FMO DATABASE

FMODB ID: 3NL2L

Calculation Name: 4GJD-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-{[9-(4-methoxybutyl)-9h-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0N0

PDB ID: 4GJD

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	-5274028.858242
FMO2-HF: Nuclear repulsion	5142568.300458
FMO2-HF: Total energy	-131460.557784
FMO2-MP2: Total energy	-131840.453073

3D Structure

Snapshot

Ligand structure

0N0

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.
-187.268	-153.973	123.026	-47.843	-108.476	0.086

Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0N0 )

Summations of interaction energy for fragment #331(B:1001:0N0 )

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.
-187.268	-153.973	123.026	-47.843	-108.476	-0.086

Interaction energy analysis for fragmet #331(B:1001:0N0 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.083 / q_NPA : -0.009

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	0.781	0.888	18.750	0.698	0.698	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.039	0.016	15.640	-0.064	-0.064	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.043	0.032	12.090	0.090	0.090	0.000	0.000	0.000	0.000
4	B	5	ILE	0	-0.003	0.001	12.119	-0.125	-0.125	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.045	-0.017	6.202	0.012	0.012	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.002	0.005	8.834	-0.089	-0.089	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.015	0.000	6.815	0.386	0.386	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.034	0.009	6.088	-0.061	-0.061	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.017	-0.018	6.831	-0.237	-0.237	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.783	-0.893	6.764	-2.060	-2.060	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.112	-0.060	4.290	-1.241	-0.954	0.000	-0.044	-0.243	0.000
12	B	13	GLN	0	0.002	-0.005	2.188	-7.171	-3.206	4.986	-3.305	-5.645	-0.006
13	B	14	TYR	0	0.003	0.013	2.147	-6.665	-6.765	4.211	0.068	-4.179	0.015
14	B	15	TYR	0	-0.028	-0.023	3.867	-0.256	0.292	0.010	-0.128	-0.430	0.000
15	B	16	GLY	0	0.058	0.027	6.314	-0.161	-0.161	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.962	-0.971	10.048	-0.240	-0.240	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.049	-0.020	11.922	-0.105	-0.105	0.000	0.000	0.000	0.000
18	B	19	GLY	0	-0.010	-0.005	14.929	0.091	0.091	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.014	-0.007	13.059	-0.045	-0.045	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.055	0.024	17.682	0.041	0.041	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.082	-0.026	21.143	-0.030	-0.030	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.021	-0.008	24.870	0.017	0.017	0.000	0.000	0.000	0.000
23	B	24	PRO	0	0.000	-0.005	20.817	0.009	0.009	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.013	0.020	18.633	0.033	0.033	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.027	-0.026	16.603	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.024	0.018	12.079	0.061	0.061	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.887	0.946	8.915	-0.113	-0.113	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.020	-0.027	7.714	0.262	0.262	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.063	0.034	2.215	-2.313	-1.382	4.048	-1.050	-3.929	-0.003
30	B	31	PHE	0	-0.012	0.000	4.971	-0.598	-0.397	-0.001	-0.011	-0.189	0.000
31	B	32	ASP	-1	-0.706	-0.845	2.770	-14.202	-12.215	6.201	-2.831	-5.357	-0.031
32	B	33	THR	0	-0.026	-0.010	5.045	0.756	0.898	-0.001	-0.018	-0.124	0.000
33	B	34	GLY	0	0.041	0.020	2.150	2.627	2.464	2.009	-0.690	-1.156	-0.003
34	B	35	SER	0	-0.093	-0.075	2.436	2.146	2.170	2.678	-0.054	-2.649	-0.015
35	B	36	SER	0	0.013	-0.022	4.523	-0.083	0.050	0.000	-0.022	-0.112	0.000
36	B	37	ASN	0	-0.014	-0.005	7.321	0.313	0.313	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.026	0.024	6.838	-0.473	-0.473	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.025	-0.015	3.155	-0.352	0.637	0.037	-0.216	-0.810	0.001
39	B	40	VAL	0	0.047	0.028	7.877	-0.027	-0.027	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.031	0.018	9.441	0.029	0.029	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.010	-0.014	11.467	-0.136	-0.136	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.018	-0.006	15.004	0.044	0.044	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.862	0.928	17.990	-0.149	-0.149	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.090	-0.018	10.178	0.023	0.023	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.012	0.002	16.266	-0.051	-0.051	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.914	0.953	16.057	-0.224	-0.224	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.008	-0.003	17.050	-0.022	-0.022	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.059	-0.051	11.705	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.005	-0.012	10.993	0.004	0.004	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.109	0.044	8.169	-0.091	-0.091	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.074	-0.030	13.181	-0.070	-0.070	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.060	-0.036	11.727	-0.084	-0.084	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.003	0.003	7.244	0.029	0.029	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.830	0.913	11.875	-0.030	-0.030	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.038	-0.022	13.444	0.066	0.066	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.019	-0.011	15.228	-0.060	-0.060	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.818	-0.891	16.933	0.145	0.145	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.013	0.008	20.121	-0.032	-0.032	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.110	-0.074	21.952	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.894	-0.942	23.304	0.014	0.014	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.100	-0.058	22.005	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	64	SER	0	0.002	-0.008	24.357	0.005	0.005	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.088	-0.066	22.761	0.005	0.005	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.032	-0.002	18.885	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.769	0.864	22.029	0.052	0.052	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.005	0.025	20.238	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.004	0.001	19.524	0.004	0.004	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.009	0.004	19.778	0.010	0.010	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.042	-0.027	17.904	0.032	0.032	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.931	-0.964	16.702	0.321	0.321	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.039	-0.017	10.630	-0.020	-0.020	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.015	-0.019	9.313	0.043	0.043	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.036	-0.007	6.112	-0.189	-0.189	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.935	0.961	3.723	0.025	0.420	0.002	-0.037	-0.360	0.000
75	B	77	TYR	0	0.032	0.015	2.333	-14.510	-8.014	9.780	-3.504	-12.772	0.005
76	B	78	SER	0	-0.015	-0.025	1.825	-29.617	-32.084	26.869	-10.623	-13.779	0.063
77	B	79	THR	0	-0.005	-0.010	3.417	-9.155	-7.937	0.132	0.577	-1.927	0.005
78	B	80	GLY	0	0.017	0.010	5.012	-2.581	-2.581	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.081	-0.048	5.402	-0.285	-0.285	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.020	0.026	5.301	-0.064	-0.064	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.017	-0.032	7.778	-0.257	-0.257	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.038	0.016	11.355	0.033	0.033	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.014	0.009	13.342	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.026	-0.004	13.568	-0.032	-0.032	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.037	-0.041	15.850	0.033	0.033	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.027	0.005	16.733	-0.044	-0.044	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.686	-0.807	18.450	-0.074	-0.074	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.016	-0.007	19.084	-0.036	-0.036	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.025	0.007	13.854	0.009	0.009	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.038	-0.013	17.954	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.050	0.005	14.248	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.067	0.038	17.026	-0.024	-0.024	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.077	-0.044	17.960	0.042	0.042	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.027	-0.009	19.065	0.016	0.016	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.008	0.012	20.315	-0.018	-0.018	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.018	0.019	17.436	0.020	0.020	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.015	-0.003	19.390	0.000	0.000	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.004	-0.006	13.811	-0.066	-0.066	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.001	0.012	16.127	0.061	0.061	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.033	-0.018	11.829	-0.101	-0.101	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.045	0.007	10.803	0.084	0.084	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.727	-0.824	11.200	0.153	0.153	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.038	-0.012	8.093	0.010	0.010	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.004	-0.026	11.444	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.832	-0.867	11.686	0.773	0.773	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.022	0.006	6.762	0.094	0.094	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.004	0.004	7.135	-0.270	-0.270	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.023	0.001	6.965	0.178	0.178	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.010	0.021	6.273	-0.298	-0.298	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.027	0.000	2.455	-1.889	-0.334	1.059	-0.638	-1.976	0.005
111	B	113	PHE	0	0.049	-0.002	2.510	-7.837	-3.231	1.464	-1.793	-4.276	-0.013
112	B	114	MET	0	-0.022	0.003	4.194	-0.195	-0.002	0.000	-0.009	-0.183	0.000
113	B	115	LEU	0	-0.063	-0.023	2.495	-0.787	0.117	0.329	-0.216	-1.016	0.000
114	B	116	ALA	0	-0.005	0.024	3.377	-1.954	-0.702	0.082	-0.389	-0.945	0.001
115	B	117	GLU	-1	-0.805	-0.882	4.496	-0.239	-0.101	0.002	-0.029	-0.111	0.000
116	B	118	PHE	0	-0.026	-0.014	2.314	-5.472	-1.361	3.563	-1.359	-6.316	0.002
117	B	119	ASP	-1	-0.811	-0.904	7.163	0.622	0.622	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.019	-0.006	6.583	0.364	0.364	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.053	-0.006	2.067	-0.242	-1.086	4.733	-0.823	-3.066	0.004
120	B	122	VAL	0	0.012	-0.003	5.256	0.376	0.444	-0.001	-0.005	-0.062	0.000
121	B	123	GLY	0	-0.001	0.007	6.504	-0.778	-0.778	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.065	-0.037	7.393	0.829	0.829	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.036	0.029	7.503	0.220	0.220	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.036	-0.003	8.306	0.114	0.114	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.050	0.035	10.807	0.060	0.060	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.875	-0.948	12.898	0.388	0.388	0.000	0.000	0.000	0.000
127	B	129	GLN	0	0.006	0.004	5.679	-0.479	-0.479	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.017	0.028	8.620	-0.042	-0.042	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.024	-0.012	6.912	0.252	0.252	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.023	-0.002	10.823	-0.103	-0.103	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.791	0.886	13.156	-0.793	-0.793	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.011	0.016	13.306	-0.015	-0.015	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.008	-0.001	13.719	-0.034	-0.034	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.046	0.038	11.702	-0.037	-0.037	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.050	0.022	11.895	0.105	0.105	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.026	0.002	13.673	0.068	0.068	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.759	-0.839	14.866	-0.369	-0.369	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.000	-0.008	16.658	0.135	0.135	0.000	0.000	0.000	0.000
139	B	141	ILE	0	0.006	0.007	16.084	0.040	0.040	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.006	-0.001	17.781	0.047	0.047	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.082	-0.049	21.394	0.063	0.063	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.084	-0.056	22.008	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.001	0.006	24.274	0.013	0.013	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.063	-0.017	22.066	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.050	-0.017	20.259	-0.065	-0.065	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.842	0.921	21.005	0.655	0.655	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.771	-0.883	22.831	-0.310	-0.310	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.872	-0.936	19.307	-0.539	-0.539	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.011	-0.007	17.750	0.002	0.002	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.025	-0.008	11.058	0.054	0.054	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.009	-0.015	12.988	-0.083	-0.083	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.018	-0.015	6.224	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.043	-0.046	9.294	0.015	0.015	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.032	-0.034	2.895	0.255	1.345	0.365	-0.445	-1.009	-0.004
155	B	157	ASN	0	0.060	0.045	7.407	-0.049	-0.049	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.812	0.876	8.394	1.052	1.052	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.830	-0.883	10.804	-0.760	-0.760	0.000	0.000	0.000	0.000
158	B	160	SER	0	0.133	0.016	12.789	0.050	0.050	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.999	-0.905	15.276	-0.955	-0.955	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.110	-0.087	17.134	0.028	0.028	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.033	-0.006	14.393	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.071	-0.020	16.035	0.000	0.000	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.051	-0.058	16.325	0.016	0.016	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.016	0.021	12.359	0.036	0.036	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.061	0.027	9.831	-0.071	-0.071	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.060	0.002	8.208	-0.218	-0.218	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.058	-0.047	9.279	0.156	0.156	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.028	0.036	9.364	-0.241	-0.241	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.065	-0.034	11.071	0.250	0.250	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.034	0.014	13.452	-0.061	-0.061	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.065	0.012	16.531	0.115	0.115	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.027	-0.030	18.512	0.086	0.086	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.016	0.013	16.710	-0.099	-0.099	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.850	-0.932	16.606	-0.625	-0.625	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.025	0.006	17.529	-0.053	-0.053	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.025	0.004	18.334	0.034	0.034	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.036	-0.016	14.184	0.062	0.062	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.021	-0.006	15.306	-0.088	-0.088	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.869	-0.915	17.655	-0.536	-0.536	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.016	-0.010	20.264	-0.035	-0.035	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.044	-0.032	22.422	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.012	0.019	16.120	-0.015	-0.015	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.048	-0.001	20.330	0.027	0.027	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.039	-0.049	19.510	-0.053	-0.053	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.049	-0.010	17.203	0.102	0.102	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.026	-0.021	17.517	-0.082	-0.082	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.029	-0.009	12.513	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.058	-0.017	13.434	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.815	0.907	8.032	-3.845	-3.845	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.032	0.003	12.590	0.034	0.034	0.000	0.000	0.000	0.000
191	B	193	GLY	0	0.009	-0.002	12.177	0.274	0.274	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.011	-0.019	6.133	0.347	0.347	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.006	-0.006	7.928	0.071	0.071	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.036	-0.014	7.802	-0.522	-0.522	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.027	0.014	10.640	0.021	0.021	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.015	-0.004	13.889	0.114	0.114	0.000	0.000	0.000	0.000
197	B	199	MET	0	0.013	0.021	13.045	-0.308	-0.308	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.858	0.923	16.681	0.149	0.149	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.052	0.026	18.432	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.014	-0.019	15.805	-0.067	-0.067	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.003	-0.022	19.214	0.108	0.108	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.018	0.015	20.704	-0.097	-0.097	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.037	0.025	22.781	0.061	0.061	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.067	-0.037	24.944	0.000	0.000	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.052	-0.029	26.467	0.049	0.049	0.000	0.000	0.000	0.000
206	B	208	THR	0	0.013	0.001	22.958	-0.027	-0.027	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.037	-0.010	21.246	0.037	0.037	0.000	0.000	0.000	0.000
208	B	210	LEU	0	-0.020	-0.007	16.692	0.058	0.058	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.119	-0.051	14.374	0.104	0.104	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.780	-0.904	17.730	0.201	0.201	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.944	-0.961	19.798	0.423	0.423	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.053	-0.009	18.914	-0.021	-0.021	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.005	-0.007	10.258	-0.162	-0.162	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.034	0.021	10.236	0.179	0.179	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.011	-0.006	3.920	-0.292	0.336	0.015	-0.107	-0.536	0.000
216	B	219	VAL	0	0.015	0.006	8.005	-0.923	-0.923	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.792	-0.892	1.819	-35.215	-41.700	18.934	-6.108	-6.340	-0.062
218	B	221	THR	0	0.014	-0.012	4.460	-2.560	-2.159	0.000	-0.061	-0.340	0.000
219	B	222	GLY	0	0.056	0.048	2.338	-1.811	-0.293	4.447	-2.235	-3.729	-0.016
220	B	223	ALA	0	-0.034	-0.010	2.048	-24.715	-23.087	12.156	-4.788	-8.996	-0.080
221	B	224	SER	0	-0.028	-0.042	2.372	-1.748	1.291	1.063	-1.391	-2.711	-0.004
222	B	225	TYR	0	-0.028	-0.012	3.373	2.180	2.135	0.004	0.340	-0.299	0.000
223	B	226	ILE	0	-0.001	0.022	6.776	-0.589	-0.589	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.026	-0.025	6.928	0.561	0.561	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.088	0.036	9.175	0.362	0.362	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.048	0.035	9.451	-0.168	-0.168	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.012	-0.038	9.882	-0.346	-0.346	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.048	-0.018	11.983	-0.151	-0.151	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.007	-0.009	13.327	-0.117	-0.117	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.013	0.000	11.658	-0.137	-0.137	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.755	-0.843	14.853	-0.095	-0.095	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.784	0.890	17.822	-0.190	-0.190	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.012	0.003	15.977	-0.034	-0.034	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.034	-0.007	15.223	-0.057	-0.057	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.820	-0.902	19.906	-0.193	-0.193	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.020	-0.002	22.324	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.025	-0.013	18.165	-0.039	-0.039	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.004	0.008	22.526	-0.022	-0.022	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.022	0.002	19.799	0.017	0.017	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.745	0.851	21.097	0.304	0.304	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.811	0.898	13.803	-0.074	-0.074	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.746	0.859	14.330	0.771	0.771	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.006	-0.003	13.750	0.077	0.077	0.000	0.000	0.000	0.000
244	B	247	PHE	0	-0.003	-0.009	11.036	0.122	0.122	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.787	-0.863	11.929	-0.785	-0.785	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.021	-0.035	13.267	0.196	0.196	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.004	-0.011	16.141	-0.140	-0.140	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.041	0.029	18.865	0.079	0.079	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.831	0.893	21.392	0.304	0.304	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.022	0.027	17.886	-0.044	-0.044	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.040	-0.025	22.600	-0.014	-0.014	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.788	-0.879	23.979	-0.331	-0.331	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.026	0.019	20.471	-0.013	-0.013	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.041	-0.001	20.088	-0.045	-0.045	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.083	-0.050	21.615	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.026	0.008	18.569	0.030	0.030	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.024	0.014	21.023	-0.038	-0.038	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.806	-0.923	19.550	-0.795	-0.795	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.040	-0.011	16.022	0.084	0.084	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.063	-0.030	17.656	-0.118	-0.118	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.064	0.022	14.746	0.046	0.046	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.030	0.027	18.072	0.001	0.001	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.009	0.000	14.833	0.140	0.140	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.022	0.000	18.803	-0.032	-0.032	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.044	-0.024	21.286	0.003	0.003	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.883	0.953	21.691	0.437	0.437	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.768	-0.867	21.285	-0.366	-0.366	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.048	-0.028	16.385	-0.038	-0.038	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.006	-0.004	17.373	-0.037	-0.037	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.014	0.003	11.822	-0.062	-0.062	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.021	0.009	16.285	0.128	0.128	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.011	-0.010	15.911	-0.152	-0.152	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.009	-0.016	15.582	-0.111	-0.111	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.715	-0.824	12.074	-1.385	-1.385	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.014	-0.036	10.781	-0.373	-0.373	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.023	0.006	12.365	-0.022	-0.022	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.024	0.014	8.020	0.032	0.032	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.002	-0.024	13.985	0.110	0.110	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.761	-0.858	17.453	-0.486	-0.486	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.018	-0.029	18.928	0.105	0.105	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.062	0.025	21.840	-0.039	-0.039	0.000	0.000	0.000	0.000
282	B	285	SER	0	0.004	0.008	24.571	0.047	0.047	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.027	0.003	25.649	-0.018	-0.018	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.889	0.937	26.877	0.227	0.227	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.817	0.901	21.179	0.488	0.488	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.007	0.001	20.084	0.010	0.010	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.054	0.022	12.409	0.127	0.127	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.021	0.022	13.807	-0.038	-0.038	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.007	0.012	8.395	-0.081	-0.081	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.021	0.007	9.353	-0.517	-0.517	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.036	-0.023	8.971	0.196	0.196	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.015	0.013	10.218	0.057	0.057	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.009	-0.018	3.372	-1.117	0.037	0.385	-0.277	-1.263	-0.002
294	B	298	ASP	-1	-0.838	-0.884	6.398	1.737	1.737	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.015	0.002	2.541	-2.555	0.085	1.603	-0.997	-3.246	0.010
296	B	300	PRO	0	0.038	0.020	2.784	-3.988	-1.723	2.417	-1.034	-3.647	0.010
297	B	301	PRO	0	0.012	0.019	4.958	2.631	2.896	-0.001	-0.005	-0.259	0.000
298	B	302	PRO	0	-0.015	-0.014	5.774	-0.042	-0.042	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.011	-0.001	1.816	-13.567	-15.381	8.727	-3.258	-3.655	0.033
300	B	304	GLY	0	0.006	0.004	4.813	-2.680	-2.564	-0.001	-0.010	-0.106	0.000
301	B	305	PRO	0	-0.023	-0.028	6.967	-0.574	-0.574	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.051	-0.035	5.933	-0.422	-0.422	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.056	0.029	7.782	0.145	0.145	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.019	0.007	5.235	0.908	0.908	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.027	-0.020	7.386	-0.317	-0.317	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.066	0.038	5.421	-0.221	-0.221	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.011	-0.014	2.547	1.619	1.930	0.720	-0.302	-0.729	-0.001
308	B	312	THR	0	-0.048	-0.049	4.635	1.095	1.110	0.000	-0.016	0.001	0.000
309	B	313	PHE	0	-0.031	-0.015	7.906	0.742	0.742	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.025	-0.014	5.343	0.344	0.344	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.836	0.938	5.805	3.331	3.331	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.784	0.906	9.122	1.453	1.453	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.036	-0.028	11.481	0.327	0.327	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.074	0.056	11.302	-0.311	-0.311	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.021	-0.021	10.549	0.082	0.082	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.816	-0.873	12.552	-0.871	-0.871	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.007	0.000	9.107	0.107	0.107	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.755	-0.863	14.471	-0.407	-0.407	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.828	0.883	13.645	0.559	0.559	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.826	0.910	17.278	0.411	0.411	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.080	-0.063	20.183	0.100	0.100	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.029	-0.004	17.046	0.153	0.153	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.806	0.911	17.157	0.600	0.600	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.029	0.017	11.537	-0.092	-0.092	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.008	-0.008	15.826	0.153	0.153	0.000	0.000	0.000	0.000
326	B	330	PHE	0	0.022	-0.005	11.801	-0.166	-0.166	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.018	0.012	15.793	0.164	0.164	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.015	0.002	15.638	-0.144	-0.144	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.010	-0.002	12.775	0.052	0.052	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.035	-0.003	14.588	-0.279	-0.279	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0N0 )