FMO DATABASE

FMODB ID: PKRK3

Calculation Name: 2IKO-A-Xray2

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine

ligand 3-letter code: 7IG

PDB ID: 2IKO

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2018-02-20

Reference:

DOI:

Apendix: None

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
LigandResidueName	7IG
LigandFragmentNumber	331
LigandCharge	7IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5172743.527998
FMO2-HF: Nuclear repulsion	5042251.78351
FMO2-HF: Total energy	-130491.744488
FMO2-MP2: Total energy	-130869.14646

3D Structure

Snapshot

Ligand structure

7IG

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.
-315.398	-280.857	65.594	-35.504	-64.632	0.221

Interactive mode: IFIE and PIEDA for fragment #331(A:601:7IG)

Summations of interaction energy for fragment #331(A:601:7IG)

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.
-315.398	-280.857	65.594	-35.504	-64.632	-0.221

Interaction energy analysis for fragmet #331(A:601:7IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.860

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	3	SER	1	0.819	0.899	18.755	14.952	14.952	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.030	0.035	17.427	-0.484	-0.484	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.003	0.004	12.795	0.532	0.532	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.019	0.007	14.660	-0.611	-0.611	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.045	-0.018	9.838	-0.752	-0.752	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.025	-0.015	11.895	1.853	1.853	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.027	-0.004	11.150	-3.048	-3.048	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.040	0.013	5.212	1.239	1.239	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.046	0.020	6.471	-1.365	-1.365	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.799	-0.904	9.760	-19.851	-19.851	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.096	-0.042	6.301	-2.088	-2.088	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.000	0.025	3.184	-6.146	-5.001	0.078	-0.307	-0.916	-0.002
13	A	15	TYR	0	0.021	0.014	6.501	3.161	3.161	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.007	-0.006	6.830	-2.447	-2.447	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.058	0.024	8.293	2.422	2.422	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-1.003	-0.986	10.217	-17.367	-17.367	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.022	-0.006	10.640	0.169	0.169	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.017	0.007	13.540	0.200	0.200	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.018	-0.013	12.656	-0.098	-0.098	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.040	0.022	17.104	0.256	0.256	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.103	-0.031	20.674	0.119	0.119	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.029	-0.014	24.152	0.320	0.320	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.005	-0.003	19.801	-0.265	-0.265	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.024	0.026	17.687	-0.311	-0.311	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.001	-0.006	15.655	-0.608	-0.608	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.028	0.013	10.623	0.049	0.049	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.982	1.006	9.515	20.085	20.085	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.004	-0.006	6.214	-1.480	-1.480	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.055	0.032	2.359	0.373	0.982	1.583	-0.371	-1.820	0.000
30	A	32	PHE	0	-0.003	0.002	4.505	-0.716	-0.566	-0.001	-0.009	-0.141	0.000
31	A	33	ASP	-1	-0.693	-0.792	1.662	-130.057	-134.568	24.613	-11.224	-8.877	-0.122
32	A	34	THR	0	0.005	-0.003	4.596	0.206	0.367	-0.001	-0.024	-0.136	0.000
33	A	35	GLY	0	-0.001	0.008	2.475	7.531	8.157	0.454	-0.406	-0.675	0.000
34	A	36	SER	0	-0.090	-0.070	3.071	7.735	9.261	0.026	-0.488	-1.064	-0.001
35	A	37	SER	0	0.035	-0.005	5.092	0.999	1.048	-0.001	-0.002	-0.047	0.000
36	A	38	ASN	0	-0.024	-0.005	7.430	2.501	2.501	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.038	0.027	6.992	-3.225	-3.225	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.028	-0.014	4.299	3.605	4.090	-0.001	-0.028	-0.456	0.000
39	A	41	VAL	0	0.038	0.027	8.068	-2.019	-2.019	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.041	0.023	9.533	0.870	0.870	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.001	0.000	12.125	1.126	1.126	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.035	0.011	15.594	0.179	0.179	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.922	0.952	18.269	13.634	13.634	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.051	-0.010	9.809	-0.605	-0.605	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.009	0.013	16.024	0.579	0.579	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.939	0.948	16.025	13.478	13.478	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.005	-0.003	17.064	0.070	0.070	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.023	-0.003	11.708	-0.407	-0.407	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.019	-0.011	12.195	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.053	0.019	8.064	0.212	0.212	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.078	-0.033	12.716	0.691	0.691	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.031	-0.022	10.550	0.858	0.858	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.006	0.027	6.268	-0.467	-0.467	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.835	0.920	11.555	17.609	17.609	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.066	-0.040	13.408	-0.989	-0.989	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.040	-0.014	15.099	0.697	0.697	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.862	-0.946	16.736	-12.628	-12.628	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.007	-0.002	20.458	0.342	0.342	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.072	-0.033	21.907	0.500	0.500	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.911	-0.937	23.268	-11.249	-11.249	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.106	-0.077	22.009	0.170	0.170	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.007	-0.011	24.148	0.018	0.018	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.082	-0.059	22.838	0.400	0.400	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.008	0.015	20.540	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.859	0.931	22.345	11.971	11.971	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.015	0.010	21.989	-0.498	-0.498	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.005	-0.005	19.978	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.004	0.000	20.262	0.517	0.517	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.058	-0.026	18.553	0.259	0.259	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.916	-0.953	17.568	-14.997	-14.997	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.063	-0.039	11.536	-0.307	-0.307	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.019	-0.008	10.527	0.176	0.176	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.015	-0.007	6.829	0.501	0.501	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.947	0.965	6.667	21.234	21.234	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.046	0.029	2.422	-6.776	-0.863	3.666	-1.984	-7.595	-0.001
76	A	79	SER	0	0.002	-0.005	2.223	-1.292	-0.442	2.354	-1.058	-2.146	-0.009
77	A	80	THR	0	0.011	0.005	1.781	-7.499	-2.963	9.400	-5.006	-8.931	0.007
78	A	81	GLY	0	0.020	0.010	3.843	0.906	1.703	0.009	-0.118	-0.687	0.000
79	A	82	THR	0	-0.045	-0.025	4.207	-2.339	-2.077	0.000	-0.046	-0.217	0.000
80	A	83	VAL	0	0.015	0.021	5.168	0.759	0.759	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.017	0.003	7.737	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.055	0.029	11.496	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.022	0.008	14.270	0.541	0.541	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.010	0.002	14.127	-0.700	-0.700	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.028	-0.032	16.251	1.290	1.290	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.010	0.006	17.130	-0.297	-0.297	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.672	-0.789	18.657	-12.984	-12.984	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.026	-0.021	19.212	-0.423	-0.423	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.018	0.005	13.509	-0.328	-0.328	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.051	-0.024	17.064	0.348	0.348	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.060	0.016	13.263	-0.880	-0.880	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.045	0.021	15.860	0.447	0.447	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.040	-0.025	18.047	0.552	0.552	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.013	0.011	18.518	0.674	0.674	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.007	0.004	19.259	-0.553	-0.553	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.004	-0.001	17.113	0.525	0.525	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.017	0.009	18.978	-0.269	-0.269	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.007	0.008	13.723	0.535	0.535	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.029	-0.020	16.265	0.615	0.615	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.022	-0.015	12.020	-1.256	-1.256	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.001	-0.011	11.309	1.254	1.254	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.742	-0.854	11.999	-16.431	-16.431	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.030	-0.017	8.871	0.610	0.610	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.012	-0.028	12.158	0.565	0.565	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.959	-0.971	11.859	-16.325	-16.325	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.023	0.004	6.844	-1.030	-1.030	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.012	-0.004	6.453	1.153	1.153	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.042	0.013	6.515	-1.926	-1.926	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.018	0.027	6.284	-0.898	-0.898	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.007	-0.015	2.045	-0.818	0.656	5.948	-2.162	-5.260	0.008
111	A	114	PHE	0	0.023	-0.019	2.694	-8.438	-4.598	2.071	-1.485	-4.425	-0.012
112	A	115	MET	0	0.013	0.021	4.367	0.731	0.943	0.000	-0.012	-0.200	0.000
113	A	116	LEU	0	-0.071	-0.026	2.584	-0.574	1.812	1.665	-1.251	-2.799	0.008
114	A	117	ALA	0	-0.042	-0.007	2.325	-8.178	-5.102	1.109	-1.688	-2.496	-0.019
115	A	118	GLU	-1	-0.902	-0.962	3.506	-18.082	-17.942	0.037	-0.016	-0.161	0.000
116	A	119	PHE	0	-0.120	-0.052	2.744	-2.897	0.225	1.456	-0.885	-3.694	0.002
117	A	120	ASP	-1	-0.788	-0.907	6.823	-22.428	-22.428	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.021	-0.007	6.155	0.104	0.104	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.075	-0.028	2.158	-3.909	-4.148	3.620	-0.618	-2.763	-0.006
120	A	123	VAL	0	0.016	0.005	4.595	4.609	4.790	-0.001	-0.018	-0.163	0.000
121	A	124	GLY	0	-0.003	0.008	5.968	-2.913	-2.913	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.065	-0.041	6.823	5.252	5.252	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.032	0.015	7.662	2.140	2.140	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.032	0.001	8.585	2.239	2.239	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.046	0.026	11.659	-1.332	-1.332	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.906	-0.955	14.038	-17.960	-17.960	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.071	-0.032	9.593	1.965	1.965	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.005	0.011	10.513	-2.125	-2.125	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.015	-0.010	10.341	2.069	2.069	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.005	-0.012	12.840	0.228	0.228	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.882	0.936	15.695	15.899	15.899	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.007	0.021	13.729	0.892	0.892	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.024	0.002	14.710	-0.931	-0.931	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.045	0.037	11.839	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.055	0.022	11.626	1.296	1.296	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.032	0.008	13.508	1.218	1.218	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.862	-0.935	15.180	-17.739	-17.739	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.009	-0.016	17.118	1.822	1.822	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.029	-0.016	15.892	0.853	0.853	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.032	-0.013	17.738	0.691	0.691	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.068	-0.037	21.005	0.875	0.875	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.093	-0.054	22.094	0.628	0.628	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.021	0.007	24.718	0.461	0.461	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.023	-0.015	23.145	0.394	0.394	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.055	-0.022	18.886	0.116	0.116	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.942	0.974	23.491	11.341	11.341	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.923	-0.960	22.031	-12.664	-12.664	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.896	-0.944	19.806	-14.263	-14.263	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.002	-0.008	17.091	-0.544	-0.544	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.023	-0.010	10.278	0.163	0.163	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.042	-0.079	14.662	-0.535	-0.535	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.011	-0.015	8.109	-0.346	-0.346	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.025	0.014	13.438	0.427	0.427	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.029	-0.037	6.779	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.017	0.020	13.718	0.887	0.887	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.941	0.955	15.211	14.303	14.303	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.853	-0.921	13.706	-17.487	-17.487	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.091	-0.063	16.259	1.079	1.079	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.904	-0.944	17.968	-12.866	-12.866	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.069	-0.026	20.071	0.556	0.556	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.041	0.000	20.792	-0.505	-0.505	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.075	-0.036	21.826	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.010	0.016	20.058	0.200	0.200	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.005	0.012	17.958	-0.330	-0.330	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.066	0.024	14.908	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.060	0.006	13.562	-0.980	-0.980	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.036	-0.021	14.070	0.668	0.668	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.014	0.040	10.457	-0.481	-0.481	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.022	-0.016	13.763	1.144	1.144	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.007	-0.019	13.569	-0.534	-0.534	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.016	-0.013	17.240	0.890	0.890	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.004	-0.006	19.356	0.871	0.871	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.069	0.074	19.026	-1.296	-1.296	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.888	-0.945	20.220	-12.810	-12.810	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.019	-0.024	21.947	-0.212	-0.212	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.080	-0.033	23.704	0.613	0.613	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.027	-0.013	19.804	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.005	0.017	21.031	-0.621	-0.621	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.955	-0.968	22.956	-10.954	-10.954	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.029	-0.020	25.053	-0.247	-0.247	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.043	-0.027	26.161	-0.114	-0.114	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.044	0.025	18.656	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.072	-0.035	21.580	1.134	1.134	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.047	-0.033	19.434	-0.282	-0.282	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.046	-0.013	17.102	0.741	0.741	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.002	-0.010	17.864	-0.878	-0.878	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.041	-0.012	13.577	-0.319	-0.319	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.052	-0.016	14.650	0.979	0.979	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.931	0.956	14.736	18.985	18.985	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.017	0.010	15.299	-1.138	-1.138	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.061	0.012	13.844	0.517	0.517	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.017	-0.029	9.268	-1.800	-1.800	0.000	0.000	0.000	0.000
193	A	196	TRP	0	0.006	0.016	8.031	2.807	2.807	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.057	-0.040	9.514	-0.972	-0.972	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.028	0.013	11.495	1.567	1.567	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.008	-0.016	14.558	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.051	-0.014	14.475	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.895	0.927	17.710	12.501	12.501	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.079	0.035	20.196	0.563	0.563	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.008	0.002	17.069	-0.537	-0.537	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.029	-0.008	20.295	0.417	0.417	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.042	0.022	21.274	-0.490	-0.490	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.021	0.012	23.924	0.485	0.485	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.044	-0.022	27.105	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.005	-0.018	27.168	0.336	0.336	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.032	0.014	24.171	-0.450	-0.450	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.004	0.029	22.534	0.129	0.129	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.019	-0.003	19.186	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.138	-0.065	16.517	-0.323	-0.323	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.897	-0.947	20.708	-10.779	-10.779	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.939	-0.953	23.676	-10.614	-10.614	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.033	-0.003	21.079	0.010	0.010	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.002	0.006	12.859	0.183	0.183	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.053	0.021	11.367	-0.375	-0.375	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.023	-0.010	4.472	1.008	1.087	-0.001	-0.002	-0.077	0.000
216	A	220	VAL	0	-0.004	0.007	8.025	-0.650	-0.650	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.802	-0.899	2.003	-94.882	-92.432	6.536	-4.479	-4.507	-0.067
218	A	222	THR	0	0.012	-0.016	5.200	-1.697	-1.542	-0.001	-0.008	-0.145	0.000
219	A	223	GLY	0	0.011	0.019	2.825	3.458	4.553	0.596	-0.629	-1.063	0.001
220	A	224	ALA	0	-0.065	-0.009	3.347	-7.351	-3.906	0.380	-1.121	-2.704	-0.008
221	A	225	SER	0	-0.006	-0.034	4.641	3.977	4.318	0.001	-0.029	-0.312	0.000
222	A	226	TYR	0	-0.020	-0.016	5.036	3.641	3.641	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.011	0.019	8.229	-2.177	-2.177	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.030	-0.021	7.661	0.507	0.507	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.088	0.037	9.698	0.376	0.376	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.037	0.022	11.462	-0.575	-0.575	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.014	-0.063	13.395	0.271	0.271	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.027	-0.010	14.693	0.273	0.273	0.000	0.000	0.000	0.000
229	A	233	SER	0	0.009	0.006	15.862	0.784	0.784	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.034	-0.019	12.699	0.406	0.406	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.929	-0.967	16.123	-13.231	-13.231	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.929	0.968	18.933	12.089	12.089	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.039	-0.022	16.231	0.374	0.374	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.011	-0.015	14.394	0.538	0.538	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.956	-0.962	19.484	-10.546	-10.546	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.034	-0.017	22.857	0.411	0.411	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.056	-0.027	18.644	0.261	0.261	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.002	0.016	22.369	0.218	0.218	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.048	-0.018	17.063	0.089	0.089	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.876	0.933	17.559	11.441	11.441	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.910	0.958	12.898	15.022	15.022	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.805	0.890	10.436	15.812	15.812	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.041	-0.011	9.564	-0.279	-0.279	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.028	-0.009	5.751	-0.169	-0.169	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.714	-0.830	7.498	-18.082	-18.082	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.065	0.022	9.613	1.284	1.284	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.018	-0.010	12.814	-0.270	-0.270	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.090	0.054	15.060	0.444	0.444	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.892	0.947	18.219	9.787	9.787	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.044	0.029	15.262	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.019	-0.021	20.714	-0.236	-0.236	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.904	-0.968	22.744	-10.367	-10.367	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.012	0.029	20.935	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.012	-0.015	21.567	-0.141	-0.141	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.055	-0.022	24.276	0.104	0.104	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.032	0.006	19.864	0.170	0.170	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.001	0.010	23.603	0.060	0.060	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.843	-0.918	23.571	-12.314	-12.314	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.040	-0.021	18.363	0.144	0.144	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.008	0.015	20.466	-0.341	-0.341	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.020	0.005	15.302	-0.326	-0.326	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.057	0.045	18.720	-0.190	-0.190	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.040	0.011	15.442	-0.315	-0.315	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.018	-0.005	19.305	0.366	0.366	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.082	-0.051	21.763	0.395	0.395	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.915	0.962	22.705	11.897	11.897	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.861	-0.930	22.035	-12.963	-12.963	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.048	-0.019	18.348	0.139	0.139	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.018	-0.008	19.692	-0.372	-0.372	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.074	-0.031	15.659	-0.205	-0.205	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.039	0.013	20.447	0.487	0.487	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.051	0.018	20.671	-0.701	-0.701	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.027	-0.021	19.543	-0.473	-0.473	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.842	-0.915	18.657	-15.144	-15.144	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.051	-0.055	15.875	-1.251	-1.251	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.041	-0.010	15.143	-0.463	-0.463	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.027	0.023	10.310	-0.093	-0.093	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.061	-0.053	14.654	0.398	0.398	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.864	-0.934	12.336	-14.972	-14.972	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.051	-0.048	17.273	0.608	0.608	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.067	0.049	20.595	-0.224	-0.224	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.026	-0.010	22.575	0.366	0.366	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.049	0.012	22.829	-0.265	-0.265	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.878	0.933	23.664	8.682	8.682	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.946	0.981	18.711	10.939	10.939	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.015	-0.008	15.968	0.259	0.259	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.035	0.020	9.161	0.540	0.540	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.028	0.019	12.570	0.124	0.124	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.012	0.000	10.764	-1.016	-1.016	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.004	-0.014	11.735	-1.329	-1.329	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.037	-0.014	7.439	1.133	1.133	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.018	0.010	10.519	-0.110	-0.110	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.024	-0.036	5.038	-3.528	-3.342	-0.001	-0.030	-0.155	0.000
294	A	299	ASP	-1	-0.813	-0.853	8.455	-18.501	-18.501	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.033	-0.008	6.771	-0.754	-0.754	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.008	0.004	9.206	1.640	1.640	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.012	0.021	11.441	-0.993	-0.993	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.031	-0.032	12.625	-0.246	-0.246	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.000	-0.004	7.814	1.287	1.287	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.037	0.035	11.180	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.003	-0.028	11.883	0.868	0.868	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.049	-0.038	8.900	1.051	1.051	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.036	0.022	10.711	-0.825	-0.825	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.019	0.012	5.741	-0.994	-0.994	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.011	-0.020	7.904	1.413	1.413	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.087	0.046	7.274	-1.669	-1.669	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.002	-0.017	7.844	3.516	3.516	0.000	0.000	0.000	0.000
308	A	313	THR	0	-0.050	-0.033	10.384	1.553	1.553	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.018	-0.003	11.722	1.839	1.839	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.007	-0.006	9.013	1.305	1.305	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.866	0.942	11.415	23.339	23.339	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.826	0.940	15.779	15.491	15.491	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.031	-0.020	16.144	1.453	1.453	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.136	0.082	15.453	-1.356	-1.356	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.025	-0.026	11.975	0.256	0.256	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.809	-0.879	14.467	-15.700	-15.700	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.021	-0.017	9.406	-0.175	-0.175	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.712	-0.851	14.104	-14.137	-14.137	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.916	0.949	14.098	18.039	18.039	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.912	0.980	17.276	12.582	12.582	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.112	-0.095	20.423	0.956	0.956	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.015	0.010	17.266	-0.655	-0.655	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.919	0.971	17.396	13.703	13.703	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.047	0.024	11.734	-0.703	-0.703	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.011	-0.002	15.782	1.071	1.071	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.001	-0.008	13.253	-0.993	-0.993	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.020	0.004	18.218	0.997	0.997	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.027	-0.014	19.754	-0.762	-0.762	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.015	-0.003	18.720	0.354	0.354	0.000	0.000	0.000	0.000
330	A	335	ARG	0	0.013	0.024	20.858	-1.844	-1.844	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:601:7IG)