FMO DATABASE

FMODB ID: P2LYR

Calculation Name: 2G1Y-B-Xray38

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2h-1,4-benzoxazin-3(4h)-one

ligand 3-letter code: 5IG

PDB ID: 2G1Y

Chain ID: B

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
LigandResidueName	5IG
LigandFragmentNumber	331
LigandCharge	5IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5186168.900137
FMO2-HF: Nuclear repulsion	5055610.142784
FMO2-HF: Total energy	-130558.757353
FMO2-MP2: Total energy	-130936.880301

3D Structure

Snapshot

Ligand structure

5IG

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.
-304.269	-297.578	133.084	-48.447	-91.330	0.257

Interactive mode: IFIE and PIEDA for fragment #331(B:886:5IG)

Summations of interaction energy for fragment #331(B:886:5IG)

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.
-304.269	-297.578	133.084	-48.447	-91.33	-0.257

Interaction energy analysis for fragmet #331(B:886:5IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.743 / q_NPA : 0.876

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	3	SER	1	0.732	0.838	17.057	15.087	15.087	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.059	0.037	14.167	-0.552	-0.552	0.000	0.000	0.000	0.000
3	B	5	VAL	0	0.032	0.034	9.949	0.652	0.652	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.002	-0.005	10.778	-0.914	-0.914	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.054	-0.031	5.264	-0.573	-0.573	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.008	-0.002	7.897	1.517	1.517	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.025	-0.020	6.755	-2.271	-2.271	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.043	0.021	5.511	1.381	1.381	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.056	0.022	6.730	-1.088	-1.088	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.803	-0.887	7.127	-19.458	-19.458	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.094	-0.040	3.976	-2.536	-2.183	0.001	-0.070	-0.284	0.000
12	B	14	GLN	0	0.049	0.055	1.988	-16.498	-12.078	9.495	-4.455	-9.460	-0.003
13	B	15	TYR	0	0.006	-0.003	2.070	-3.260	-3.172	5.241	-1.070	-4.259	0.015
14	B	16	TYR	0	0.025	-0.007	2.755	-4.384	-3.032	0.470	-0.544	-1.279	-0.011
15	B	17	GLY	0	0.059	0.033	5.447	2.162	2.162	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.987	-0.981	8.837	-17.382	-17.382	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.024	-0.005	9.927	0.055	0.055	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.033	-0.015	13.219	0.328	0.328	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.010	0.007	12.327	-0.218	-0.218	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.034	0.008	16.732	0.334	0.334	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.102	-0.021	20.328	0.086	0.086	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.025	-0.024	23.771	0.361	0.361	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.003	0.007	19.421	-0.253	-0.253	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.014	0.002	17.584	-0.197	-0.197	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.005	-0.021	15.242	-0.520	-0.520	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.007	-0.001	11.053	0.263	0.263	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.991	1.005	9.633	17.653	17.653	0.000	0.000	0.000	0.000
28	B	30	VAL	0	0.010	0.007	6.147	-1.223	-1.223	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.073	0.040	2.359	-1.873	0.608	3.384	-1.364	-4.502	0.003
30	B	32	PHE	0	-0.017	-0.009	3.890	-2.690	-2.268	0.004	-0.112	-0.313	-0.001
31	B	33	ASP	-1	-0.663	-0.782	1.459	-124.767	-160.651	66.624	-19.066	-11.674	-0.116
32	B	34	THR	0	-0.030	0.005	3.893	1.106	1.404	0.004	-0.058	-0.243	0.000
33	B	35	GLY	0	0.014	-0.004	2.156	8.933	8.944	2.307	-1.207	-1.111	-0.001
34	B	36	SER	0	-0.096	-0.068	2.763	7.820	9.580	1.183	-0.378	-2.566	-0.006
35	B	37	SER	0	0.028	-0.009	4.317	2.009	2.124	0.000	-0.016	-0.099	0.000
36	B	38	ASN	0	-0.013	-0.008	6.908	2.614	2.614	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.017	0.016	6.740	-3.436	-3.436	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.051	-0.023	4.209	4.496	4.920	-0.001	-0.022	-0.402	0.000
39	B	41	VAL	0	0.058	0.027	8.041	-1.915	-1.915	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.046	0.024	10.170	0.641	0.641	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.008	-0.032	12.654	1.085	1.085	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.037	0.011	16.158	0.004	0.004	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.880	0.943	19.190	13.616	13.616	0.000	0.000	0.000	0.000
44	B	53	CYS	0	0.014	0.017	9.955	-0.545	-0.545	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.022	0.007	17.033	0.429	0.429	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.915	0.948	16.805	13.025	13.025	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.009	-0.004	17.225	0.049	0.049	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.025	0.014	12.619	0.044	0.044	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.036	0.003	12.040	-0.531	-0.531	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.015	-0.009	8.415	0.149	0.149	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.081	-0.026	12.657	0.420	0.420	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.053	-0.030	10.526	0.896	0.896	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.010	0.026	6.235	0.336	0.336	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.892	0.966	11.385	16.108	16.108	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.048	-0.031	13.314	-0.681	-0.681	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.035	-0.014	15.406	0.512	0.512	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.865	-0.883	17.188	-12.012	-12.012	0.000	0.000	0.000	0.000
58	B	61	ALA	0	0.000	-0.017	20.833	0.257	0.257	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.196	-0.130	21.948	0.438	0.438	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.833	-0.909	23.348	-10.870	-10.870	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.061	-0.029	21.905	0.112	0.112	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.067	-0.035	24.237	0.131	0.131	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.039	-0.037	22.297	0.361	0.361	0.000	0.000	0.000	0.000
64	B	67	TYR	0	0.020	0.028	20.280	-0.107	-0.107	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.903	0.942	22.071	12.024	12.024	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.050	0.028	22.188	-0.491	-0.491	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.884	0.909	20.382	13.609	13.609	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.064	0.042	20.045	-0.566	-0.566	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.072	-0.016	18.591	0.333	0.333	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.897	-0.939	17.582	-15.367	-15.367	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.058	-0.024	11.786	-0.252	-0.252	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.025	-0.004	10.785	0.470	0.470	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.048	-0.013	6.679	-0.191	-0.191	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.947	0.965	6.907	23.206	23.206	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.047	0.036	2.740	-10.368	-3.369	3.330	-2.112	-8.217	-0.008
76	B	79	SER	0	0.008	-0.006	2.419	1.127	3.613	0.694	-1.097	-2.084	0.000
77	B	80	THR	0	-0.013	0.011	2.342	-3.140	-0.908	6.320	-2.579	-5.973	0.018
78	B	81	GLY	0	0.045	0.023	3.246	3.043	4.009	0.026	-0.459	-0.533	0.004
79	B	82	THR	0	-0.055	-0.051	4.594	-2.881	-2.681	-0.001	-0.015	-0.184	0.000
80	B	83	VAL	0	0.002	0.024	6.060	1.993	1.993	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.036	0.011	8.553	-1.082	-1.082	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.043	0.028	12.088	0.165	0.165	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.038	-0.004	14.624	0.372	0.372	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.029	-0.023	14.285	-0.586	-0.586	0.000	0.000	0.000	0.000
85	B	88	SER	0	-0.077	-0.062	16.390	1.085	1.085	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.022	-0.013	17.113	-0.295	-0.295	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.713	-0.824	18.214	-12.983	-12.983	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.021	-0.007	18.336	-0.650	-0.650	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.030	0.005	12.795	-0.128	-0.128	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.062	-0.035	16.435	0.708	0.708	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.025	-0.002	12.826	-0.744	-0.744	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.107	0.056	15.324	0.446	0.446	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.028	0.009	16.640	0.234	0.234	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.009	0.007	18.096	0.611	0.611	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.017	-0.009	18.409	-0.396	-0.396	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.006	0.009	16.356	0.613	0.613	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.016	-0.004	18.053	-0.426	-0.426	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.018	0.016	13.460	0.571	0.571	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.053	-0.025	16.371	0.724	0.724	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.006	-0.006	11.999	-1.288	-1.288	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.027	-0.001	11.452	1.237	1.237	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.768	-0.829	11.990	-16.166	-16.166	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.008	-0.002	9.294	0.587	0.587	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.044	-0.038	12.691	0.502	0.502	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.894	-0.958	12.147	-16.820	-16.820	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.010	-0.007	7.714	-1.435	-1.435	0.000	0.000	0.000	0.000
107	B	110	PRO	0	0.001	0.001	7.278	1.332	1.332	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.034	0.014	7.654	-1.047	-1.047	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.032	0.027	6.002	-0.671	-0.671	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.029	-0.023	2.127	-2.288	-0.535	2.241	-1.050	-2.944	0.006
111	B	114	PHE	0	0.075	0.001	2.813	-5.758	-2.781	0.410	-1.211	-2.176	-0.013
112	B	115	MET	0	-0.053	0.019	4.372	0.714	0.872	-0.001	-0.008	-0.149	0.000
113	B	116	LEU	0	-0.047	-0.025	2.802	0.364	1.300	0.205	-0.196	-0.945	0.001
114	B	117	ALA	0	-0.039	-0.019	2.220	-2.114	-1.687	4.727	-2.212	-2.941	-0.006
115	B	118	GLU	-1	-0.881	-0.944	2.918	-14.332	-17.400	0.353	3.190	-0.475	-0.003
116	B	119	PHE	0	-0.132	-0.055	2.107	-4.788	-1.179	3.864	-1.523	-5.950	-0.007
117	B	120	ASP	-1	-0.796	-0.914	6.072	-20.294	-20.294	0.000	0.000	0.000	0.000
118	B	121	GLY	0	0.001	-0.029	6.756	-0.024	-0.024	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.072	-0.019	2.188	-3.542	-4.907	5.639	-0.845	-3.429	-0.006
120	B	123	VAL	0	0.024	0.005	4.184	4.514	4.715	0.000	-0.016	-0.185	0.000
121	B	124	GLY	0	-0.017	-0.007	5.847	-2.805	-2.805	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.057	-0.037	6.510	5.713	5.713	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.028	0.009	7.219	2.000	2.000	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.053	-0.010	7.983	2.755	2.755	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.062	0.031	10.791	-1.564	-1.564	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.893	-0.957	13.368	-19.153	-19.153	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.035	-0.008	8.368	2.012	2.012	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.029	-0.003	9.805	-2.048	-2.048	0.000	0.000	0.000	0.000
129	B	132	ILE	0	0.001	0.004	9.832	2.391	2.391	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.024	0.005	12.339	0.220	0.220	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.887	0.940	15.464	15.248	15.248	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.028	-0.010	13.641	1.059	1.059	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.015	0.009	14.233	-1.108	-1.108	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.051	0.039	11.468	-0.060	-0.060	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.048	0.014	10.522	1.444	1.444	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.025	-0.002	12.936	1.291	1.291	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.770	-0.866	14.604	-18.485	-18.485	0.000	0.000	0.000	0.000
138	B	141	ASN	0	-0.021	-0.030	16.513	1.987	1.987	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.030	-0.019	14.905	0.941	0.941	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.007	0.008	17.844	0.787	0.787	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.028	-0.020	20.503	0.988	0.988	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.097	-0.039	21.360	0.667	0.667	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.015	-0.003	24.029	0.444	0.444	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.026	-0.011	22.538	0.429	0.429	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.071	-0.033	18.661	0.114	0.114	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.930	0.965	22.726	11.941	11.941	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.910	-0.953	21.564	-12.539	-12.539	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.898	-0.936	19.325	-14.894	-14.894	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.007	-0.009	16.787	-0.668	-0.668	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.021	-0.011	10.166	0.436	0.436	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.000	-0.003	12.639	-0.562	-0.562	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.017	-0.013	5.059	-0.236	-0.236	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.030	0.029	8.864	0.593	0.593	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.031	-0.024	2.648	-1.108	0.487	0.621	-0.783	-1.432	-0.005
155	B	158	ASN	0	0.053	0.028	7.710	0.866	0.866	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.882	0.940	8.950	14.183	14.183	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.845	-0.923	10.918	-15.548	-15.548	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.102	-0.057	12.356	0.831	0.831	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.877	-0.929	16.052	-13.437	-13.437	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.112	-0.052	18.428	0.138	0.138	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.019	-0.031	18.113	0.375	0.375	0.000	0.000	0.000	0.000
162	B	165	GLN	0	0.019	0.041	17.158	-0.875	-0.875	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.021	-0.020	15.437	0.172	0.172	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.008	0.015	12.056	-0.414	-0.414	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.064	0.029	9.779	-0.094	-0.094	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.053	-0.004	7.989	-1.092	-1.092	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.097	-0.053	9.064	1.289	1.289	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.023	0.031	8.281	-0.513	-0.513	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.045	-0.031	10.205	1.241	1.241	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.006	-0.009	12.395	-0.493	-0.493	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.009	-0.019	15.522	0.976	0.976	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.003	-0.008	17.320	0.975	0.975	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.023	0.011	16.287	-1.087	-1.087	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.807	-0.918	16.059	-13.079	-13.079	0.000	0.000	0.000	0.000
175	B	178	PRO	0	0.021	0.003	17.577	-0.233	-0.233	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.037	-0.013	19.024	0.464	0.464	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.047	-0.013	14.663	0.158	0.158	0.000	0.000	0.000	0.000
178	B	181	TYR	0	0.011	0.001	15.795	-0.749	-0.749	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.954	-0.962	18.110	-11.331	-11.331	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.033	-0.020	21.284	-0.255	-0.255	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.044	-0.037	23.254	-0.114	-0.114	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.013	0.016	16.423	-0.130	-0.130	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.028	0.003	20.667	0.954	0.954	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.068	-0.058	19.191	-0.426	-0.426	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.045	-0.006	17.193	0.838	0.838	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.008	-0.021	17.599	-1.020	-1.020	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.024	-0.002	13.067	-0.250	-0.250	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.063	-0.018	15.569	1.028	1.028	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.940	0.956	14.149	19.958	19.958	0.000	0.000	0.000	0.000
190	B	193	THR	0	-0.003	0.004	15.134	-0.743	-0.743	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.029	0.012	13.277	0.310	0.310	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.030	-0.027	8.878	-1.919	-1.919	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.018	0.025	7.642	3.148	3.148	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.021	-0.026	9.154	-2.203	-2.203	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.017	-0.002	11.229	1.780	1.780	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.008	-0.012	14.516	-0.163	-0.163	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.015	0.005	15.017	-0.040	-0.040	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.838	0.910	18.127	13.453	13.453	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.084	0.048	20.257	0.640	0.640	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.038	-0.030	17.650	-0.507	-0.507	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.010	0.009	20.787	0.539	0.539	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.030	0.028	22.200	-0.494	-0.494	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.001	-0.003	24.474	0.519	0.519	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.049	-0.028	26.718	-0.064	-0.064	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.021	-0.015	28.327	0.340	0.340	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.011	-0.016	24.072	-0.232	-0.232	0.000	0.000	0.000	0.000
207	B	210	LEU	0	0.006	0.009	23.993	0.124	0.124	0.000	0.000	0.000	0.000
208	B	211	LEU	0	0.014	-0.005	19.051	-0.348	-0.348	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.148	-0.060	16.749	-0.525	-0.525	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.859	-0.929	21.056	-11.344	-11.344	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.945	-0.959	24.337	-11.092	-11.092	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.040	-0.013	21.131	-0.105	-0.105	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.016	-0.006	13.299	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.046	0.019	11.581	-0.540	-0.540	0.000	0.000	0.000	0.000
215	B	219	LEU	0	0.003	0.009	4.752	0.773	0.847	-0.001	-0.001	-0.073	0.000
216	B	220	VAL	0	0.005	0.014	8.193	-0.704	-0.704	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.809	-0.913	2.189	-90.300	-86.757	2.910	-3.003	-3.450	-0.044
218	B	222	THR	0	0.029	-0.001	4.640	-1.509	-1.131	0.000	-0.084	-0.294	0.000
219	B	223	GLY	0	0.023	0.020	2.244	-0.084	0.022	5.798	-2.358	-3.545	-0.021
220	B	224	ALA	0	-0.040	-0.008	2.373	-17.073	-13.131	4.711	-2.307	-6.346	-0.045
221	B	225	SER	0	-0.033	-0.052	2.258	0.484	2.524	2.510	-1.349	-3.201	-0.008
222	B	226	TYR	0	-0.007	-0.013	3.726	4.483	4.775	0.012	-0.014	-0.290	0.000
223	B	227	ILE	0	-0.022	0.015	7.412	-2.598	-2.598	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.056	-0.033	7.730	1.261	1.261	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.097	0.030	9.753	0.521	0.521	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.039	0.023	11.606	-0.613	-0.613	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.006	-0.036	13.605	0.428	0.428	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.023	0.003	14.906	0.407	0.407	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.049	-0.019	15.941	1.042	1.042	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.020	0.009	13.112	0.519	0.519	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.945	-0.966	16.467	-13.307	-13.307	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.950	0.971	19.422	13.956	13.956	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.005	0.008	16.668	0.396	0.396	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.024	-0.022	16.107	0.597	0.597	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-1.012	-0.997	20.737	-10.511	-10.511	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.027	-0.014	23.759	0.461	0.461	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.017	-0.007	19.579	0.202	0.202	0.000	0.000	0.000	0.000
238	B	242	GLY	0	0.003	0.017	23.836	0.294	0.294	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.040	-0.010	20.089	0.185	0.185	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.918	0.945	21.770	11.529	11.529	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.942	0.983	14.980	15.996	15.996	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.928	0.981	14.640	14.016	14.016	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.023	-0.018	16.622	0.395	0.395	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.005	0.002	11.909	0.022	0.022	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.849	-0.924	10.900	-19.478	-19.478	0.000	0.000	0.000	0.000
246	B	250	TYR	0	0.013	-0.009	14.073	0.817	0.817	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.041	-0.029	16.280	-0.315	-0.315	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.079	0.037	18.760	0.358	0.358	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.921	0.973	21.638	9.366	9.366	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.015	0.013	17.981	0.043	0.043	0.000	0.000	0.000	0.000
251	B	255	ASN	0	0.001	-0.024	23.009	-0.158	-0.158	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.921	-0.976	25.669	-9.705	-9.705	0.000	0.000	0.000	0.000
253	B	257	GLY	0	-0.003	0.039	22.314	-0.060	-0.060	0.000	0.000	0.000	0.000
254	B	258	PRO	0	-0.001	-0.032	23.002	-0.138	-0.138	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.095	-0.043	24.638	0.122	0.122	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.028	0.002	21.120	0.082	0.082	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.001	0.007	23.880	0.064	0.064	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.834	-0.914	21.847	-12.478	-12.478	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.027	-0.014	18.025	0.111	0.111	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.059	-0.038	19.292	-0.312	-0.312	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.021	0.008	15.504	-0.200	-0.200	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.085	0.060	19.225	0.009	0.009	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.017	-0.012	15.699	-0.345	-0.345	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.010	-0.008	19.631	0.392	0.392	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.044	-0.043	21.825	0.410	0.410	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.922	0.993	20.481	14.001	14.001	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.832	-0.946	22.640	-13.313	-13.313	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.068	-0.037	17.290	0.208	0.208	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.067	0.036	18.940	-0.524	-0.524	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.038	0.002	13.271	-0.158	-0.158	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.033	0.012	17.678	0.456	0.456	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.048	0.023	18.188	-0.699	-0.699	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.006	-0.018	18.271	-0.472	-0.472	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.801	-0.877	14.826	-15.253	-15.253	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.036	-0.025	13.453	-1.228	-1.228	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.024	-0.001	14.689	-0.488	-0.488	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.033	0.010	9.138	0.097	0.097	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.035	-0.032	15.137	0.586	0.586	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.881	-0.934	15.144	-13.676	-13.676	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.073	-0.042	18.472	0.733	0.733	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.104	0.040	21.080	-0.191	-0.191	0.000	0.000	0.000	0.000
282	B	286	SER	0	-0.032	-0.006	24.853	0.442	0.442	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.027	0.003	26.014	-0.210	-0.210	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.884	0.921	27.353	8.696	8.696	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.957	0.988	22.032	10.211	10.211	0.000	0.000	0.000	0.000
286	B	290	LEU	0	0.012	0.010	19.781	0.089	0.089	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.024	0.017	12.433	0.555	0.555	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.033	0.028	14.484	0.266	0.266	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.007	0.005	10.002	-0.813	-0.813	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.017	0.006	10.685	-1.506	-1.506	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.011	0.004	9.345	0.371	0.371	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.012	-0.008	10.744	-0.558	-0.558	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.018	-0.027	4.507	-1.286	-1.164	-0.001	-0.003	-0.118	0.000
294	B	299	ASP	-1	-0.847	-0.886	8.850	-19.509	-19.509	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.010	0.005	6.341	-1.173	-1.173	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.012	-0.001	9.048	1.759	1.759	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.009	0.028	11.160	-1.152	-1.152	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.037	-0.042	12.208	-0.269	-0.269	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.015	-0.021	6.910	1.292	1.292	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.034	0.057	10.328	-0.262	-0.262	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.043	-0.037	11.437	1.181	1.181	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.023	-0.027	9.435	0.753	0.753	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.009	0.001	10.620	-1.174	-1.174	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.016	-0.002	6.317	-1.167	-1.167	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.021	-0.011	8.373	1.400	1.400	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.070	0.033	6.553	-1.650	-1.650	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.008	-0.023	3.584	3.800	4.023	0.006	-0.048	-0.181	0.000
308	B	313	THR	0	-0.062	-0.036	5.213	2.293	2.318	-0.001	-0.002	-0.023	0.000
309	B	314	PHE	0	0.009	0.005	8.759	1.956	1.956	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.005	0.000	6.103	1.362	1.362	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.864	0.947	6.504	23.887	23.887	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.779	0.879	9.645	15.953	15.953	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.047	-0.038	12.267	1.625	1.625	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.094	0.065	11.963	-1.675	-1.675	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.020	-0.028	10.807	0.034	0.034	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.854	-0.913	12.651	-16.090	-16.090	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.010	-0.021	9.462	-0.202	-0.202	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.725	-0.885	14.093	-14.653	-14.653	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.877	0.909	13.408	19.418	19.418	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.921	0.982	16.728	13.008	13.008	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.105	-0.062	19.901	1.059	1.059	0.000	0.000	0.000	0.000
322	B	327	ASN	0	-0.003	0.014	16.619	-0.894	-0.894	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.904	0.963	17.163	14.224	14.224	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.022	0.001	11.836	-0.772	-0.772	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.002	0.013	15.862	0.940	0.940	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.013	-0.013	12.624	-1.003	-1.003	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.054	0.015	16.258	1.001	1.001	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.053	0.000	16.234	-0.875	-0.875	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.027	0.006	13.645	0.380	0.380	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.036	-0.014	15.634	-1.515	-1.515	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:886:5IG)