FMO DATABASE

FMODB ID: R1638

Calculation Name: 4GJ6-B-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: B

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	-5229984.905733
FMO2-HF: Nuclear repulsion	5099201.409388
FMO2-HF: Total energy	-130783.496345
FMO2-MP2: Total energy	-131161.289822

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.
-78.003	-53.049	66.947	-26.542	-65.357	0.107

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

Summations of interaction energy for fragment #331(B: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.
-78.003	-53.049	66.947	-26.542	-65.357	-0.107

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.105 / q_NPA : -0.060

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	2	SER	1	0.734	0.844	20.048	0.830	0.830	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.100	0.050	18.580	-0.018	-0.018	0.000	0.000	0.000	0.000
3	B	4	VAL	0	-0.020	-0.005	13.086	0.060	0.060	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.008	0.005	15.053	-0.085	-0.085	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.056	-0.019	10.319	-0.121	-0.121	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.008	0.005	12.014	0.281	0.281	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.012	-0.004	11.339	-0.306	-0.306	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.022	0.008	8.961	0.206	0.206	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.002	-0.017	9.334	0.045	0.045	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.806	-0.895	9.904	0.023	0.023	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.090	-0.038	5.020	0.168	0.168	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.002	0.011	4.585	-1.699	-1.505	-0.001	-0.017	-0.177	0.000
13	B	14	TYR	0	0.019	0.017	6.844	0.663	0.663	0.000	0.000	0.000	0.000
14	B	15	TYR	0	-0.055	-0.057	7.019	-0.832	-0.832	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.054	0.026	8.549	0.449	0.449	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-1.006	-0.985	10.804	-1.106	-1.106	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.043	-0.025	11.514	0.002	0.002	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.023	0.012	14.313	0.058	0.058	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.035	-0.025	12.993	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.059	0.030	17.531	0.050	0.050	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.086	-0.033	21.093	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.031	-0.007	24.610	0.037	0.037	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.007	-0.003	20.128	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.017	0.009	17.695	0.006	0.006	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.003	0.000	16.124	-0.066	-0.066	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.011	0.000	10.802	0.081	0.081	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.849	0.931	9.592	0.927	0.927	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.016	-0.027	6.945	-0.065	-0.065	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.041	0.033	2.476	-0.937	0.038	0.479	-0.260	-1.193	0.000
30	B	31	PHE	0	-0.015	-0.007	4.936	-0.070	0.035	-0.001	-0.004	-0.100	0.000
31	B	32	ASP	-1	-0.736	-0.839	1.803	-25.467	-31.898	17.104	-5.396	-5.276	-0.055
32	B	33	THR	0	-0.038	-0.017	4.628	0.363	0.514	-0.001	-0.018	-0.132	0.000
33	B	34	GLY	0	0.053	0.030	2.427	-0.369	1.580	1.487	-1.574	-1.861	0.009
34	B	35	SER	0	-0.079	-0.051	2.909	1.237	3.630	0.733	-0.467	-2.659	-0.010
35	B	36	SER	0	0.014	-0.009	4.546	-0.239	-0.111	0.000	-0.015	-0.112	0.000
36	B	37	ASN	0	-0.014	-0.009	7.598	0.458	0.458	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.034	0.028	8.603	-0.474	-0.474	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.039	-0.030	3.872	-0.127	0.234	0.002	-0.070	-0.293	0.000
39	B	40	VAL	0	0.048	0.030	8.015	-0.364	-0.364	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.022	0.015	8.862	0.190	0.190	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.024	-0.037	11.357	0.020	0.020	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.007	-0.018	15.096	0.028	0.028	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.924	0.961	18.189	0.369	0.369	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.027	0.009	10.383	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.032	-0.025	16.489	0.049	0.049	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.804	0.881	15.468	0.095	0.095	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.024	0.006	17.364	-0.037	-0.037	0.000	0.000	0.000	0.000
48	B	49	TYR	0	0.040	-0.003	14.201	0.045	0.045	0.000	0.000	0.000	0.000
49	B	50	THR	0	-0.024	-0.009	11.522	-0.047	-0.047	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.054	0.015	8.498	-0.084	-0.084	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.028	-0.002	12.748	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.052	-0.030	11.708	0.047	0.047	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.011	0.009	7.638	-0.053	-0.053	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.833	0.918	12.146	0.943	0.943	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.010	-0.009	13.493	-0.095	-0.095	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.016	-0.005	14.656	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.811	-0.893	16.210	-0.331	-0.331	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.016	-0.010	19.827	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.113	-0.066	21.515	0.022	0.022	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.891	-0.929	22.779	-0.349	-0.349	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.036	-0.044	21.993	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.017	-0.010	24.229	0.016	0.016	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.085	-0.057	23.167	0.025	0.025	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.042	-0.016	19.352	0.029	0.029	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.806	0.890	22.806	0.439	0.439	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.017	0.040	20.848	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.849	0.890	20.982	0.365	0.365	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.003	0.020	22.191	0.026	0.026	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.020	-0.016	19.578	0.029	0.029	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.819	-0.887	15.565	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.007	0.002	11.884	-0.049	-0.049	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.036	-0.028	12.753	0.056	0.056	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.005	0.019	6.771	0.104	0.104	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.868	0.920	6.939	-0.433	-0.433	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.111	0.069	2.300	-4.237	-0.787	4.844	-1.463	-6.832	0.009
76	B	78	SER	0	0.008	-0.005	4.258	-0.529	-0.143	-0.001	-0.020	-0.365	0.000
77	B	79	THR	0	-0.072	-0.058	6.106	0.088	0.088	0.000	0.000	0.000	0.000
78	B	80	GLY	0	0.011	0.008	8.123	-0.173	-0.173	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.025	-0.019	8.547	0.097	0.097	0.000	0.000	0.000	0.000
80	B	82	VAL	0	-0.002	0.017	5.683	0.017	0.017	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.038	-0.050	8.954	0.004	0.004	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.061	0.023	12.553	-0.087	-0.087	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.054	-0.011	14.438	0.078	0.078	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.019	-0.003	15.454	-0.086	-0.086	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.047	-0.053	17.437	0.098	0.098	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.033	-0.027	18.226	-0.028	-0.028	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.669	-0.793	19.100	-0.534	-0.534	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.064	-0.026	20.259	-0.039	-0.039	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.028	0.008	14.580	-0.032	-0.032	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.034	-0.023	18.242	0.027	0.027	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.035	0.008	13.951	-0.081	-0.081	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.073	0.042	16.789	0.049	0.049	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.020	0.005	18.697	0.071	0.071	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.007	0.003	19.692	0.074	0.074	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.012	0.010	19.942	-0.066	-0.066	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.034	0.032	18.019	0.050	0.050	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.013	-0.002	20.043	-0.043	-0.043	0.000	0.000	0.000	0.000
98	B	100	GLN	0	0.020	0.017	15.130	0.060	0.060	0.000	0.000	0.000	0.000
99	B	101	MET	0	0.001	0.007	17.415	0.060	0.060	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.046	-0.026	13.121	-0.134	-0.134	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.038	-0.003	12.370	0.154	0.154	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.699	-0.794	12.045	-0.625	-0.625	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.027	-0.012	8.794	0.110	0.110	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.001	-0.016	12.028	-0.027	-0.027	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.835	-0.884	11.968	0.084	0.084	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.043	0.011	6.853	-0.145	-0.145	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.022	0.005	6.294	0.028	0.028	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.018	-0.002	7.646	-0.084	-0.084	0.000	0.000	0.000	0.000
109	B	111	LEU	0	0.009	0.022	7.181	-0.044	-0.044	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.059	0.025	2.605	-1.921	-0.597	1.951	-0.695	-2.580	0.006
111	B	113	PHE	0	0.069	0.018	2.605	-2.477	-1.620	3.156	-0.865	-3.148	-0.009
112	B	114	MET	0	-0.036	-0.006	5.705	-0.146	-0.146	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.055	-0.029	8.018	0.054	0.054	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.011	0.025	5.463	0.013	0.013	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.779	-0.840	7.353	-0.900	-0.900	0.000	0.000	0.000	0.000
116	B	118	PHE	0	-0.027	-0.036	2.355	-1.947	-0.991	1.852	-0.565	-2.242	0.002
117	B	119	ASP	-1	-0.803	-0.897	6.656	-1.186	-1.186	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.009	-0.008	5.620	0.217	0.217	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.060	-0.018	2.813	-2.118	-1.043	0.740	-0.360	-1.455	0.001
120	B	122	VAL	0	0.010	-0.002	5.467	1.067	1.067	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.022	0.015	6.239	-0.756	-0.756	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.059	-0.037	6.671	0.969	0.969	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.006	0.020	7.480	0.386	0.386	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.011	0.004	8.733	0.224	0.224	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.044	0.016	10.199	0.012	0.012	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.842	-0.940	10.948	-0.495	-0.495	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.055	-0.038	3.913	-0.179	0.045	0.000	-0.041	-0.183	0.000
128	B	130	ALA	0	0.019	0.036	7.925	0.009	0.009	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.002	-0.005	7.156	0.199	0.199	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.026	0.004	11.261	-0.142	-0.142	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.765	0.879	10.700	0.191	0.191	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.000	0.010	13.274	0.003	0.003	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.035	0.013	14.032	-0.071	-0.071	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.038	0.039	11.392	-0.010	-0.010	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.048	0.022	12.320	0.116	0.116	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.014	0.006	13.190	0.117	0.117	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.744	-0.844	14.586	-0.939	-0.939	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.027	-0.017	17.089	0.197	0.197	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.010	-0.003	16.151	0.071	0.071	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.014	0.000	18.081	0.074	0.074	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.078	-0.047	20.666	0.090	0.090	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.060	-0.044	22.660	0.027	0.027	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.009	0.009	23.897	0.027	0.027	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.064	-0.019	22.312	0.024	0.024	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.042	-0.024	19.208	-0.064	-0.064	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.797	0.902	23.227	0.542	0.542	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.807	-0.898	22.471	-0.480	-0.480	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.858	-0.937	19.571	-0.675	-0.675	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.044	-0.035	17.227	-0.054	-0.054	0.000	0.000	0.000	0.000
150	B	152	PHE	0	0.001	-0.010	10.415	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.014	-0.006	14.862	-0.047	-0.047	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.013	-0.010	9.048	-0.034	-0.034	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.069	-0.067	13.972	0.126	0.126	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.019	-0.026	7.425	-0.068	-0.068	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.057	0.043	13.922	0.216	0.216	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.834	0.888	13.752	0.288	0.288	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.869	-0.943	13.412	-0.411	-0.411	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.063	-0.023	15.397	0.068	0.068	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.862	-0.919	19.181	-0.230	-0.230	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.102	-0.051	22.395	-0.026	-0.026	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.003	-0.015	23.193	-0.048	-0.048	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.034	-0.029	22.187	0.016	0.016	0.000	0.000	0.000	0.000
163	B	165	SER	0	0.016	0.025	19.932	-0.034	-0.034	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.037	-0.010	18.035	-0.057	-0.057	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.059	0.023	15.325	0.024	0.024	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.053	-0.005	13.733	-0.054	-0.054	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.074	-0.042	14.780	0.116	0.116	0.000	0.000	0.000	0.000
168	B	170	ILE	0	-0.003	0.019	10.295	-0.105	-0.105	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.021	-0.008	14.820	0.153	0.153	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.010	-0.001	14.845	-0.078	-0.078	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.042	0.003	18.195	0.108	0.108	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.020	-0.023	19.849	0.100	0.100	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.011	-0.002	19.579	-0.136	-0.136	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.809	-0.910	20.908	-0.604	-0.604	0.000	0.000	0.000	0.000
175	B	177	PRO	0	-0.009	0.002	22.843	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.030	-0.016	24.377	0.095	0.095	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.008	-0.019	20.163	0.009	0.009	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.035	-0.003	20.634	-0.037	-0.037	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.925	-0.956	22.444	-0.247	-0.247	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.021	0.008	24.350	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.019	-0.016	26.110	-0.040	-0.040	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.049	0.018	18.779	0.030	0.030	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.031	-0.005	20.605	0.069	0.069	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.032	-0.027	19.009	-0.015	-0.015	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.006	0.006	16.156	0.071	0.071	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.037	-0.029	16.219	-0.060	-0.060	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.025	-0.008	10.295	0.027	0.027	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.068	-0.019	11.165	0.057	0.057	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.795	0.909	6.492	-0.678	-0.678	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.058	0.030	10.396	-0.128	-0.128	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.005	-0.007	8.896	0.143	0.143	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.046	-0.023	3.308	-0.685	-0.299	0.015	-0.069	-0.331	0.000
193	B	195	TRP	0	0.021	-0.004	6.573	0.557	0.557	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.015	-0.013	6.562	-0.197	-0.197	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.019	0.007	8.432	0.063	0.063	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.006	-0.009	12.079	0.127	0.127	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.052	-0.011	13.740	-0.107	-0.107	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.793	0.871	15.993	0.028	0.028	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.043	0.023	18.648	-0.016	-0.016	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.044	-0.009	16.318	-0.024	-0.024	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.000	-0.014	19.479	0.021	0.021	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.017	0.008	19.377	0.030	0.030	0.000	0.000	0.000	0.000
203	B	205	GLY	0	-0.009	0.001	21.792	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.057	-0.021	24.513	-0.028	-0.028	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.083	-0.039	24.871	0.005	0.005	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.004	-0.027	23.178	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.050	-0.013	20.661	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.011	0.008	17.379	0.054	0.054	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.069	-0.022	15.052	0.033	0.033	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.777	-0.905	18.582	0.281	0.281	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.965	-0.977	19.037	0.390	0.390	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.048	-0.005	18.711	-0.027	-0.027	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.048	0.013	9.799	-0.082	-0.082	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.019	0.011	9.723	0.188	0.188	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.026	-0.015	2.264	-0.843	-0.120	1.321	-0.457	-1.587	0.002
216	B	219	VAL	0	0.005	0.004	6.854	-0.028	-0.028	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.772	-0.910	2.384	-12.453	-11.410	9.305	-3.645	-6.703	-0.054
218	B	221	THR	0	-0.007	-0.028	5.040	-0.077	0.094	-0.001	-0.014	-0.156	0.000
219	B	222	GLY	0	0.043	0.038	2.797	0.371	1.256	0.526	-0.303	-1.108	0.000
220	B	223	ALA	0	-0.046	-0.011	2.677	-6.908	-1.628	4.460	-2.911	-6.829	-0.020
221	B	224	SER	0	-0.009	-0.024	2.409	-5.136	-3.617	5.307	-1.509	-5.318	-0.008
222	B	225	TYR	0	-0.036	-0.018	3.036	-2.063	-1.645	3.556	-0.728	-3.247	-0.005
223	B	226	ILE	0	-0.009	0.022	5.638	-0.695	-0.673	-0.001	-0.004	-0.017	0.000
224	B	227	SER	0	-0.030	-0.028	5.957	0.689	0.689	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.093	0.034	8.064	-0.398	-0.398	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.043	0.039	9.849	0.159	0.159	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.020	-0.054	11.326	-0.081	-0.081	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.010	-0.003	12.510	-0.016	-0.016	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.039	0.006	14.617	-0.128	-0.128	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.013	0.008	10.523	-0.082	-0.082	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.844	-0.915	13.841	0.910	0.910	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.809	0.895	16.040	-0.834	-0.834	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.003	0.020	14.486	-0.069	-0.069	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.012	-0.014	12.332	-0.096	-0.096	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.898	-0.955	17.237	0.650	0.650	0.000	0.000	0.000	0.000
236	B	239	ALA	0	0.010	0.006	20.740	-0.039	-0.039	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.014	0.017	16.507	-0.040	-0.040	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.006	0.018	20.197	-0.008	-0.008	0.000	0.000	0.000	0.000
239	B	242	ALA	0	0.002	-0.004	16.081	0.008	0.008	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.763	0.882	17.281	-0.613	-0.613	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.876	0.940	13.067	-1.205	-1.205	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.818	0.905	11.280	-1.401	-1.401	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.024	-0.001	11.044	-0.082	-0.082	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.023	-0.008	7.344	-0.076	-0.076	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.754	-0.845	8.400	1.721	1.721	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.039	0.010	9.431	-0.339	-0.339	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.017	0.000	12.613	0.003	0.003	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.056	0.034	15.311	-0.054	-0.054	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.800	0.875	18.542	-0.332	-0.332	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.050	0.004	15.968	-0.026	-0.026	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.009	-0.013	20.779	-0.015	-0.015	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.754	-0.862	21.134	0.337	0.337	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.003	0.022	18.694	-0.015	-0.015	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.040	0.002	19.364	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.094	-0.052	21.603	-0.030	-0.030	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.016	0.012	17.336	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.012	0.012	21.129	-0.031	-0.031	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.809	-0.929	19.693	0.146	0.146	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.026	-0.002	15.042	0.031	0.031	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.037	-0.026	18.000	-0.041	-0.041	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.039	0.016	14.022	0.078	0.078	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.019	0.025	18.032	-0.079	-0.079	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.031	0.007	14.172	0.021	0.021	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.044	0.014	18.189	-0.037	-0.037	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.037	-0.033	20.372	0.049	0.049	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.829	0.925	21.675	0.318	0.318	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.766	-0.873	21.279	0.105	0.105	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.044	-0.028	18.128	-0.051	-0.051	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.008	0.008	18.728	0.039	0.039	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.030	0.009	13.491	-0.057	-0.057	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.005	-0.010	17.790	0.059	0.059	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.033	-0.008	16.873	0.021	0.021	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.016	-0.010	16.338	0.052	0.052	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.728	-0.828	14.885	-0.184	-0.184	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.015	-0.039	11.881	0.068	0.068	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.022	0.009	12.080	0.228	0.228	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.049	0.036	7.803	-0.045	-0.045	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.004	-0.019	13.478	0.028	0.028	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.827	-0.910	14.083	0.691	0.691	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.001	-0.022	17.479	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.086	0.028	20.600	0.033	0.033	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.033	-0.004	23.278	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.040	0.017	23.736	0.028	0.028	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.909	0.941	25.891	-0.214	-0.214	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.815	0.902	16.913	-0.545	-0.545	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.021	0.017	17.701	-0.021	-0.021	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.022	-0.005	9.650	-0.051	-0.051	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.001	0.003	11.384	-0.118	-0.118	0.000	0.000	0.000	0.000
289	B	293	ALA	0	-0.003	0.010	7.750	0.392	0.392	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.017	0.003	8.029	-0.007	-0.007	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.039	-0.028	5.029	0.270	0.490	0.000	-0.021	-0.198	0.000
292	B	296	ALA	0	-0.034	-0.008	7.401	-0.301	-0.301	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.008	-0.019	3.086	-2.091	-0.139	0.611	-0.481	-2.082	0.000
294	B	298	ASP	-1	-0.822	-0.882	6.784	1.529	1.529	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.016	0.004	3.170	-2.658	-0.246	0.764	-0.787	-2.389	0.009
296	B	300	PRO	0	0.029	0.013	2.499	-2.557	-1.015	1.152	-0.770	-1.924	0.009
297	B	301	PRO	0	0.021	0.029	3.786	0.495	0.936	0.009	-0.094	-0.356	0.000
298	B	302	PRO	0	-0.022	-0.017	4.125	-0.229	-0.029	0.000	-0.018	-0.182	0.000
299	B	303	THR	0	0.020	0.005	1.751	-2.503	-3.047	7.579	-2.856	-4.180	0.007
300	B	304	GLY	0	0.041	0.024	4.276	-0.818	-0.631	0.000	-0.045	-0.142	0.000
301	B	305	PRO	0	-0.021	-0.030	6.450	-0.270	-0.270	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.050	-0.027	5.568	-0.311	-0.311	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.058	0.030	8.754	0.291	0.291	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.014	0.000	5.225	-0.078	-0.078	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.024	-0.016	7.268	0.458	0.458	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.088	0.049	6.457	-0.482	-0.482	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.001	-0.012	6.980	0.343	0.343	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.039	-0.047	8.330	0.026	0.026	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.006	-0.006	10.218	0.007	0.007	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.045	-0.027	8.464	-0.033	-0.033	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.840	0.928	9.113	0.076	0.076	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.782	0.909	14.053	0.129	0.129	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.030	-0.012	15.645	0.044	0.044	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.098	0.064	15.105	-0.172	-0.172	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.028	-0.021	12.268	0.086	0.086	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.782	-0.857	14.941	-0.812	-0.812	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.011	-0.004	9.779	0.034	0.034	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.720	-0.848	14.359	-0.595	-0.595	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.806	0.860	13.351	1.138	1.138	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.892	0.960	17.013	0.480	0.480	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.105	-0.076	19.506	0.115	0.115	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.004	0.012	14.814	0.035	0.035	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.765	0.885	15.949	0.698	0.698	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.047	0.029	10.635	-0.132	-0.132	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.016	-0.016	15.072	0.155	0.155	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.012	0.010	13.072	-0.083	-0.083	0.000	0.000	0.000	0.000
327	B	331	ALA	0	-0.023	-0.004	18.514	0.101	0.101	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.004	0.002	19.519	-0.032	-0.032	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.002	-0.014	17.647	-0.043	-0.043	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.012	0.058	19.814	-0.054	-0.054	0.000	0.000	0.000	0.000

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