FMO DATABASE

FMODB ID: P2LVR

Calculation Name: 4GJD-A-Xray37

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: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	0N0=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5273529.788808
FMO2-HF: Nuclear repulsion	5142067.680547
FMO2-HF: Total energy	-131462.10826
FMO2-MP2: Total energy	-131841.967622

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.
-416.739	-364.647	118.607	-55.121	-115.577	0.281

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

Summations of interaction energy for fragment #331(A: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.
-416.739	-364.647	118.607	-55.121	-115.577	-0.281

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.722 / q_NPA : 0.851

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	0.782	0.884	18.890	14.688	14.688	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.050	0.021	15.556	-0.425	-0.425	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.017	0.020	12.037	0.571	0.571	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.021	0.008	12.085	-0.711	-0.711	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.058	-0.024	6.146	-0.601	-0.601	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.002	0.004	8.795	1.472	1.472	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.034	-0.003	6.774	-2.002	-2.002	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.050	0.012	6.122	1.694	1.694	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.017	0.007	6.781	-1.432	-1.432	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.814	-0.916	6.724	-20.563	-20.563	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.094	-0.054	4.258	-3.064	-2.737	0.000	-0.053	-0.275	0.000
12	A	13	GLN	0	-0.011	-0.019	2.193	-11.363	-7.442	5.179	-3.357	-5.744	-0.010
13	A	14	TYR	0	0.010	0.023	2.125	-3.894	-4.116	4.522	-0.022	-4.277	0.014
14	A	15	TYR	0	-0.044	-0.048	3.883	-2.992	-2.470	0.009	-0.127	-0.404	0.000
15	A	16	GLY	0	0.064	0.025	6.303	1.682	1.682	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.983	-0.977	10.025	-16.321	-16.321	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.056	-0.025	11.927	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.004	0.005	14.865	0.346	0.346	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.023	-0.016	13.044	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.056	0.025	17.689	0.330	0.330	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.081	-0.026	21.115	0.065	0.065	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.020	-0.004	24.845	0.320	0.320	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.004	-0.005	20.933	-0.230	-0.230	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.020	0.019	18.548	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.005	-0.014	16.481	-0.487	-0.487	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.018	0.012	12.036	0.194	0.194	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.882	0.953	8.814	16.920	16.920	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.010	-0.026	7.629	-0.531	-0.531	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.053	0.033	2.177	-1.788	-1.385	4.819	-1.078	-4.144	-0.003
30	A	31	PHE	0	-0.007	0.004	4.873	-1.540	-1.305	-0.001	-0.015	-0.221	0.000
31	A	32	ASP	-1	-0.708	-0.816	1.767	-143.933	-142.368	15.211	-9.109	-7.666	-0.106
32	A	33	THR	0	0.005	0.008	4.582	0.488	0.696	-0.001	-0.014	-0.192	0.000
33	A	34	GLY	0	0.029	0.011	2.155	10.021	9.879	2.010	-0.737	-1.131	-0.005
34	A	35	SER	0	-0.095	-0.080	2.449	6.983	7.972	2.215	-0.437	-2.767	-0.021
35	A	36	SER	0	0.038	-0.014	4.497	1.750	1.901	0.000	-0.022	-0.129	0.000
36	A	37	ASN	0	-0.024	-0.008	7.257	2.268	2.268	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.033	0.026	6.833	-3.049	-3.049	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.025	-0.020	3.088	2.787	3.868	0.051	-0.239	-0.892	0.001
39	A	40	VAL	0	0.040	0.027	7.823	-1.361	-1.361	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.031	0.018	9.331	0.485	0.485	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.004	-0.011	11.331	0.774	0.774	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.026	-0.043	14.860	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.906	0.951	17.811	12.862	12.862	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.052	-0.004	10.016	-0.160	-0.160	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.004	0.005	16.179	0.578	0.578	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.916	0.945	15.994	12.031	12.031	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.003	-0.001	17.170	0.105	0.105	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.061	-0.051	11.778	-0.332	-0.332	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.000	-0.013	11.306	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.074	0.036	8.109	0.225	0.225	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.061	-0.026	13.003	0.749	0.749	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.063	-0.036	11.266	0.705	0.705	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.002	-0.003	6.849	0.591	0.591	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.846	0.920	11.569	15.427	15.427	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.052	-0.029	13.339	-0.668	-0.668	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.015	-0.006	15.253	0.338	0.338	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.804	-0.877	16.906	-11.788	-11.788	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.008	-0.007	20.188	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.075	-0.051	21.855	0.379	0.379	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.922	-0.944	23.318	-10.417	-10.417	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.072	-0.060	21.973	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.020	-0.012	24.276	0.023	0.023	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.048	-0.035	22.784	0.304	0.304	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.036	-0.018	18.780	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.821	0.899	21.824	12.916	12.916	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.021	0.036	19.786	-0.247	-0.247	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.825	0.880	19.029	13.098	13.098	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.026	0.037	20.208	0.229	0.229	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.026	-0.020	17.875	0.275	0.275	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.879	-0.927	16.877	-14.100	-14.100	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.044	-0.022	10.592	-0.444	-0.444	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.035	-0.025	9.072	0.408	0.408	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.034	-0.009	6.007	-0.597	-0.597	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.959	0.971	3.626	24.416	24.857	0.003	-0.045	-0.400	0.000
75	A	77	TYR	0	0.034	0.017	2.199	-15.199	-8.124	9.838	-3.889	-13.024	0.002
76	A	78	SER	0	-0.028	-0.017	2.177	-16.651	-10.926	13.505	-6.618	-12.613	0.027
77	A	79	THR	0	0.013	0.010	2.562	-5.719	-2.153	2.423	-0.209	-5.779	0.015
78	A	80	GLY	0	0.049	0.021	4.779	0.951	1.315	-0.001	-0.016	-0.347	0.000
79	A	81	THR	0	-0.088	-0.050	5.036	-2.591	-2.411	-0.001	-0.008	-0.172	0.000
80	A	82	VAL	0	0.014	0.026	5.131	1.282	1.282	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.031	-0.041	7.574	-0.983	-0.983	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.076	0.044	11.151	0.213	0.213	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.002	0.010	13.783	0.300	0.300	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.033	-0.010	13.337	-0.558	-0.558	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.049	-0.051	15.718	1.230	1.230	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.016	-0.004	16.653	-0.396	-0.396	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.691	-0.796	18.216	-12.085	-12.085	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.006	-0.008	19.117	-0.463	-0.463	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.010	0.002	13.911	-0.290	-0.290	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.040	-0.023	18.007	0.396	0.396	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.031	0.003	14.087	-0.608	-0.608	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.066	0.036	16.902	0.245	0.245	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.033	-0.012	18.156	0.588	0.588	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.022	-0.004	18.999	0.607	0.607	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	0.011	20.046	-0.647	-0.647	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.009	0.013	17.190	0.338	0.338	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.016	0.004	19.518	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.015	-0.016	13.912	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.022	-0.009	15.729	0.781	0.781	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.024	-0.013	11.840	-1.271	-1.271	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.028	0.000	10.690	1.099	1.099	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.727	-0.824	11.128	-14.624	-14.624	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.019	-0.006	7.958	0.277	0.277	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.022	-0.006	11.324	0.502	0.502	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.872	-0.897	12.000	-14.759	-14.759	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.021	0.007	6.257	-0.964	-0.964	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.005	0.009	6.877	0.918	0.918	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.030	0.004	6.992	-0.854	-0.854	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.012	0.016	5.893	-0.684	-0.684	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.019	-0.008	2.425	-1.288	0.342	1.707	-0.895	-2.442	0.008
111	A	113	PHE	0	0.052	-0.003	2.604	-8.460	-3.999	1.218	-1.708	-3.971	-0.019
112	A	114	MET	0	-0.014	0.007	4.011	-0.023	0.142	0.000	0.002	-0.167	0.000
113	A	115	LEU	0	-0.052	-0.014	2.524	0.236	1.256	0.326	-0.262	-1.084	-0.001
114	A	116	ALA	0	-0.016	0.013	3.226	-2.538	-1.362	0.209	-0.378	-1.007	0.002
115	A	117	GLU	-1	-0.781	-0.851	4.756	-16.166	-16.064	0.000	-0.012	-0.089	0.000
116	A	118	PHE	0	-0.053	-0.022	2.380	-2.894	0.184	1.233	-0.853	-3.457	0.001
117	A	119	ASP	-1	-0.785	-0.900	7.658	-18.356	-18.356	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.019	0.000	6.654	0.273	0.273	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.067	-0.017	2.070	-2.325	-3.176	4.831	-0.838	-3.142	0.003
120	A	122	VAL	0	0.009	-0.005	5.278	3.468	3.561	-0.001	-0.007	-0.085	0.000
121	A	123	GLY	0	-0.001	0.005	6.421	-3.433	-3.433	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.039	-0.028	6.974	5.863	5.863	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.031	0.023	7.698	2.012	2.012	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.012	0.009	8.467	3.384	3.384	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.021	0.028	10.682	-1.629	-1.629	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.875	-0.932	12.279	-18.320	-18.320	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.013	0.011	5.524	1.942	1.942	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.039	0.011	8.476	-2.249	-2.249	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.010	0.000	7.289	2.597	2.597	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.024	0.000	11.068	0.244	0.244	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.802	0.890	13.866	18.208	18.208	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.007	0.003	12.802	0.863	0.863	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.034	0.011	13.783	-1.215	-1.215	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.033	0.033	11.608	0.111	0.111	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.062	0.029	11.890	1.469	1.469	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.019	0.000	13.530	1.249	1.249	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.760	-0.839	14.688	-19.058	-19.058	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.003	-0.004	16.649	1.874	1.874	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.006	-0.001	16.021	0.898	0.898	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.015	-0.011	17.980	0.844	0.844	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.093	-0.054	21.108	0.920	0.920	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.043	-0.035	22.569	0.330	0.330	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.006	0.008	24.072	0.421	0.421	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.062	-0.017	22.180	0.266	0.266	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.052	-0.024	19.387	-0.580	-0.580	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.817	0.908	22.410	13.485	13.485	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.770	-0.885	22.085	-12.912	-12.912	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.837	-0.899	20.358	-14.236	-14.236	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.026	-0.020	17.317	-0.837	-0.837	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.003	-0.002	10.565	0.526	0.526	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.004	-0.024	12.930	-0.566	-0.566	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.018	-0.013	6.205	-0.213	-0.213	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.047	-0.038	9.342	0.234	0.234	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.022	-0.032	2.885	0.357	1.475	0.434	-0.474	-1.079	-0.004
155	A	157	ASN	0	0.048	0.045	7.381	0.620	0.620	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.805	0.861	8.389	15.312	15.312	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.804	-0.911	10.264	-16.854	-16.854	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.035	-0.022	11.224	1.010	1.010	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.865	-0.917	13.215	-12.199	-12.199	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.132	-0.061	14.206	0.291	0.291	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.013	-0.017	14.618	0.673	0.673	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.030	-0.008	15.309	-0.130	-0.130	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.064	-0.049	15.735	0.722	0.722	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.041	-0.001	12.405	-0.414	-0.414	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.078	0.045	9.926	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.041	-0.003	8.152	-1.232	-1.232	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.078	-0.054	9.223	0.624	0.624	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.013	0.026	7.972	-1.175	-1.175	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.026	-0.010	11.447	1.463	1.463	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.024	0.006	13.508	-0.899	-0.899	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.039	0.004	16.609	1.089	1.089	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.022	-0.014	18.662	0.848	0.848	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.031	-0.022	16.780	-0.849	-0.849	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.804	-0.887	16.437	-13.269	-13.269	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.004	-0.001	17.594	-0.290	-0.290	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.039	-0.015	18.907	0.437	0.437	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.050	-0.044	14.050	0.160	0.160	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.019	-0.008	15.013	-0.576	-0.576	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.855	-0.907	17.274	-11.141	-11.141	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.005	-0.001	19.963	-0.372	-0.372	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.045	-0.027	22.310	0.059	0.059	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.042	0.022	15.887	-0.201	-0.201	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.086	-0.028	19.829	1.289	1.289	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.004	-0.013	19.233	-0.548	-0.548	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.028	-0.012	16.887	0.793	0.793	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.031	-0.024	17.406	-0.347	-0.347	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.049	-0.017	12.532	-0.334	-0.334	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.044	-0.006	13.396	1.011	1.011	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.821	0.903	7.994	21.319	21.319	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.007	-0.011	12.073	-1.730	-1.730	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.023	-0.001	12.551	0.767	0.767	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.006	-0.020	6.804	-1.803	-1.803	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.015	-0.010	7.802	3.402	3.402	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.022	-0.020	7.365	-1.515	-1.515	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.014	0.008	10.463	1.917	1.917	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.013	-0.034	13.400	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.018	-0.001	12.488	-0.257	-0.257	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.883	0.931	16.370	12.964	12.964	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.064	0.034	18.145	0.739	0.739	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.036	-0.030	14.847	-0.699	-0.699	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.030	-0.014	18.318	0.378	0.378	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.049	0.034	20.571	-0.629	-0.629	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.005	0.010	22.708	0.658	0.658	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.039	-0.020	24.343	-0.336	-0.336	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.048	-0.030	26.011	0.328	0.328	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.004	-0.031	21.307	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.004	0.004	22.562	0.190	0.190	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.014	0.009	16.852	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.057	0.016	13.420	-0.821	-0.821	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.750	-0.891	16.747	-13.309	-13.309	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.942	-0.973	16.219	-14.636	-14.636	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.032	0.000	18.392	0.212	0.212	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.004	-0.004	9.984	-0.252	-0.252	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.052	0.022	9.939	-0.665	-0.665	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.023	-0.012	3.852	0.025	0.852	0.037	-0.166	-0.697	0.000
216	A	219	VAL	0	0.019	0.007	7.766	-2.180	-2.180	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.765	-0.877	1.773	-146.674	-146.677	16.929	-9.238	-7.687	-0.116
218	A	221	THR	0	0.034	0.001	4.465	-3.725	-3.309	0.000	-0.052	-0.363	0.000
219	A	222	GLY	0	0.045	0.041	2.375	5.077	6.626	3.798	-1.892	-3.455	-0.016
220	A	223	ALA	0	-0.048	-0.019	2.136	-30.906	-27.440	11.387	-5.370	-9.484	-0.085
221	A	224	SER	0	-0.019	-0.033	2.369	2.540	5.924	1.253	-1.592	-3.045	-0.006
222	A	225	TYR	0	-0.018	-0.012	3.353	5.560	5.496	0.007	0.363	-0.306	0.000
223	A	226	ILE	0	-0.024	0.014	6.804	-3.828	-3.828	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.031	-0.024	6.585	0.634	0.634	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.093	0.037	8.934	0.138	0.138	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.032	0.012	9.359	-0.569	-0.569	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.006	-0.033	10.303	0.388	0.388	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.023	0.028	12.389	0.043	0.043	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.027	-0.012	13.196	0.783	0.783	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.034	-0.027	11.686	0.382	0.382	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.916	-0.968	14.811	-13.440	-13.440	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.842	0.910	17.439	13.705	13.705	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.003	0.016	15.757	0.303	0.303	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.037	-0.020	15.532	0.489	0.489	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.981	-0.977	19.724	-11.053	-11.053	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.006	-0.004	22.165	0.348	0.348	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.004	0.004	18.412	0.241	0.241	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.031	-0.001	22.820	0.170	0.170	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.018	-0.003	19.473	0.238	0.238	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.838	0.894	19.948	12.736	12.736	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.846	0.922	13.998	16.108	16.108	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.762	0.851	13.827	16.622	16.622	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.002	0.004	15.480	-0.324	-0.324	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.006	-0.011	10.903	-0.233	-0.233	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.705	-0.801	11.136	-18.005	-18.005	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.055	0.004	11.680	1.543	1.543	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.034	-0.004	14.960	-0.377	-0.377	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.048	0.032	17.827	0.436	0.436	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.821	0.880	21.020	10.820	10.820	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.033	0.008	17.792	0.052	0.052	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.006	-0.015	22.725	0.008	0.008	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.789	-0.870	23.532	-11.090	-11.090	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.031	0.022	20.415	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.041	0.005	20.486	-0.248	-0.248	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.053	-0.019	22.087	0.134	0.134	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.030	0.006	18.816	0.231	0.231	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.011	0.009	22.099	0.025	0.025	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.813	-0.928	19.919	-13.800	-13.800	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.032	0.000	16.318	0.189	0.189	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.035	-0.021	17.897	-0.428	-0.428	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.063	0.023	14.000	-0.623	-0.623	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.013	-0.003	18.006	0.550	0.550	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.019	-0.005	14.230	0.145	0.145	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.050	0.020	18.330	0.583	0.583	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.055	-0.040	20.698	0.723	0.723	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.858	0.931	21.913	12.664	12.664	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.746	-0.869	21.350	-14.566	-14.566	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.050	-0.009	16.609	0.400	0.400	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.010	-0.003	17.693	-0.547	-0.547	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.050	-0.005	12.059	0.026	0.026	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.038	-0.004	16.663	0.402	0.402	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.000	-0.009	16.631	-0.854	-0.854	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.003	-0.012	16.363	-0.603	-0.603	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.752	-0.832	13.439	-16.131	-16.131	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.055	-0.053	11.768	-1.704	-1.704	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.035	-0.002	12.917	-0.578	-0.578	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.026	0.021	8.116	0.275	0.275	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.008	-0.016	14.181	0.312	0.312	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.758	-0.874	15.788	-14.325	-14.325	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.040	-0.034	18.604	0.661	0.661	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.082	0.044	22.010	-0.265	-0.265	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.007	0.007	24.766	0.421	0.421	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.028	0.007	25.577	-0.300	-0.300	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.913	0.945	26.919	8.652	8.652	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.827	0.899	18.010	13.057	13.057	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.011	0.002	19.206	0.116	0.116	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.014	0.002	11.575	0.304	0.304	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.007	0.010	13.999	0.295	0.295	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.002	0.008	8.668	-1.110	-1.110	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.014	0.002	9.565	-2.027	-2.027	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.044	-0.023	9.279	1.428	1.428	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.017	0.013	10.116	-0.551	-0.551	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.027	-0.025	3.275	-3.533	-2.357	0.387	-0.312	-1.251	-0.005
294	A	298	ASP	-1	-0.803	-0.867	6.149	-19.657	-19.657	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.032	-0.006	2.343	-3.355	-0.769	2.493	-1.061	-4.018	0.009
296	A	300	PRO	0	0.026	0.015	2.679	-0.650	1.345	2.719	-0.919	-3.795	0.006
297	A	301	PRO	0	0.016	0.024	5.100	0.367	0.606	-0.001	-0.006	-0.233	0.000
298	A	302	PRO	0	-0.012	-0.014	5.769	-0.618	-0.618	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.002	-0.010	1.809	-8.277	-10.803	9.288	-3.167	-3.595	0.029
300	A	304	GLY	0	0.014	0.014	4.767	-1.093	-0.954	-0.001	-0.009	-0.129	0.000
301	A	305	PRO	0	-0.009	-0.023	6.909	0.532	0.532	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.044	-0.033	5.633	0.831	0.831	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.077	0.047	7.430	-0.969	-0.969	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.048	-0.011	4.970	-1.105	-0.965	-0.001	-0.003	-0.136	0.000
305	A	309	LEU	0	-0.023	-0.013	7.114	1.742	1.742	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.068	0.034	5.351	-1.271	-1.271	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.001	-0.017	2.623	5.181	5.546	0.574	-0.262	-0.677	-0.001
308	A	312	THR	0	-0.054	-0.046	4.707	2.526	2.548	0.000	-0.015	-0.006	0.000
309	A	313	PHE	0	-0.004	-0.001	7.955	2.368	2.368	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.023	-0.007	5.232	1.638	1.638	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.873	0.948	5.714	25.712	25.712	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.797	0.901	9.083	16.762	16.762	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.028	-0.018	11.334	1.699	1.699	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.107	0.069	11.100	-1.759	-1.759	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.040	-0.028	10.558	0.167	0.167	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.787	-0.861	12.465	-15.909	-15.909	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.005	-0.012	9.382	-0.384	-0.384	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.721	-0.844	14.560	-14.757	-14.757	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.809	0.862	13.257	20.611	20.611	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.862	0.935	16.916	12.980	12.980	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.092	-0.079	20.631	0.937	0.937	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.033	0.001	17.267	-0.458	-0.458	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.802	0.901	17.291	15.658	15.658	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.038	0.026	11.307	-0.921	-0.921	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.007	-0.015	15.582	1.368	1.368	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.000	0.004	11.786	-1.035	-1.035	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.031	0.020	15.583	1.127	1.127	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.022	0.001	15.447	-0.917	-0.917	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.006	-0.008	12.399	0.267	0.267	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.046	0.061	14.312	-2.609	-2.609	0.000	0.000	0.000	0.000

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