FMO DATABASE

FMODB ID: PZNJN

Calculation Name: 2G1R-B-Xray38

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl]ethyl}acetamide

ligand 3-letter code: 3IG

PDB ID: 2G1R

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
LigandCharge	3IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5188679.421888
FMO2-HF: Nuclear repulsion	5058066.512234
FMO2-HF: Total energy	-130612.909654
FMO2-MP2: Total energy	-130991.159617

3D Structure

Snapshot

Ligand structure

3IG

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.
-333.752	-322.254	130.929	-52.525	-89.899	0.232

Interactive mode: IFIE and PIEDA for fragment #331(B:886:3IG)

Summations of interaction energy for fragment #331(B:886:3IG)

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.
-333.752	-322.254	130.929	-52.525	-89.899	-0.232

Interaction energy analysis for fragmet #331(B:886:3IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.865

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	0.733	0.838	17.630	14.579	14.579	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.066	0.036	14.822	-0.416	-0.416	0.000	0.000	0.000	0.000
3	B	5	VAL	0	-0.005	0.017	10.891	0.743	0.743	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.001	-0.006	11.587	-0.714	-0.714	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.043	-0.030	6.154	-0.498	-0.498	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.019	-0.010	8.376	0.918	0.918	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.022	-0.011	6.826	-0.597	-0.597	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.035	0.019	5.752	0.300	0.300	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.049	0.016	7.259	-1.012	-1.012	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.770	-0.878	7.153	-18.911	-18.911	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.113	-0.048	4.047	-2.563	-2.334	0.000	-0.035	-0.195	0.000
12	B	14	GLN	0	0.031	0.043	2.226	-16.893	-12.305	7.972	-4.488	-8.072	0.011
13	B	15	TYR	0	0.014	0.018	1.683	-6.587	-18.387	20.067	-3.684	-4.583	0.040
14	B	16	TYR	0	0.028	0.002	3.356	-3.066	-1.912	0.148	-0.336	-0.967	0.001
15	B	17	GLY	0	0.046	0.031	5.750	1.292	1.319	-0.001	0.000	-0.025	0.000
16	B	18	GLU	-1	-0.981	-0.982	9.456	-15.913	-15.913	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.024	-0.004	10.136	-0.168	-0.168	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.029	-0.009	13.475	0.389	0.389	0.000	0.000	0.000	0.000
19	B	21	ILE	0	0.001	0.012	12.438	-0.186	-0.186	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.022	0.011	16.924	0.314	0.314	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.084	-0.035	20.529	0.086	0.086	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.034	-0.016	24.017	0.345	0.345	0.000	0.000	0.000	0.000
23	B	25	PRO	0	-0.007	0.004	19.523	-0.259	-0.259	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.014	-0.001	17.772	-0.383	-0.383	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.003	-0.018	15.364	-0.561	-0.561	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.012	-0.004	11.003	0.169	0.169	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.978	0.997	9.037	16.493	16.493	0.000	0.000	0.000	0.000
28	B	30	VAL	0	0.004	0.004	6.269	-1.322	-1.322	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.069	0.041	2.286	-2.335	0.469	3.795	-1.446	-5.153	0.007
30	B	32	PHE	0	-0.012	-0.008	4.252	-4.081	-3.776	0.000	-0.030	-0.275	0.000
31	B	33	ASP	-1	-0.668	-0.764	1.476	-134.092	-155.498	48.927	-17.956	-9.564	-0.124
32	B	34	THR	0	-0.007	0.016	4.208	1.147	1.452	0.001	-0.061	-0.244	0.000
33	B	35	GLY	0	0.016	-0.002	2.128	8.698	9.021	1.948	-1.208	-1.063	-0.002
34	B	36	SER	0	-0.107	-0.066	2.862	9.003	10.850	0.352	-0.265	-1.933	-0.003
35	B	37	SER	0	0.033	-0.018	4.535	1.689	1.774	-0.001	-0.008	-0.077	0.000
36	B	38	ASN	0	-0.012	-0.002	7.103	2.901	2.901	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.025	0.023	6.733	-3.424	-3.424	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.042	-0.025	4.357	4.238	4.658	-0.001	-0.019	-0.400	0.000
39	B	41	VAL	0	0.043	0.024	8.169	-1.790	-1.790	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.059	0.024	9.885	0.738	0.738	0.000	0.000	0.000	0.000
41	B	43	SER	0	0.013	0.023	12.603	1.129	1.129	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.037	0.010	16.038	0.014	0.014	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.885	0.938	18.979	13.595	13.595	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.029	-0.001	9.611	-0.438	-0.438	0.000	0.000	0.000	0.000
45	B	47	SER	0	-0.001	0.003	16.757	0.553	0.553	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.960	0.970	16.361	12.797	12.797	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.022	-0.009	16.768	0.017	0.017	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.016	0.011	12.144	0.053	0.053	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.057	0.015	11.605	-0.451	-0.451	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.021	-0.010	8.087	0.254	0.254	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.086	-0.029	12.430	0.648	0.648	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.061	-0.033	10.142	0.925	0.925	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.021	0.028	6.403	-0.081	-0.081	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.878	0.960	11.291	15.697	15.697	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.040	-0.031	13.322	-0.749	-0.749	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.049	-0.020	15.370	0.595	0.595	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.873	-0.906	17.115	-11.937	-11.937	0.000	0.000	0.000	0.000
58	B	61	ALA	0	0.006	-0.005	20.836	0.353	0.353	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.162	-0.100	21.995	0.459	0.459	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.852	-0.922	23.396	-10.715	-10.715	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.073	-0.023	22.182	0.186	0.186	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.037	-0.023	24.353	-0.023	-0.023	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.065	-0.050	22.624	0.370	0.370	0.000	0.000	0.000	0.000
64	B	67	TYR	0	0.007	0.028	20.398	-0.045	-0.045	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.872	0.925	22.392	11.743	11.743	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.051	0.023	22.139	-0.537	-0.537	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.872	0.908	20.392	13.741	13.741	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.068	0.052	20.013	-0.561	-0.561	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.083	-0.029	18.526	0.336	0.336	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.888	-0.941	17.450	-15.460	-15.460	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.052	-0.021	10.759	-0.206	-0.206	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.011	-0.013	10.625	0.367	0.367	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.040	-0.017	6.724	-0.132	-0.132	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.956	0.972	6.515	23.456	23.456	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.050	0.033	2.357	-9.292	-2.871	4.507	-2.246	-8.681	-0.003
76	B	79	SER	0	-0.003	-0.015	2.176	2.796	4.472	1.201	-0.958	-1.919	0.006
77	B	80	THR	0	-0.009	0.009	2.128	-11.882	-7.658	5.529	-3.399	-6.354	0.004
78	B	81	GLY	0	0.061	0.029	3.133	-0.086	1.475	0.292	-0.579	-1.275	-0.003
79	B	82	THR	0	-0.078	-0.048	4.326	-2.365	-2.118	0.000	-0.034	-0.213	0.000
80	B	83	VAL	0	0.028	0.035	5.805	1.629	1.629	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.048	0.019	8.300	-0.900	-0.900	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.051	0.036	11.888	0.283	0.283	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.021	0.007	14.685	0.423	0.423	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.047	-0.029	14.305	-0.576	-0.576	0.000	0.000	0.000	0.000
85	B	88	SER	0	-0.043	-0.041	16.449	1.106	1.106	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.011	-0.015	17.146	-0.341	-0.341	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.682	-0.819	18.516	-12.660	-12.660	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.013	0.002	18.723	-0.637	-0.637	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.029	0.004	13.049	-0.130	-0.130	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.060	-0.039	16.822	0.603	0.603	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.025	-0.008	13.393	-0.645	-0.645	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.100	0.054	15.769	0.404	0.404	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.025	0.013	17.263	0.318	0.318	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.010	0.010	18.635	0.579	0.579	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.017	-0.004	18.880	-0.343	-0.343	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.012	0.006	16.944	0.537	0.537	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.017	0.000	18.570	-0.414	-0.414	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.036	0.026	13.594	0.746	0.746	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.080	-0.024	16.275	0.922	0.922	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.011	-0.007	11.909	-1.325	-1.325	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.015	-0.012	11.416	1.231	1.231	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.787	-0.874	11.989	-16.132	-16.132	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.015	-0.008	9.235	0.508	0.508	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.002	-0.025	12.652	0.681	0.681	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.942	-0.975	12.111	-16.772	-16.772	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.016	0.003	7.510	-1.644	-1.644	0.000	0.000	0.000	0.000
107	B	110	PRO	0	-0.004	-0.006	7.067	1.505	1.505	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.034	0.015	7.361	-1.191	-1.191	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.022	0.025	5.154	-0.687	-0.687	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.015	-0.015	2.020	-1.351	-0.772	4.212	-1.356	-3.435	0.005
111	B	114	PHE	0	0.065	0.000	2.764	-6.252	-2.677	0.865	-1.372	-3.067	-0.016
112	B	115	MET	0	-0.040	0.014	4.047	1.096	1.277	-0.001	0.000	-0.180	0.000
113	B	116	LEU	0	-0.060	-0.036	2.731	0.500	1.427	0.365	-0.234	-1.058	0.001
114	B	117	ALA	0	-0.030	-0.008	2.174	-2.098	-1.377	4.222	-1.967	-2.975	-0.007
115	B	118	GLU	-1	-0.891	-0.947	2.857	-13.316	-16.156	0.329	2.950	-0.440	-0.003
116	B	119	PHE	0	-0.122	-0.050	2.387	-5.730	-0.771	2.510	-1.551	-5.917	-0.005
117	B	120	ASP	-1	-0.817	-0.927	6.123	-19.851	-19.851	0.000	0.000	0.000	0.000
118	B	121	GLY	0	0.016	-0.018	6.611	-0.314	-0.314	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.068	-0.018	2.261	-3.871	-3.585	3.226	-0.623	-2.889	-0.005
120	B	123	VAL	0	0.022	0.002	4.418	4.467	4.661	-0.001	-0.016	-0.177	0.000
121	B	124	GLY	0	-0.020	-0.007	5.839	-2.393	-2.393	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.063	-0.043	6.559	5.869	5.869	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.015	0.004	7.232	2.165	2.165	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.031	0.003	8.091	2.757	2.757	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.064	0.036	11.010	-1.558	-1.558	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.928	-0.972	13.555	-18.919	-18.919	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.037	-0.010	8.192	1.977	1.977	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.032	-0.002	10.295	-1.659	-1.659	0.000	0.000	0.000	0.000
129	B	132	ILE	0	0.012	0.007	10.017	2.127	2.127	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.001	-0.006	12.676	0.289	0.289	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.890	0.939	15.557	15.821	15.821	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.035	-0.012	13.704	1.194	1.194	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.018	0.005	14.515	-1.066	-1.066	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.050	0.044	11.578	0.003	0.003	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.041	0.011	11.413	1.348	1.348	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.024	0.011	13.120	1.128	1.128	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.815	-0.911	14.754	-18.309	-18.309	0.000	0.000	0.000	0.000
138	B	141	ASN	0	0.010	-0.024	17.071	1.833	1.833	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.063	-0.027	15.947	0.997	0.997	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.022	-0.007	17.867	0.924	0.924	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.040	-0.026	20.637	0.933	0.933	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.119	-0.044	21.805	0.757	0.757	0.000	0.000	0.000	0.000
143	B	146	GLY	0	0.000	0.002	24.347	0.433	0.433	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.014	-0.004	23.250	0.429	0.429	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.064	-0.023	18.868	0.150	0.150	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.916	0.958	22.969	11.692	11.692	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.923	-0.964	21.432	-12.521	-12.521	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.882	-0.941	18.847	-16.320	-16.320	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.023	0.008	16.831	-0.637	-0.637	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.019	-0.011	10.225	0.360	0.360	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.007	-0.018	12.694	-0.993	-0.993	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.016	-0.018	5.294	-0.366	-0.366	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.037	0.028	9.366	0.523	0.523	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.032	-0.030	2.348	0.401	1.873	0.614	-0.741	-1.344	-0.004
155	B	158	ASN	0	0.037	0.027	8.116	0.344	0.344	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.915	0.924	9.151	14.135	14.135	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.852	-0.922	10.680	-14.491	-14.491	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.094	-0.055	12.156	0.668	0.668	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.880	-0.929	15.637	-13.131	-13.131	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.124	-0.060	18.190	0.136	0.136	0.000	0.000	0.000	0.000
161	B	164	SER	0	0.017	-0.011	18.377	0.300	0.300	0.000	0.000	0.000	0.000
162	B	165	GLN	0	-0.024	0.010	17.456	-0.688	-0.688	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.013	-0.010	16.054	0.011	0.011	0.000	0.000	0.000	0.000
164	B	167	LEU	0	0.000	0.020	12.846	-0.297	-0.297	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.063	0.029	10.371	-0.072	-0.072	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.053	-0.002	8.723	-0.938	-0.938	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.062	-0.035	9.716	0.495	0.495	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.036	0.040	8.867	-0.574	-0.574	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.057	-0.030	10.779	1.142	1.142	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.002	-0.010	12.701	-0.455	-0.455	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.005	-0.021	15.802	0.996	0.996	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.001	-0.010	17.448	0.869	0.869	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.033	0.033	16.599	-1.272	-1.272	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.837	-0.916	16.596	-12.436	-12.436	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.004	-0.011	17.944	-0.221	-0.221	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.035	-0.015	19.485	0.526	0.526	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.033	-0.010	14.945	0.279	0.279	0.000	0.000	0.000	0.000
178	B	181	TYR	0	-0.014	-0.004	16.121	-0.739	-0.739	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.958	-0.969	18.301	-11.125	-11.125	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.050	-0.030	21.461	-0.290	-0.290	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.022	-0.025	23.265	-0.163	-0.163	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.021	0.021	16.406	-0.119	-0.119	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.024	0.007	20.618	0.958	0.958	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.063	-0.053	19.108	-0.391	-0.391	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.065	-0.018	17.282	0.848	0.848	0.000	0.000	0.000	0.000
186	B	189	ASN	0	0.004	-0.011	17.746	-0.982	-0.982	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.022	-0.003	13.354	-0.290	-0.290	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.075	-0.025	15.308	1.031	1.031	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.948	0.966	14.172	20.285	20.285	0.000	0.000	0.000	0.000
190	B	193	THR	0	0.023	0.012	15.288	-0.791	-0.791	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.034	0.011	13.450	0.316	0.316	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.026	-0.030	8.868	-1.884	-1.884	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.019	0.033	7.772	2.997	2.997	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.014	-0.021	9.286	-2.173	-2.173	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.016	0.002	11.245	1.838	1.838	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.010	-0.014	14.527	-0.325	-0.325	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.011	0.005	14.800	-0.026	-0.026	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.871	0.923	18.042	13.682	13.682	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.105	0.051	20.177	0.631	0.631	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.033	-0.022	17.575	-0.426	-0.426	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.009	-0.002	20.739	0.569	0.569	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.030	0.028	22.128	-0.494	-0.494	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.012	0.011	24.166	0.508	0.508	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.047	-0.029	26.471	-0.073	-0.073	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.001	-0.004	28.045	0.383	0.383	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.018	-0.004	24.074	-0.243	-0.243	0.000	0.000	0.000	0.000
207	B	210	LEU	0	0.005	0.005	23.429	0.091	0.091	0.000	0.000	0.000	0.000
208	B	211	LEU	0	0.003	-0.006	19.265	-0.335	-0.335	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.151	-0.055	16.602	-0.402	-0.402	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.877	-0.944	21.033	-11.398	-11.398	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.917	-0.948	24.044	-11.162	-11.162	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.072	-0.023	21.072	-0.093	-0.093	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.007	-0.005	13.125	0.055	0.055	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.050	0.016	11.562	-0.480	-0.480	0.000	0.000	0.000	0.000
215	B	219	LEU	0	0.003	0.006	4.727	0.872	0.949	-0.001	-0.001	-0.076	0.000
216	B	220	VAL	0	0.000	0.014	8.147	-0.859	-0.859	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.801	-0.908	2.086	-95.793	-92.413	4.252	-3.720	-3.912	-0.055
218	B	222	THR	0	0.020	-0.014	4.711	-2.429	-2.057	0.000	-0.048	-0.323	0.000
219	B	223	GLY	0	0.035	0.029	2.548	0.292	1.189	4.023	-1.684	-3.236	-0.015
220	B	224	ALA	0	-0.050	-0.005	1.864	-23.163	-22.869	10.910	-4.370	-6.834	-0.056
221	B	225	SER	0	-0.018	-0.047	2.658	0.363	3.023	0.649	-0.936	-2.373	-0.006
222	B	226	TYR	0	-0.014	-0.022	4.419	5.606	5.895	0.001	-0.020	-0.270	0.000
223	B	227	ILE	0	-0.018	0.016	7.601	-2.656	-2.656	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.042	-0.030	7.961	0.593	0.593	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.096	0.041	9.938	0.325	0.325	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.026	0.019	11.737	-0.597	-0.597	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.005	-0.037	13.643	0.260	0.260	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.030	0.013	14.962	0.398	0.398	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.075	-0.039	15.948	1.066	1.066	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.021	0.011	13.076	0.552	0.552	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.941	-0.963	16.423	-13.800	-13.800	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.965	0.977	19.297	14.492	14.492	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.005	0.008	16.785	0.443	0.443	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.011	-0.021	16.158	0.603	0.603	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.983	-0.981	20.630	-10.754	-10.754	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.037	-0.021	23.654	0.488	0.488	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.044	-0.022	19.680	0.287	0.287	0.000	0.000	0.000	0.000
238	B	242	GLY	0	-0.002	0.018	24.096	0.305	0.305	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.047	-0.013	20.517	0.202	0.202	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.919	0.945	21.921	11.421	11.421	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.947	0.981	15.045	16.686	16.686	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.914	0.970	15.150	14.179	14.179	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.026	-0.015	16.686	0.421	0.421	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.002	-0.001	12.057	0.058	0.058	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.831	-0.912	11.248	-20.132	-20.132	0.000	0.000	0.000	0.000
246	B	250	TYR	0	0.010	-0.007	14.168	0.866	0.866	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.054	-0.035	16.513	-0.277	-0.277	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.082	0.039	18.991	0.344	0.344	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.921	0.967	21.882	9.470	9.470	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.014	0.012	18.285	0.045	0.045	0.000	0.000	0.000	0.000
251	B	255	ASN	0	0.001	-0.020	23.471	-0.156	-0.156	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.922	-0.965	26.270	-9.750	-9.750	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.020	0.069	22.323	-0.051	-0.051	0.000	0.000	0.000	0.000
254	B	258	PRO	0	-0.012	-0.037	22.953	-0.163	-0.163	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.105	-0.062	24.398	0.175	0.175	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.038	-0.007	20.828	0.070	0.070	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.012	0.011	23.482	0.063	0.063	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.839	-0.910	21.412	-12.515	-12.515	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.032	-0.025	17.612	0.066	0.066	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.029	0.003	19.059	-0.459	-0.459	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.024	0.012	15.324	-0.229	-0.229	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.052	0.034	19.169	0.199	0.199	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.006	-0.014	15.546	-0.449	-0.449	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.002	-0.008	19.656	0.428	0.428	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.062	-0.031	21.879	0.380	0.380	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.934	0.997	20.483	13.996	13.996	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.836	-0.944	22.374	-13.444	-13.444	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.069	-0.038	17.141	0.267	0.267	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.025	-0.012	18.552	-0.515	-0.515	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.050	-0.011	13.069	-0.187	-0.187	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.041	0.019	17.492	0.459	0.459	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.045	0.015	17.811	-0.678	-0.678	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.013	-0.019	17.932	-0.413	-0.413	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.817	-0.910	14.458	-15.143	-15.143	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.050	-0.041	13.102	-1.214	-1.214	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.032	0.000	14.448	-0.637	-0.637	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.029	0.017	9.400	-0.071	-0.071	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.023	-0.032	15.317	0.509	0.509	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.868	-0.931	15.217	-13.879	-13.879	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.083	-0.053	18.708	0.764	0.764	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.094	0.041	20.859	-0.220	-0.220	0.000	0.000	0.000	0.000
282	B	286	SER	0	-0.003	0.012	25.015	0.495	0.495	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.017	0.006	26.046	-0.213	-0.213	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.879	0.915	27.659	8.669	8.669	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.949	0.973	22.328	10.332	10.332	0.000	0.000	0.000	0.000
286	B	290	LEU	0	0.009	0.009	20.030	0.092	0.092	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.034	0.017	12.686	0.648	0.648	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.026	0.026	14.996	0.326	0.326	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.007	0.007	9.924	-0.898	-0.898	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.028	0.002	10.808	-1.701	-1.701	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.027	-0.006	9.207	0.373	0.373	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.009	-0.004	10.895	-0.302	-0.302	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.004	-0.016	3.806	-1.128	-0.943	0.000	-0.022	-0.163	0.000
294	B	299	ASP	-1	-0.826	-0.873	8.844	-19.982	-19.982	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.014	0.002	6.181	-0.719	-0.719	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.025	0.006	8.800	1.928	1.928	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.004	0.031	11.000	-1.194	-1.194	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.034	-0.041	12.365	-0.436	-0.436	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.017	-0.020	7.137	1.354	1.354	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.011	0.037	10.482	-0.104	-0.104	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.019	-0.025	11.393	1.209	1.209	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.062	-0.040	9.773	0.430	0.430	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.041	0.011	10.718	-0.992	-0.992	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.029	-0.006	6.253	-1.170	-1.170	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.018	-0.009	8.338	1.438	1.438	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.072	0.033	5.717	-1.837	-1.837	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.011	-0.014	3.250	4.570	4.803	0.019	-0.059	-0.193	0.000
308	B	313	THR	0	-0.052	-0.026	5.034	2.402	2.449	-0.001	-0.003	-0.044	0.000
309	B	314	PHE	0	0.002	0.002	8.490	2.128	2.128	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.007	-0.001	6.035	1.513	1.513	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.848	0.924	6.250	23.318	23.318	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.801	0.923	9.713	15.852	15.852	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.052	-0.041	12.178	1.644	1.644	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.117	0.074	12.043	-1.643	-1.643	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.031	-0.037	10.702	0.018	0.018	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.800	-0.883	12.487	-15.848	-15.848	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.019	-0.028	9.573	-0.162	-0.162	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.738	-0.889	14.122	-14.556	-14.556	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.911	0.954	13.542	19.031	19.031	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.923	0.981	16.873	12.937	12.937	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.130	-0.073	20.107	0.990	0.990	0.000	0.000	0.000	0.000
322	B	327	ASN	0	-0.007	0.010	16.795	-0.877	-0.877	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.899	0.955	17.176	14.216	14.216	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.023	0.007	11.793	-0.695	-0.695	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.012	0.013	15.886	0.924	0.924	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.013	-0.007	12.369	-0.901	-0.901	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.046	0.011	16.327	0.979	0.979	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.053	-0.013	16.369	-0.838	-0.838	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.027	0.013	13.674	0.372	0.372	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.043	-0.018	15.723	-1.360	-1.360	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:886:3IG)