FMO DATABASE

FMODB ID: Q8Z9Y

Calculation Name: 4GJ6-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-{[(3s,4s)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-n-phenylaniline

ligand 3-letter code: 0LS

PDB ID: 4GJ6

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	-5203733.680536
FMO2-HF: Nuclear repulsion	5072950.203959
FMO2-HF: Total energy	-130783.476578
FMO2-MP2: Total energy	-131161.106617

3D Structure

Snapshot

Ligand structure

0LS

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.
-76.008	-48.420	56.585	-24.302	-59.875	0.089

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

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

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.
-76.008	-48.42	56.585	-24.302	-59.875	-0.089

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.056

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	0.780	0.867	19.449	0.937	0.937	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.059	0.042	18.686	-0.066	-0.066	0.000	0.000	0.000	0.000
3	A	4	VAL	0	-0.023	-0.002	13.093	0.083	0.083	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.017	0.002	15.178	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.055	-0.016	10.491	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.011	0.001	12.227	0.276	0.276	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.028	-0.002	11.431	-0.257	-0.257	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.013	0.002	8.906	0.225	0.225	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.026	-0.002	9.294	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.765	-0.869	9.889	0.171	0.171	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.094	-0.039	4.998	0.163	0.163	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.003	0.012	4.553	-1.668	-1.457	-0.001	-0.019	-0.192	0.000
13	A	14	TYR	0	0.026	0.020	6.791	0.620	0.620	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.057	-0.053	7.222	-0.793	-0.793	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.058	0.020	8.703	0.455	0.455	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.999	-0.983	10.767	-1.108	-1.108	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.046	-0.018	11.457	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.051	0.022	14.207	0.078	0.078	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.051	-0.030	12.936	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.042	0.022	17.475	0.053	0.053	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.102	-0.039	21.014	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.029	-0.008	24.538	0.035	0.035	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.006	-0.007	20.153	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.023	0.021	17.641	0.011	0.011	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.006	-0.010	16.069	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.002	0.003	10.741	0.035	0.035	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.827	0.914	9.600	0.867	0.867	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.013	-0.023	6.922	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.047	0.037	2.638	-0.933	0.089	0.322	-0.252	-1.091	0.000
30	A	31	PHE	0	-0.021	-0.010	4.973	-0.257	-0.148	-0.001	-0.004	-0.104	0.000
31	A	32	ASP	-1	-0.736	-0.839	1.788	-25.565	-32.423	17.986	-5.837	-5.291	-0.054
32	A	33	THR	0	-0.041	-0.025	4.597	0.339	0.505	-0.001	-0.020	-0.146	0.000
33	A	34	GLY	0	0.042	0.030	2.436	-0.484	1.490	1.420	-1.545	-1.849	0.009
34	A	35	SER	0	-0.074	-0.048	2.906	1.093	3.432	0.847	-0.458	-2.728	-0.009
35	A	36	SER	0	0.012	-0.022	4.484	-0.339	-0.196	0.000	-0.017	-0.126	0.000
36	A	37	ASN	0	-0.013	-0.009	7.522	0.459	0.459	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.025	0.024	8.503	-0.496	-0.496	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.031	-0.023	3.837	-0.102	0.251	0.002	-0.066	-0.289	0.000
39	A	40	VAL	0	0.036	0.025	7.976	-0.391	-0.391	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.016	0.014	8.791	0.182	0.182	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.024	-0.034	11.301	0.011	0.011	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.019	-0.008	15.024	0.033	0.033	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.891	0.946	18.114	0.373	0.373	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.086	-0.028	11.664	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.019	0.026	16.175	0.042	0.042	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.956	0.970	16.793	0.044	0.044	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.047	-0.031	17.721	0.022	0.022	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.023	-0.022	8.611	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.008	-0.018	12.767	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.050	0.014	9.604	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.017	0.007	13.679	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.029	-0.015	12.650	0.028	0.028	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.034	-0.004	8.345	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.805	0.875	11.479	0.904	0.904	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.033	-0.020	12.384	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.014	-0.004	14.503	0.014	0.014	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.781	-0.860	16.171	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.022	-0.018	19.817	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.130	-0.094	21.665	0.019	0.019	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.907	-0.930	22.600	-0.348	-0.348	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.037	-0.057	22.026	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.029	-0.007	24.242	0.011	0.011	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.049	-0.045	23.100	0.025	0.025	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.042	-0.019	19.278	0.025	0.025	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.795	0.882	22.681	0.464	0.464	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.021	0.043	20.714	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.843	0.889	21.003	0.389	0.389	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.001	0.023	22.149	0.025	0.025	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.027	-0.023	19.622	0.035	0.035	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.816	-0.876	15.453	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.005	0.007	11.897	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.004	-0.020	12.808	0.058	0.058	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.004	0.018	6.929	0.113	0.113	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.871	0.912	6.734	-0.316	-0.316	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.086	0.056	2.380	-4.792	-0.989	3.280	-1.413	-5.670	0.010
76	A	78	SER	0	-0.005	-0.011	4.342	-0.504	-0.167	-0.001	-0.017	-0.320	0.000
77	A	79	THR	0	-0.037	-0.035	6.233	0.015	0.015	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.004	0.000	8.157	-0.209	-0.209	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.045	-0.031	8.379	0.133	0.133	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.009	0.017	5.904	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.045	-0.045	9.106	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.066	0.023	12.747	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.060	-0.013	14.592	0.073	0.073	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.021	-0.005	15.283	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.042	-0.054	17.334	0.106	0.106	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.001	-0.001	18.158	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.675	-0.790	18.964	-0.555	-0.555	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.011	-0.005	19.935	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.004	0.002	14.322	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.049	-0.022	17.292	0.031	0.031	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.060	0.014	14.049	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.047	0.030	16.464	0.058	0.058	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.017	-0.002	18.410	0.064	0.064	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.004	0.009	19.307	0.072	0.072	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	-0.001	19.963	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.003	0.020	17.670	0.050	0.050	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.011	-0.004	20.111	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.022	-0.013	15.104	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.037	-0.015	17.474	0.081	0.081	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.010	-0.008	13.068	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.035	-0.005	12.231	0.159	0.159	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.694	-0.786	11.959	-0.638	-0.638	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.027	-0.011	8.973	0.111	0.111	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.015	-0.012	11.997	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.878	-0.923	12.398	0.118	0.118	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.003	-0.002	7.134	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.015	0.039	6.369	0.013	0.013	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.012	-0.003	8.061	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.014	0.021	7.237	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.066	0.027	2.438	-1.460	-0.426	1.751	-0.593	-2.193	0.005
111	A	113	PHE	0	0.068	0.020	2.706	-2.374	-0.852	1.430	-0.656	-2.296	-0.008
112	A	114	MET	0	-0.029	-0.001	5.824	-0.185	-0.185	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.047	-0.017	8.055	0.028	0.028	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.004	0.014	5.531	0.020	0.020	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.798	-0.866	7.622	-0.728	-0.728	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.030	-0.016	2.258	-1.860	-1.182	2.712	-0.685	-2.705	0.001
117	A	119	ASP	-1	-0.733	-0.851	6.714	-1.068	-1.068	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.020	-0.005	5.551	0.281	0.281	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.062	-0.015	2.625	-2.192	-1.129	0.957	-0.397	-1.623	0.001
120	A	122	VAL	0	0.017	0.001	5.245	1.085	1.138	-0.001	-0.004	-0.048	0.000
121	A	123	GLY	0	0.023	0.016	6.264	-0.752	-0.752	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.054	-0.034	6.664	1.025	1.025	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.022	0.029	7.378	0.396	0.396	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.003	0.015	8.648	0.282	0.282	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.010	0.002	9.902	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.883	-0.954	10.265	-0.730	-0.730	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.024	0.004	3.307	-0.132	0.481	0.013	-0.178	-0.448	-0.001
128	A	130	ALA	0	-0.014	0.016	7.704	0.020	0.020	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.015	0.003	7.283	0.188	0.188	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.015	-0.001	11.220	-0.130	-0.130	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.875	0.938	13.478	0.368	0.368	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.018	-0.001	13.180	0.019	0.019	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.039	0.013	14.038	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.033	0.039	11.317	0.008	0.008	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.054	0.024	12.176	0.142	0.142	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.031	0.007	13.168	0.135	0.135	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.768	-0.849	14.485	-1.102	-1.102	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.011	-0.014	16.963	0.211	0.211	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.001	0.008	16.034	0.076	0.076	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.001	-0.008	17.479	0.084	0.084	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.100	-0.059	20.678	0.099	0.099	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.076	-0.048	22.695	0.025	0.025	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.001	0.008	23.780	0.040	0.040	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.053	-0.013	22.736	0.033	0.033	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.045	-0.033	18.989	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.801	0.889	23.078	0.677	0.677	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.776	-0.882	21.995	-0.607	-0.607	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.843	-0.895	19.372	-0.761	-0.761	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.012	-0.019	17.205	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.010	-0.016	10.426	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.011	-0.009	14.808	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.018	-0.010	9.043	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.048	-0.042	13.891	0.129	0.129	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.031	-0.037	7.539	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.050	0.040	13.966	0.200	0.200	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.782	0.848	13.822	0.312	0.312	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.896	-0.948	13.317	-0.174	-0.174	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.043	-0.039	15.217	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.940	-0.944	18.548	-0.149	-0.149	0.000	0.000	0.000	0.000
160	A	162	ASN	0	0.007	-0.010	20.413	0.032	0.032	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.010	-0.007	21.584	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.022	-0.009	22.420	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.037	-0.019	20.347	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.000	0.012	18.102	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.060	0.032	15.406	0.029	0.029	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.064	0.002	13.941	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.072	-0.050	14.927	0.112	0.112	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.007	0.023	10.390	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.021	-0.003	14.960	0.123	0.123	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.013	0.004	14.749	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.023	0.004	18.222	0.104	0.104	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.035	-0.025	20.126	0.104	0.104	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.017	-0.003	19.794	-0.134	-0.134	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.788	-0.894	21.119	-0.597	-0.597	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.004	0.000	22.986	0.006	0.006	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.056	-0.028	25.070	0.070	0.070	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.026	-0.011	20.320	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.044	-0.004	20.862	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.886	-0.940	22.526	-0.236	-0.236	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.002	0.002	24.677	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.046	-0.041	26.041	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.023	0.018	18.772	0.019	0.019	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.009	0.022	20.548	0.028	0.028	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.024	-0.042	19.220	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.049	-0.017	15.942	0.085	0.085	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.029	-0.019	16.313	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.031	-0.012	10.650	0.033	0.033	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.068	-0.025	11.390	0.084	0.084	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.805	0.902	5.923	0.233	0.233	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.040	0.010	10.689	-0.145	-0.145	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.021	0.001	9.888	0.083	0.083	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.045	-0.039	3.815	-0.417	-0.258	0.001	-0.024	-0.136	0.000
193	A	195	TRP	0	0.014	-0.003	6.978	0.555	0.555	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.041	-0.036	6.142	-0.267	-0.267	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.029	0.015	8.449	0.118	0.118	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.018	-0.002	12.123	0.157	0.157	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.010	0.011	13.258	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.805	0.893	15.864	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.075	0.026	18.492	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.020	-0.002	15.516	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.037	-0.042	18.894	0.033	0.033	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.054	0.028	19.895	0.029	0.029	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.011	-0.009	22.022	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.028	-0.014	23.910	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.060	-0.031	25.129	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.027	-0.019	22.120	0.020	0.020	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.007	0.004	21.258	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.007	0.000	16.738	0.070	0.070	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.137	-0.034	13.907	0.025	0.025	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.798	-0.913	18.674	0.322	0.322	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.929	-0.958	21.193	0.227	0.227	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.028	-0.029	18.478	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.022	0.010	8.973	-0.120	-0.120	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.044	0.022	9.696	0.208	0.208	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.039	-0.012	2.286	-1.046	-0.321	1.412	-0.475	-1.661	0.003
216	A	219	VAL	0	0.020	0.010	6.800	0.104	0.104	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.780	-0.907	2.440	-11.958	-10.848	9.169	-3.627	-6.653	-0.053
218	A	221	THR	0	0.008	-0.019	5.072	0.001	0.172	-0.001	-0.015	-0.156	0.000
219	A	222	GLY	0	0.035	0.036	2.832	0.422	1.283	0.469	-0.283	-1.048	0.000
220	A	223	ALA	0	-0.047	-0.011	2.694	-6.046	-0.911	3.912	-2.629	-6.419	-0.015
221	A	224	SER	0	-0.009	-0.026	2.371	-5.327	-4.028	5.840	-1.697	-5.441	-0.007
222	A	225	TYR	0	-0.021	-0.014	3.384	-2.324	-0.842	0.628	-0.400	-1.710	-0.003
223	A	226	ILE	0	-0.010	0.022	5.662	-0.664	-0.624	-0.001	-0.003	-0.036	0.000
224	A	227	SER	0	-0.041	-0.027	5.858	0.753	0.753	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.103	0.034	7.970	-0.476	-0.476	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.017	0.009	9.409	0.232	0.232	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.047	-0.002	10.413	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.049	-0.023	12.160	-0.169	-0.169	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.054	-0.035	14.368	-0.205	-0.205	0.000	0.000	0.000	0.000
230	A	233	ILE	0	0.019	0.016	10.846	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.820	-0.903	13.742	1.338	1.338	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.864	0.930	15.875	-0.848	-0.848	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.029	0.020	15.427	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.030	-0.011	11.322	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.832	-0.908	16.652	0.593	0.593	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.035	-0.012	20.263	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.009	0.002	16.638	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.011	0.005	20.093	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.027	0.004	15.493	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.736	0.838	16.340	-0.742	-0.742	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.871	0.920	11.733	-1.536	-1.536	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.720	0.821	12.091	-1.391	-1.391	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.045	-0.023	14.023	0.030	0.030	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.016	-0.015	8.863	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.726	-0.813	8.431	1.948	1.948	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.049	0.020	8.160	-0.454	-0.454	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.012	0.002	11.116	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.076	0.047	14.106	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.812	0.884	17.607	-0.438	-0.438	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.066	-0.012	15.802	-0.089	-0.089	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.023	-0.032	20.868	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.754	-0.850	21.149	0.436	0.436	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.031	0.023	18.677	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.023	-0.001	19.505	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.090	-0.045	21.723	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.011	0.015	17.240	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.009	0.008	21.047	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.830	-0.930	19.977	0.238	0.238	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.031	-0.007	15.586	0.034	0.034	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.032	0.008	18.295	-0.058	-0.058	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.025	0.012	14.008	0.068	0.068	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.016	0.013	17.980	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.023	0.008	14.020	0.015	0.015	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.026	-0.004	17.704	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.068	-0.042	19.336	0.037	0.037	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.781	0.903	21.516	0.217	0.217	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.719	-0.859	20.928	0.104	0.104	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.042	-0.025	18.462	-0.085	-0.085	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.013	0.004	19.184	0.028	0.028	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.065	-0.022	13.712	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.054	0.007	18.018	0.060	0.060	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.019	-0.019	17.517	0.027	0.027	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.002	-0.012	16.899	0.068	0.068	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.763	-0.835	15.460	0.008	0.008	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.061	-0.055	12.344	0.093	0.093	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.030	0.002	12.413	0.232	0.232	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.035	0.025	8.491	-0.064	-0.064	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.015	-0.012	13.907	0.060	0.060	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.803	-0.888	14.314	0.831	0.831	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.024	-0.040	17.777	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.079	0.041	21.522	0.009	0.009	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.035	-0.009	24.164	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.047	0.013	23.874	0.034	0.034	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.939	0.966	25.386	-0.287	-0.287	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.815	0.923	17.764	-0.592	-0.592	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.027	0.009	16.775	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.023	-0.002	8.930	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.001	0.011	11.222	-0.180	-0.180	0.000	0.000	0.000	0.000
289	A	293	ALA	0	-0.019	-0.001	7.950	0.438	0.438	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.021	0.011	8.363	0.008	0.008	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.028	-0.025	5.114	0.280	0.431	-0.001	-0.007	-0.143	0.000
292	A	296	ALA	0	-0.018	-0.011	7.622	-0.421	-0.421	0.000	0.000	0.000	0.000
293	A	297	MET	0	0.007	0.000	2.677	-2.177	0.026	1.002	-0.497	-2.708	0.003
294	A	298	ASP	-1	-0.818	-0.875	6.713	1.773	1.773	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.003	0.013	2.865	-4.020	-0.891	1.885	-1.376	-3.637	0.019
296	A	300	PRO	0	0.027	0.016	2.612	-2.535	-1.156	0.496	-0.612	-1.263	0.007
297	A	301	PRO	0	-0.005	0.009	4.355	0.111	0.289	0.000	-0.012	-0.166	0.000
298	A	302	PRO	0	-0.016	-0.009	4.812	0.058	0.058	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.025	-0.016	2.411	-1.332	-0.455	1.060	-0.480	-1.457	0.003
300	A	304	GLY	0	0.032	0.042	4.740	0.136	0.263	-0.001	-0.004	-0.122	0.000
301	A	305	PRO	0	-0.008	-0.015	6.729	-0.265	-0.265	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.027	-0.024	5.587	-0.413	-0.413	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.033	0.012	8.951	0.304	0.304	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.028	0.002	5.197	-0.182	-0.182	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.020	-0.016	7.116	0.516	0.516	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.086	0.048	6.442	-0.511	-0.511	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.008	-0.008	7.058	0.266	0.266	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.047	-0.048	8.390	0.032	0.032	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.009	-0.003	10.310	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.036	-0.026	8.500	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.865	0.940	9.102	-0.122	-0.122	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.804	0.909	14.064	0.054	0.054	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.025	-0.024	15.654	0.033	0.033	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.099	0.063	15.097	-0.179	-0.179	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.022	-0.022	12.336	0.077	0.077	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.775	-0.832	15.033	-0.855	-0.855	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.019	-0.002	9.767	0.025	0.025	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.745	-0.850	14.580	-0.693	-0.693	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.812	0.864	13.255	1.292	1.292	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.841	0.913	16.634	0.660	0.660	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.085	-0.067	19.890	0.092	0.092	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.028	-0.004	15.484	0.016	0.016	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.793	0.900	16.130	0.756	0.756	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.030	0.018	10.856	-0.145	-0.145	0.000	0.000	0.000	0.000
325	A	329	GLY	0	0.002	-0.011	15.352	0.153	0.153	0.000	0.000	0.000	0.000
326	A	330	PHE	0	-0.025	-0.008	12.974	-0.110	-0.110	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.013	0.015	18.432	0.083	0.083	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.026	-0.007	19.596	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.003	-0.007	18.032	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.058	0.051	20.190	-0.062	-0.062	0.000	0.000	0.000	0.000

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