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.019	0.014	14.505	-0.287	-0.287	0.000	0.000	0.000	0.000
262	B	271	HIS	0	-0.015	-0.003	18.565	0.359	0.359	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.039	0.007	15.137	-0.535	-0.535	0.000	0.000	0.000	0.000
264	B	273	GLY	0	-0.014	-0.017	19.018	0.534	0.534	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.017	-0.024	21.232	0.476	0.476	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.901	0.974	22.440	13.846	13.846	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.854	-0.919	21.930	-14.174	-14.174	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.028	-0.051	16.520	0.023	0.023	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.002	-0.014	18.216	-0.536	-0.536	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.040	-0.010	12.538	-0.264	-0.264	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.035	0.009	16.991	0.537	0.537	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.038	0.005	17.187	-0.824	-0.824	0.000	0.000	0.000	0.000
273	B	282	ALA	0	0.001	0.000	17.160	-0.480	-0.480	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.771	-0.876	13.847	-16.753	-16.753	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.062	-0.055	12.513	-1.504	-1.504	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.038	-0.006	13.660	-0.747	-0.747	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.039	0.018	8.121	-0.095	-0.095	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.035	-0.027	14.290	0.595	0.595	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.874	-0.931	14.216	-15.742	-15.742	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.079	-0.038	18.017	0.828	0.828	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.095	0.036	20.913	-0.279	-0.279	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.047	-0.025	24.007	0.342	0.342	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.047	0.017	24.666	-0.264	-0.264	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.889	0.933	26.514	8.704	8.704	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.944	0.982	21.179	10.843	10.843	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.004	0.000	18.935	0.180	0.180	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.016	-0.010	10.725	0.412	0.412	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.010	0.001	13.155	0.071	0.071	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.013	0.020	9.181	-0.923	-0.923	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.019	-0.017	9.090	-2.054	-2.054	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.005	0.007	6.193	1.352	1.352	0.000	0.000	0.000	0.000
292	B	302	ALA	0	0.012	0.002	8.094	-1.098	-1.098	0.000	0.000	0.000	0.000
293	B	303	MET	0	0.000	0.040	2.804	-1.749	0.369	2.970	-1.464	-3.625	0.013
294	B	304	ASP	-1	-0.826	-0.885	6.315	-21.163	-21.163	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.029	-0.006	5.345	-0.548	-0.548	0.000	0.000	0.000	0.000
296	B	306	PRO	0	0.016	-0.004	7.336	1.901	1.901	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.023	0.043	9.472	-1.651	-1.651	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.005	-0.034	10.829	-0.145	-0.145	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.027	-0.011	6.695	1.808	1.808	0.000	0.000	0.000	0.000
300	B	310	GLY	0	0.028	0.016	9.752	-0.555	-0.555	0.000	0.000	0.000	0.000
301	B	311	PRO	0	0.013	-0.012	10.484	1.420	1.420	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.074	-0.028	8.244	1.144	1.144	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.038	0.013	9.847	-0.944	-0.944	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.010	0.002	5.235	-1.849	-1.849	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.014	-0.018	7.366	1.191	1.191	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.084	0.040	5.480	-2.686	-2.686	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.006	-0.023	2.891	5.968	6.341	0.138	-0.124	-0.387	0.000
308	B	318	THR	0	-0.094	-0.051	5.002	2.869	2.939	-0.001	-0.005	-0.065	0.000
309	B	319	PHE	0	-0.003	0.003	8.267	2.464	2.464	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.012	-0.006	5.584	1.892	1.892	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.863	0.929	5.864	26.983	26.983	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.833	0.942	9.694	17.414	17.414	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.039	-0.023	12.105	1.782	1.782	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.111	0.054	11.544	-1.788	-1.788	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.039	-0.029	10.503	0.202	0.202	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.866	-0.903	12.220	-16.992	-16.992	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.001	-0.002	9.171	-0.408	-0.408	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.756	-0.858	14.083	-15.214	-15.214	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.918	0.925	13.922	20.071	20.071	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.906	0.971	17.591	13.099	13.099	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.091	-0.086	20.707	1.203	1.203	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.009	0.023	17.180	-0.828	-0.828	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.877	0.934	17.102	15.266	15.266	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.049	0.027	11.402	-0.769	-0.769	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.022	-0.010	15.617	1.302	1.302	0.000	0.000	0.000	0.000
326	B	336	PHE	0	0.003	0.007	12.256	-1.292	-1.292	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.031	0.019	15.934	1.181	1.181	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.037	-0.017	15.884	-1.032	-1.032	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.011	-0.004	13.249	0.495	0.495	0.000	0.000	0.000	0.000
330	B	340	ARG	0	0.074	0.054	15.322	-1.446	-1.446	0.000	0.000	0.000	0.000

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