FMO DATABASE

FMODB ID: 2K9ZR

Calculation Name: 4GJA-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0M3

PDB ID: 4GJA

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	-5249845.801712
FMO2-HF: Nuclear repulsion	5118728.068134
FMO2-HF: Total energy	-131117.733578
FMO2-MP2: Total energy	-131496.579935

3D Structure

Snapshot

Ligand structure

0M3

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.
-156.358	-128.662	105.674	-40.287	-93.089	0.031

Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0M3 )

Summations of interaction energy for fragment #331(A:1001:0M3 )

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.
-156.358	-128.662	105.674	-40.287	-93.089	-0.031

Interaction energy analysis for fragmet #331(A:1001:0M3 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.021

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	0.735	0.854	19.269	0.792	0.792	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.058	0.023	17.793	-0.038	-0.038	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.020	0.018	12.985	0.100	0.100	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.005	0.004	15.100	-0.137	-0.137	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.048	-0.021	10.137	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.016	-0.007	11.618	0.249	0.249	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.043	-0.016	10.518	-0.608	-0.608	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.036	0.018	5.606	0.526	0.526	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.022	0.003	7.241	-0.501	-0.501	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.813	-0.905	9.239	-2.171	-2.171	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.104	-0.049	4.584	-0.679	-0.555	-0.001	-0.006	-0.117	0.000
12	A	13	GLN	0	-0.007	0.007	2.461	-3.280	-1.646	1.693	-0.865	-2.462	-0.006
13	A	14	TYR	0	0.023	0.017	5.491	0.956	0.956	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.039	-0.042	7.165	-0.572	-0.572	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.063	0.029	9.141	0.265	0.265	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.982	-0.977	11.222	-0.885	-0.885	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.038	-0.020	11.317	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.006	0.005	14.345	0.057	0.057	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.020	-0.016	12.972	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.044	0.022	17.598	0.033	0.033	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.087	-0.025	21.049	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.028	-0.005	24.750	0.031	0.031	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.009	-0.008	20.499	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.024	0.023	18.463	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.009	-0.004	16.713	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.021	-0.010	11.872	0.060	0.060	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.871	0.925	10.928	0.813	0.813	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.019	-0.025	7.431	0.274	0.274	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.053	0.035	2.540	-1.563	-0.504	0.903	-0.328	-1.634	0.000
30	A	31	PHE	0	-0.014	-0.010	4.822	0.029	0.153	-0.001	-0.009	-0.115	0.000
31	A	32	ASP	-1	-0.711	-0.826	2.670	-9.331	-8.059	5.928	-2.236	-4.964	-0.020
32	A	33	THR	0	-0.014	-0.008	4.825	0.731	0.870	-0.001	-0.017	-0.122	0.000
33	A	34	GLY	0	0.024	0.011	1.992	2.731	1.931	3.395	-1.320	-1.275	-0.005
34	A	35	SER	0	-0.100	-0.079	2.690	3.828	3.411	1.440	1.183	-2.205	-0.009
35	A	36	SER	0	0.043	-0.005	4.481	-0.170	-0.033	0.001	-0.023	-0.115	0.000
36	A	37	ASN	0	-0.030	-0.021	7.284	0.315	0.315	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.028	0.028	6.697	-0.491	-0.491	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.019	-0.022	3.609	-0.095	0.516	0.005	-0.122	-0.494	0.001
39	A	40	VAL	0	0.036	0.033	7.822	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.035	0.018	9.871	0.088	0.088	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.003	-0.014	12.029	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.018	-0.039	15.404	0.031	0.031	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.894	0.950	18.365	0.078	0.078	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.075	-0.012	9.885	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.005	0.005	16.549	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.914	0.943	16.136	0.082	0.082	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.008	-0.003	17.206	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.062	-0.050	11.815	0.046	0.046	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.000	-0.014	11.193	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.082	0.033	8.002	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.047	-0.024	12.885	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.056	-0.032	11.413	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.002	0.007	7.008	0.100	0.100	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.778	0.879	11.806	0.721	0.721	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.053	-0.027	13.517	0.039	0.039	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.014	-0.008	15.374	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.803	-0.878	17.042	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.012	-0.013	20.366	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.082	-0.051	22.066	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.915	-0.943	23.335	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.070	-0.066	22.030	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.030	-0.015	24.245	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.041	-0.034	22.861	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.039	-0.016	18.962	0.011	0.011	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.816	0.894	21.808	0.215	0.215	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.040	0.056	19.313	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.826	0.882	19.163	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.016	0.022	21.206	0.027	0.027	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.038	-0.033	17.847	0.008	0.008	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.876	-0.924	16.742	0.201	0.201	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.049	-0.032	10.960	0.024	0.024	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.044	-0.027	8.809	0.020	0.020	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.037	-0.006	6.222	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.954	0.969	3.394	-0.506	0.026	0.010	-0.058	-0.485	0.000
75	A	77	TYR	0	0.028	0.013	2.130	-15.742	-8.440	11.505	-4.536	-14.271	0.007
76	A	78	SER	0	-0.022	-0.020	1.797	-23.409	-24.848	23.261	-8.513	-13.308	0.057
77	A	79	THR	0	0.016	0.007	2.412	-11.028	-6.769	2.363	-0.761	-5.862	0.012
78	A	80	GLY	0	0.037	0.013	4.511	-3.606	-3.293	0.000	-0.021	-0.292	0.000
79	A	81	THR	0	-0.096	-0.053	5.134	-0.165	-0.021	-0.001	-0.004	-0.139	0.000
80	A	82	VAL	0	0.023	0.029	5.469	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.044	-0.044	7.760	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.073	0.045	11.247	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.033	0.016	13.802	0.025	0.025	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.041	-0.013	13.461	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.036	-0.033	15.775	0.052	0.052	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.016	-0.007	16.610	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.709	-0.796	18.316	-0.253	-0.253	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.009	0.000	19.216	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.001	0.002	13.886	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.039	-0.022	17.880	0.028	0.028	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.040	0.008	13.520	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.070	0.039	16.414	0.036	0.036	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.028	0.003	18.239	0.048	0.048	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.014	-0.001	19.007	0.073	0.073	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.011	0.008	19.533	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.006	0.014	16.873	0.040	0.040	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.021	0.002	19.406	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.019	-0.017	13.712	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.020	-0.007	15.517	0.045	0.045	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.015	-0.008	11.641	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.016	0.000	10.823	0.108	0.108	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.713	-0.824	11.327	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.024	-0.006	8.297	0.056	0.056	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.035	0.002	11.687	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.874	-0.899	12.236	0.411	0.411	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.028	0.013	7.054	0.197	0.197	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.011	0.005	7.627	-0.170	-0.170	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.028	0.003	7.157	0.051	0.051	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.020	0.014	6.539	-0.206	-0.206	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.024	-0.006	2.848	-1.328	-0.151	0.191	-0.406	-0.962	0.004
111	A	113	PHE	0	0.050	-0.003	3.017	-4.220	-1.496	0.189	-0.861	-2.052	-0.004
112	A	114	MET	0	-0.031	-0.001	4.028	-0.272	-0.142	-0.001	0.001	-0.131	0.000
113	A	115	LEU	0	-0.054	-0.015	2.419	-0.699	0.075	0.501	-0.263	-1.011	0.000
114	A	116	ALA	0	-0.006	0.020	2.903	-3.187	-1.427	0.487	-0.625	-1.622	0.000
115	A	117	GLU	-1	-0.748	-0.836	3.690	-0.988	-0.833	0.022	-0.017	-0.159	0.000
116	A	118	PHE	0	-0.074	-0.031	2.727	-5.238	-1.718	2.916	-1.213	-5.223	0.015
117	A	119	ASP	-1	-0.732	-0.857	7.132	-0.253	-0.253	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.008	-0.006	6.822	0.378	0.378	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.060	-0.016	2.160	-0.936	-1.067	3.845	-0.744	-2.971	0.004
120	A	122	VAL	0	0.008	-0.007	5.089	0.617	0.683	-0.001	-0.009	-0.057	0.000
121	A	123	GLY	0	0.015	0.012	6.578	-0.685	-0.685	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.047	-0.033	7.378	0.700	0.700	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.009	0.025	8.049	0.257	0.257	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.002	-0.002	8.764	0.128	0.128	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.016	0.016	11.264	0.130	0.130	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.833	-0.923	13.203	0.475	0.475	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.042	-0.007	4.838	-1.282	-1.282	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.006	0.017	9.356	0.106	0.106	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.010	0.002	7.154	0.183	0.183	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.016	-0.001	10.891	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.779	0.897	12.167	-0.973	-0.973	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.010	0.013	12.025	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.033	0.013	13.859	0.021	0.021	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.024	0.034	11.640	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.053	0.028	11.839	0.067	0.067	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.030	0.010	13.535	0.058	0.058	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.752	-0.860	14.325	-0.182	-0.182	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.003	-0.015	16.443	0.145	0.145	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.004	-0.005	15.859	0.034	0.034	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.022	-0.009	17.658	0.037	0.037	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.095	-0.053	20.993	0.063	0.063	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.047	-0.036	22.359	0.028	0.028	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.005	0.006	24.116	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.063	-0.019	21.935	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.040	-0.018	19.439	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.791	0.897	23.466	0.464	0.464	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.805	-0.892	23.263	-0.358	-0.358	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.843	-0.928	19.141	-0.355	-0.355	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.008	-0.016	17.895	0.031	0.031	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.020	-0.013	10.918	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.009	-0.011	15.142	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.009	-0.010	8.763	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.059	-0.046	14.077	0.072	0.072	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.018	-0.029	6.895	0.307	0.307	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.043	0.050	13.628	0.191	0.191	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.805	0.856	13.828	1.103	1.103	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.811	-0.910	12.196	-1.648	-1.648	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.058	-0.034	14.525	0.175	0.175	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.856	-0.918	14.984	-0.839	-0.839	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.075	-0.040	16.788	0.071	0.071	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.052	-0.024	19.735	0.067	0.067	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.094	-0.042	20.009	0.036	0.036	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.006	-0.007	19.333	0.044	0.044	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.007	0.000	17.888	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.060	0.031	14.708	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.058	0.003	13.594	-0.272	-0.272	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.086	-0.059	14.658	0.173	0.173	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.017	0.031	10.058	-0.161	-0.161	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.036	-0.024	14.504	0.201	0.201	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.034	0.015	13.665	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.041	0.009	17.538	0.086	0.086	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.025	-0.030	20.124	0.087	0.087	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.018	-0.002	19.813	-0.148	-0.148	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.799	-0.882	21.119	-0.800	-0.800	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.001	-0.009	22.863	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.041	-0.015	24.294	0.045	0.045	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.038	-0.035	19.790	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.024	0.001	20.842	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.856	-0.906	22.454	-0.536	-0.536	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.023	0.003	24.143	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.041	-0.024	26.009	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.025	-0.002	18.327	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.050	-0.011	21.418	0.095	0.095	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.031	-0.028	19.335	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.031	-0.014	16.800	0.074	0.074	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.032	-0.024	17.289	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.042	-0.015	12.329	0.018	0.018	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.048	-0.011	12.852	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.816	0.901	7.978	-4.458	-4.458	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.030	0.011	12.306	0.060	0.060	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.022	-0.023	11.485	0.280	0.280	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.004	-0.018	6.221	0.453	0.453	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.007	0.003	7.581	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.018	-0.014	7.707	-0.531	-0.531	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.011	0.005	10.401	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.044	-0.043	13.435	0.173	0.173	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.013	0.013	12.791	-0.306	-0.306	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.859	0.910	16.216	-0.118	-0.118	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.043	0.031	18.563	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.010	-0.002	15.696	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.030	-0.025	19.134	0.038	0.038	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.043	0.017	21.439	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.009	0.015	23.818	0.044	0.044	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.055	-0.024	27.175	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.052	-0.025	26.497	0.038	0.038	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.016	-0.013	22.985	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.039	-0.012	20.928	0.019	0.019	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.007	-0.011	16.266	0.057	0.057	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.071	-0.002	13.273	0.070	0.070	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.782	-0.895	17.496	0.448	0.448	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.915	-0.958	16.108	1.055	1.055	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.020	0.000	18.257	0.032	0.032	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.009	-0.006	10.215	-0.138	-0.138	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.029	0.015	9.790	0.183	0.183	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.024	-0.011	3.728	-0.530	0.383	0.050	-0.204	-0.760	0.001
216	A	219	VAL	0	0.012	-0.001	7.714	-0.903	-0.903	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.790	-0.884	1.860	-34.314	-41.104	19.842	-6.427	-6.624	-0.066
218	A	221	THR	0	0.012	-0.022	4.650	-1.537	-1.375	-0.001	-0.013	-0.149	0.000
219	A	222	GLY	0	0.047	0.047	2.546	0.992	2.284	0.610	-0.581	-1.320	0.000
220	A	223	ALA	0	-0.039	0.000	1.922	-23.765	-22.213	11.153	-5.326	-7.381	-0.068
221	A	224	SER	0	-0.020	-0.036	3.508	2.436	3.466	0.019	-0.240	-0.809	-0.002
222	A	225	TYR	0	-0.030	-0.023	5.626	1.394	1.394	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.015	0.019	7.573	-0.547	-0.547	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.030	-0.024	6.728	0.561	0.561	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.097	0.036	8.979	0.293	0.293	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.063	0.036	8.816	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.018	-0.030	9.173	-0.337	-0.337	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.032	-0.035	11.233	-0.162	-0.162	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.042	-0.028	12.924	-0.155	-0.155	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.038	-0.010	11.178	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.907	-0.933	14.354	0.409	0.409	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.869	0.936	17.056	-0.495	-0.495	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.017	0.007	15.516	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.045	-0.027	14.990	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.957	-0.975	19.499	0.163	0.163	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.023	-0.008	21.753	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.003	0.001	18.845	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.010	0.004	22.831	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.025	0.004	19.311	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.817	0.891	20.146	0.093	0.093	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.866	0.925	13.689	-0.360	-0.360	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.782	0.876	13.367	0.536	0.536	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.003	0.004	14.898	0.049	0.049	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.001	-0.007	10.622	0.116	0.116	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.723	-0.816	11.027	-0.399	-0.399	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.051	0.013	12.445	0.082	0.082	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.029	-0.008	14.999	-0.146	-0.146	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.035	0.035	17.988	0.087	0.087	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.817	0.880	21.007	0.153	0.153	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.034	0.020	17.564	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.000	-0.012	22.844	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.787	-0.866	24.607	-0.206	-0.206	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.042	0.025	21.642	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.035	0.004	22.458	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.060	-0.020	24.162	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.026	0.006	20.644	0.044	0.044	0.000	0.000	0.000	0.000
257	A	260	PRO	0	-0.004	0.004	23.997	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.827	-0.930	22.876	-0.551	-0.551	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.034	-0.008	18.104	0.088	0.088	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.031	0.001	19.846	-0.145	-0.145	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.047	0.015	14.476	0.056	0.056	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.003	0.021	18.185	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.036	0.019	14.476	0.128	0.128	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.040	0.010	18.630	-0.082	-0.082	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.031	-0.022	20.837	0.071	0.071	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.804	0.924	21.080	0.561	0.561	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.727	-0.879	21.567	-0.176	-0.176	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.061	-0.036	18.013	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.001	-0.009	19.153	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.075	-0.024	15.644	-0.109	-0.109	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.055	0.008	20.104	0.090	0.090	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.011	-0.015	19.954	-0.115	-0.115	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.003	-0.015	19.236	-0.080	-0.080	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.773	-0.842	17.186	-1.124	-1.124	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.042	-0.043	14.645	-0.271	-0.271	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.032	-0.001	15.016	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.026	0.017	9.363	0.023	0.023	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.005	-0.021	14.919	0.117	0.117	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.771	-0.876	15.550	-0.585	-0.585	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.047	-0.043	17.904	0.086	0.086	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.090	0.043	21.768	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.005	0.009	24.445	0.047	0.047	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.031	0.009	25.334	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.887	0.931	26.932	0.184	0.184	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.839	0.901	18.020	0.553	0.553	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.008	0.003	19.099	0.008	0.008	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.027	0.001	11.767	0.098	0.098	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.005	0.009	14.709	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.005	0.012	10.852	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.009	0.001	11.167	-0.363	-0.363	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.048	-0.034	8.465	0.216	0.216	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.015	0.008	9.692	0.069	0.069	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.006	-0.008	2.772	-1.418	-0.318	1.303	-0.389	-2.014	-0.003
294	A	298	ASP	-1	-0.825	-0.884	5.865	2.208	2.208	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.021	0.001	2.351	-2.738	-0.202	2.709	-1.190	-4.055	0.012
296	A	300	PRO	0	0.027	0.018	2.695	-3.614	-1.637	2.576	-0.890	-3.662	0.006
297	A	301	PRO	0	0.009	0.019	5.051	2.748	2.990	-0.001	-0.006	-0.236	0.000
298	A	302	PRO	0	-0.010	-0.015	5.824	-0.149	-0.149	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.012	-0.006	1.823	-13.421	-15.177	8.767	-3.235	-3.777	0.033
300	A	304	GLY	0	0.015	0.017	4.752	-2.752	-2.626	-0.001	-0.010	-0.115	0.000
301	A	305	PRO	0	-0.027	-0.034	6.886	-0.659	-0.659	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.047	-0.034	5.588	-0.343	-0.343	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.051	0.038	7.297	0.329	0.329	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.017	0.001	5.002	0.780	0.923	-0.001	-0.003	-0.139	0.000
305	A	309	LEU	0	-0.023	-0.015	7.157	-0.324	-0.324	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.082	0.045	7.040	-0.372	-0.372	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.007	-0.018	7.501	1.365	1.365	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.064	-0.054	9.453	0.505	0.505	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.012	-0.004	11.450	0.499	0.499	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.011	-0.003	8.389	0.254	0.254	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.869	0.945	9.781	3.116	3.116	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.819	0.910	15.088	1.162	1.162	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.034	-0.016	15.500	0.266	0.266	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.095	0.056	15.074	-0.182	-0.182	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.039	-0.024	11.871	0.126	0.126	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.774	-0.851	14.887	-0.700	-0.700	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.005	-0.008	9.663	0.069	0.069	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.755	-0.844	14.687	-0.250	-0.250	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.811	0.879	13.241	0.206	0.206	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.901	0.943	16.836	0.227	0.227	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.067	-0.057	20.271	0.113	0.113	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.019	0.004	16.844	0.127	0.127	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.764	0.874	16.915	0.475	0.475	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.047	0.032	11.135	-0.079	-0.079	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.007	-0.016	15.413	0.170	0.170	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.020	0.016	12.734	-0.146	-0.146	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.000	0.014	17.927	0.146	0.146	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.016	0.003	20.425	0.021	0.021	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.003	-0.004	18.055	0.002	0.002	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.054	0.059	20.152	-0.430	-0.430	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0M3 )