FMO DATABASE

FMODB ID: P4NQN

Calculation Name: 2G1S-B-Xray2

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 4IG

PDB ID: 2G1S

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2018-02-20

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	4IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5201217.37335
FMO2-HF: Nuclear repulsion	5070309.32522
FMO2-HF: Total energy	-130908.04813
FMO2-MP2: Total energy	-131286.955302

3D Structure

Snapshot

Ligand structure

4IG

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.
-330.528	-316.887	135.484	-56.078	-93.054	0.240

Interactive mode: IFIE and PIEDA for fragment #331(B:886:4IG)

Summations of interaction energy for fragment #331(B:886:4IG)

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.
-330.528	-316.887	135.484	-56.078	-93.054	-0.24

Interaction energy analysis for fragmet #331(B:886:4IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.839

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	0.749	0.858	17.379	15.336	15.336	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.070	0.042	14.453	-0.432	-0.432	0.000	0.000	0.000	0.000
3	B	5	VAL	0	-0.008	0.012	10.318	0.799	0.799	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.003	-0.006	11.016	-0.912	-0.912	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.044	-0.024	5.368	-0.546	-0.546	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.030	-0.021	7.919	1.642	1.642	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.029	-0.017	6.758	-2.247	-2.247	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.037	0.026	5.451	1.495	1.495	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.069	0.025	6.959	-1.334	-1.334	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.802	-0.888	6.931	-20.083	-20.083	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.091	-0.041	4.032	-2.688	-2.377	0.000	-0.041	-0.271	0.000
12	B	14	GLN	0	0.036	0.046	2.035	-15.144	-13.465	11.387	-4.167	-8.899	0.008
13	B	15	TYR	0	0.015	-0.002	2.029	-2.886	-3.257	5.823	-1.187	-4.266	0.011
14	B	16	TYR	0	0.033	0.006	2.949	-5.113	-4.006	0.193	-0.308	-0.992	-0.008
15	B	17	GLY	0	0.044	0.022	5.697	2.233	2.233	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.982	-0.982	9.047	-17.076	-17.076	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.031	-0.009	9.981	-0.128	-0.128	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.029	-0.008	13.197	0.446	0.446	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.004	0.011	12.177	-0.317	-0.317	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.033	0.017	16.661	0.343	0.343	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.072	-0.009	20.284	0.047	0.047	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.026	-0.022	23.772	0.402	0.402	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.000	0.008	19.256	-0.235	-0.235	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.006	-0.004	17.445	-0.346	-0.346	0.000	0.000	0.000	0.000
25	B	27	THR	0	0.005	-0.016	15.339	-0.512	-0.512	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.019	-0.012	10.708	0.285	0.285	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.981	1.004	9.434	17.888	17.888	0.000	0.000	0.000	0.000
28	B	30	VAL	0	0.025	0.011	6.123	-1.123	-1.123	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.059	0.031	2.303	-1.615	1.052	2.389	-1.057	-3.999	-0.001
30	B	32	PHE	0	-0.012	-0.009	4.114	-2.834	-2.507	0.001	-0.045	-0.282	0.000
31	B	33	ASP	-1	-0.682	-0.774	1.468	-128.726	-163.488	67.694	-22.044	-10.888	-0.135
32	B	34	THR	0	0.003	0.009	4.329	1.834	2.158	0.000	-0.081	-0.243	0.000
33	B	35	GLY	0	0.008	-0.003	2.304	8.520	9.450	1.200	-1.054	-1.076	-0.001
34	B	36	SER	0	-0.087	-0.049	3.041	9.211	10.947	0.083	-0.324	-1.495	0.000
35	B	37	SER	0	0.035	-0.001	4.766	0.868	0.940	-0.001	-0.004	-0.068	0.000
36	B	38	ASN	0	-0.015	-0.005	7.145	2.639	2.639	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.021	0.015	6.787	-3.419	-3.419	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.047	-0.033	4.287	4.180	4.637	-0.001	-0.026	-0.430	0.000
39	B	41	VAL	0	0.049	0.031	7.810	-2.076	-2.076	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.049	0.024	9.697	0.826	0.826	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.003	-0.024	12.434	1.058	1.058	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.012	0.008	15.922	0.268	0.268	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.889	0.937	19.027	13.505	13.505	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.075	-0.017	11.321	-0.672	-0.672	0.000	0.000	0.000	0.000
45	B	47	SER	0	-0.001	0.007	16.749	0.542	0.542	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.965	0.978	16.840	12.947	12.947	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.036	-0.018	17.968	0.046	0.046	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.009	0.014	12.631	0.082	0.082	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.072	0.021	13.612	-0.402	-0.402	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.035	0.000	9.301	0.162	0.162	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.066	-0.031	13.637	0.625	0.625	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.069	-0.037	11.833	0.871	0.871	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.042	0.030	7.752	-0.045	-0.045	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.873	0.963	12.876	16.251	16.251	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.038	-0.030	13.685	-0.723	-0.723	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.039	-0.013	15.088	0.562	0.562	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.864	-0.921	16.828	-12.012	-12.012	0.000	0.000	0.000	0.000
58	B	61	ALA	0	-0.003	-0.012	20.502	0.343	0.343	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.153	-0.086	21.664	0.443	0.443	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.847	-0.914	23.198	-10.821	-10.821	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.068	-0.031	21.880	0.139	0.139	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.058	-0.033	24.087	0.144	0.144	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.056	-0.063	22.363	0.375	0.375	0.000	0.000	0.000	0.000
64	B	67	TYR	0	-0.009	0.019	20.246	-0.044	-0.044	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.863	0.924	22.268	11.909	11.909	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.027	0.015	22.174	-0.484	-0.484	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.845	0.895	20.238	13.925	13.925	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.053	0.038	20.945	-0.192	-0.192	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.043	-0.011	17.981	0.067	0.067	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.881	-0.930	17.498	-15.206	-15.206	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.055	-0.029	11.608	-0.139	-0.139	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.021	0.003	10.994	0.325	0.325	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.022	-0.008	6.675	-0.154	-0.154	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.949	0.968	6.776	22.571	22.571	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.048	0.034	2.570	-9.327	-2.765	4.182	-2.141	-8.602	-0.003
76	B	79	SER	0	-0.005	-0.017	2.236	2.150	4.142	1.120	-1.041	-2.071	0.004
77	B	80	THR	0	0.022	0.010	2.292	-13.812	-7.069	7.180	-4.939	-8.985	0.014
78	B	81	GLY	0	0.025	0.020	3.801	3.580	4.294	0.006	-0.120	-0.601	0.000
79	B	82	THR	0	-0.063	-0.034	4.625	-2.378	-2.177	-0.001	-0.014	-0.187	0.000
80	B	83	VAL	0	0.020	0.031	6.122	1.601	1.601	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.019	0.005	8.571	-0.916	-0.916	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.063	0.032	12.139	0.048	0.048	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.006	0.011	14.811	0.258	0.258	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.051	-0.032	14.148	-0.650	-0.650	0.000	0.000	0.000	0.000
85	B	88	SER	0	0.002	-0.017	16.332	1.289	1.289	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.028	-0.030	17.151	-0.333	-0.333	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.680	-0.808	18.278	-12.936	-12.936	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.017	-0.002	18.488	-0.640	-0.640	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.034	0.006	12.723	-0.117	-0.117	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.058	-0.038	16.442	0.679	0.679	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.027	-0.005	13.303	-0.805	-0.805	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.072	0.042	15.633	0.559	0.559	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.010	0.009	16.945	0.316	0.316	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.000	0.002	18.394	0.618	0.618	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.008	-0.002	18.755	-0.365	-0.365	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.009	0.005	16.903	0.594	0.594	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.015	-0.003	18.451	-0.419	-0.419	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.046	0.046	13.743	0.560	0.560	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.073	-0.020	16.290	0.790	0.790	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.005	-0.001	11.878	-1.255	-1.255	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.010	-0.009	11.346	1.337	1.337	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.776	-0.854	11.942	-16.205	-16.205	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.020	-0.010	9.174	0.571	0.571	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.011	-0.023	12.597	0.678	0.678	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.922	-0.966	12.512	-16.141	-16.141	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.013	0.003	7.615	-1.454	-1.454	0.000	0.000	0.000	0.000
107	B	110	PRO	0	-0.014	-0.010	7.173	1.469	1.469	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.039	0.018	7.551	-0.972	-0.972	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.026	0.029	4.691	-0.568	-0.345	-0.001	-0.007	-0.215	0.000
110	B	113	PRO	0	0.024	-0.024	2.549	-4.248	-0.881	2.971	-1.447	-4.890	0.012
111	B	114	PHE	0	0.073	0.011	3.410	-3.735	-1.796	0.144	-0.476	-1.607	-0.004
112	B	115	MET	0	-0.043	0.013	5.472	0.606	0.738	-0.001	-0.008	-0.124	0.000
113	B	116	LEU	0	-0.084	-0.044	2.539	-1.225	0.288	3.235	-1.166	-3.582	0.011
114	B	117	ALA	0	-0.055	-0.009	3.447	-1.919	-0.642	0.026	-0.303	-1.001	0.000
115	B	118	GLU	-1	-0.858	-0.935	4.142	-17.787	-17.440	0.001	-0.040	-0.308	0.000
116	B	119	PHE	0	-0.151	-0.066	2.888	-5.483	-0.873	1.521	-1.258	-4.874	0.004
117	B	120	ASP	-1	-0.791	-0.911	7.447	-20.349	-20.349	0.000	0.000	0.000	0.000
118	B	121	GLY	0	-0.001	-0.026	6.286	-0.030	-0.030	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.065	-0.012	2.157	-3.916	-4.829	4.906	-0.756	-3.238	-0.007
120	B	123	VAL	0	0.016	0.006	4.239	4.774	4.991	0.000	-0.028	-0.188	0.000
121	B	124	GLY	0	-0.021	-0.010	5.887	-2.240	-2.240	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.059	-0.038	6.544	5.718	5.718	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.018	0.006	7.235	2.218	2.218	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.034	-0.009	8.118	2.654	2.654	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.072	0.025	11.193	-1.373	-1.373	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.908	-0.958	13.841	-18.998	-18.998	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.035	-0.009	8.803	1.808	1.808	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.044	-0.007	10.363	-1.917	-1.917	0.000	0.000	0.000	0.000
129	B	132	ILE	0	-0.009	-0.005	9.602	2.067	2.067	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.009	0.000	12.705	0.218	0.218	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.889	0.940	15.717	15.414	15.414	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.027	-0.011	13.750	1.097	1.097	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.008	0.002	14.406	-1.084	-1.084	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.058	0.045	11.737	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.048	0.008	11.198	1.382	1.382	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.005	0.003	13.002	1.077	1.077	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.789	-0.896	14.791	-18.435	-18.435	0.000	0.000	0.000	0.000
138	B	141	ASN	0	-0.022	-0.043	16.668	1.970	1.970	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.046	-0.025	15.746	1.010	1.010	0.000	0.000	0.000	0.000
140	B	143	ILE	0	0.004	0.013	18.072	0.952	0.952	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.033	-0.015	20.641	0.993	0.993	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.115	-0.051	21.672	0.710	0.710	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.008	0.000	24.306	0.430	0.430	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.021	-0.009	23.275	0.438	0.438	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.069	-0.026	18.913	0.083	0.083	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.924	0.957	22.967	11.943	11.943	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.915	-0.957	21.921	-12.814	-12.814	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.889	-0.937	18.774	-16.729	-16.729	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.019	0.002	16.727	-0.654	-0.654	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.025	-0.014	10.084	0.304	0.304	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.012	-0.013	12.873	-0.895	-0.895	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.009	-0.009	5.535	-0.617	-0.617	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.026	0.024	9.131	0.595	0.595	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.039	-0.029	2.846	-0.091	1.268	0.298	-0.557	-1.100	-0.003
155	B	158	ASN	0	0.046	0.035	7.806	0.749	0.749	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.918	0.938	8.914	14.534	14.534	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.852	-0.921	10.600	-15.629	-15.629	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.115	-0.071	12.077	0.908	0.908	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.866	-0.914	15.747	-13.769	-13.769	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.104	-0.055	18.263	0.290	0.290	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.012	-0.028	18.085	0.269	0.269	0.000	0.000	0.000	0.000
162	B	165	GLN	0	0.007	0.030	16.954	-0.084	-0.084	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.018	-0.014	15.517	0.039	0.039	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.011	0.015	12.008	-0.449	-0.449	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.062	0.022	9.692	-0.066	-0.066	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.064	-0.001	7.990	-1.183	-1.183	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.044	-0.025	9.067	0.843	0.843	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.031	0.035	8.611	-0.526	-0.526	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.046	-0.030	10.510	1.298	1.298	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.007	-0.008	12.922	-0.403	-0.403	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.012	-0.017	15.840	1.019	1.019	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.002	-0.010	17.512	0.929	0.929	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.020	0.011	16.531	-1.355	-1.355	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.837	-0.918	16.273	-13.187	-13.187	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.024	-0.027	17.724	-0.256	-0.256	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.032	0.000	18.669	0.609	0.609	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.048	-0.020	14.675	0.252	0.252	0.000	0.000	0.000	0.000
178	B	181	TYR	0	0.006	-0.004	15.877	-0.804	-0.804	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.947	-0.961	18.303	-11.475	-11.475	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.054	-0.025	21.412	-0.295	-0.295	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.029	-0.030	23.303	-0.046	-0.046	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.022	0.019	16.510	-0.076	-0.076	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.034	0.002	20.683	0.965	0.965	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.061	-0.055	18.902	-0.425	-0.425	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.054	-0.013	17.102	0.893	0.893	0.000	0.000	0.000	0.000
186	B	189	ASN	0	0.005	-0.015	17.579	-1.044	-1.044	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.024	0.002	13.206	-0.280	-0.280	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.061	-0.019	15.606	1.064	1.064	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.939	0.957	14.780	19.805	19.805	0.000	0.000	0.000	0.000
190	B	193	THR	0	0.003	0.006	15.322	-0.726	-0.726	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.025	0.016	13.564	0.388	0.388	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.009	-0.020	9.067	-1.922	-1.922	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.012	0.024	7.754	3.000	3.000	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.076	-0.040	9.278	-0.544	-0.544	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.015	0.001	11.248	1.822	1.822	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.019	-0.015	14.515	-0.138	-0.138	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.013	0.004	14.783	-0.228	-0.228	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.876	0.921	18.045	13.633	13.633	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.116	0.036	20.227	0.571	0.571	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.058	-0.044	17.591	-0.483	-0.483	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.011	0.006	20.726	0.659	0.659	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.021	0.022	22.374	-0.557	-0.557	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.000	-0.010	24.222	0.543	0.543	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.053	-0.031	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.002	0.002	28.722	0.234	0.234	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.005	-0.010	24.277	-0.243	-0.243	0.000	0.000	0.000	0.000
207	B	210	LEU	0	-0.002	0.000	23.932	0.080	0.080	0.000	0.000	0.000	0.000
208	B	211	LEU	0	0.017	0.006	19.520	-0.305	-0.305	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.167	-0.051	16.739	-0.441	-0.441	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.876	-0.937	21.074	-11.386	-11.386	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.913	-0.944	24.262	-11.061	-11.061	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.056	-0.014	21.146	-0.030	-0.030	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.002	-0.006	13.478	0.007	0.007	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.046	0.013	11.580	-0.525	-0.525	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.004	-0.001	4.853	0.973	0.973	0.000	0.000	0.000	0.000
216	B	220	VAL	0	0.007	0.021	8.035	-0.851	-0.851	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.808	-0.900	1.841	-103.824	-104.294	11.177	-5.539	-5.168	-0.078
218	B	222	THR	0	0.023	-0.012	4.727	-2.088	-1.719	-0.001	-0.059	-0.310	0.000
219	B	223	GLY	0	0.027	0.029	2.396	0.171	1.773	3.442	-1.838	-3.206	-0.017
220	B	224	ALA	0	-0.040	-0.008	2.291	-16.183	-12.464	5.445	-2.775	-6.389	-0.039
221	B	225	SER	0	-0.034	-0.056	2.539	0.144	3.035	1.047	-1.152	-2.787	-0.008
222	B	226	TYR	0	0.003	-0.019	3.731	4.157	4.494	0.011	-0.003	-0.345	0.000
223	B	227	ILE	0	-0.021	0.017	7.428	-2.647	-2.647	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.051	-0.036	7.865	0.992	0.992	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.097	0.035	9.860	0.244	0.244	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.036	0.030	11.954	-0.247	-0.247	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.023	-0.020	13.749	0.260	0.260	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.026	0.012	15.044	0.361	0.361	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.077	-0.041	15.979	0.986	0.986	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.013	0.005	13.237	0.470	0.470	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.948	-0.964	16.582	-13.187	-13.187	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.995	0.993	19.497	14.147	14.147	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.010	0.005	16.845	0.389	0.389	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.026	-0.022	14.860	0.515	0.515	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.990	-0.990	19.977	-10.704	-10.704	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.038	-0.016	23.255	0.492	0.492	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.027	-0.014	19.523	0.268	0.268	0.000	0.000	0.000	0.000
238	B	242	GLY	0	-0.010	0.011	23.229	0.307	0.307	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.050	-0.018	18.108	0.231	0.231	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.946	0.965	19.449	11.064	11.064	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.949	0.979	12.595	15.663	15.663	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.912	0.968	12.029	14.191	14.191	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.033	-0.012	12.888	0.323	0.323	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.022	-0.012	8.549	0.107	0.107	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.864	-0.911	8.596	-19.538	-19.538	0.000	0.000	0.000	0.000
246	B	250	TYR	0	-0.001	-0.011	11.251	0.869	0.869	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.045	-0.032	14.239	-0.318	-0.318	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.069	0.035	16.590	0.391	0.391	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.936	0.971	19.730	9.457	9.457	0.000	0.000	0.000	0.000
250	B	291	CYS	0	0.000	0.022	16.165	0.016	0.016	0.000	0.000	0.000	0.000
251	B	255	ASN	0	-0.002	-0.025	21.580	-0.184	-0.184	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.924	-0.975	24.445	-9.753	-9.753	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.016	0.075	22.094	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	258	PRO	0	0.010	-0.014	22.846	-0.162	-0.162	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.111	-0.086	24.249	0.125	0.125	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.047	-0.006	21.076	0.094	0.094	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.000	0.004	23.650	0.018	0.018	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.822	-0.913	21.479	-12.699	-12.699	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.029	-0.012	17.973	0.125	0.125	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.029	0.005	19.175	-0.419	-0.419	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.026	0.010	15.173	-0.171	-0.171	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.066	0.047	18.951	0.121	0.121	0.000	0.000	0.000	0.000
263	B	267	LEU	0	0.002	-0.003	15.391	-0.395	-0.395	0.000	0.000	0.000	0.000
264	B	268	GLY	0	-0.003	-0.008	19.408	0.442	0.442	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.070	-0.037	21.683	0.385	0.385	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.948	0.992	21.129	14.140	14.140	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.827	-0.934	22.399	-13.569	-13.569	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.083	-0.038	17.231	0.222	0.222	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.036	-0.011	18.777	-0.445	-0.445	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.037	-0.009	13.235	-0.217	-0.217	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.026	0.015	17.417	0.489	0.489	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.051	0.020	17.815	-0.726	-0.726	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.010	-0.016	17.860	-0.463	-0.463	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.809	-0.897	14.414	-15.668	-15.668	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.042	-0.027	13.072	-1.293	-1.293	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.033	-0.003	14.510	-0.533	-0.533	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.035	0.006	9.211	0.034	0.034	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.026	-0.023	15.216	0.516	0.516	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.908	-0.952	13.720	-13.971	-13.971	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.092	-0.052	16.988	0.755	0.755	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.099	0.038	20.590	-0.197	-0.197	0.000	0.000	0.000	0.000
282	B	286	SER	0	0.016	0.018	23.161	0.431	0.431	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.028	0.010	23.897	-0.218	-0.218	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.862	0.912	24.989	8.679	8.679	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.965	0.985	19.659	10.351	10.351	0.000	0.000	0.000	0.000
286	B	290	LEU	0	0.002	0.004	17.713	0.091	0.091	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.088	0.040	10.622	0.675	0.675	0.000	0.000	0.000	0.000
288	B	293	LEU	0	-0.006	0.025	13.659	0.166	0.166	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.016	0.008	10.087	-0.828	-0.828	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.021	0.001	10.770	-1.667	-1.667	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.037	-0.007	7.889	1.395	1.395	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.001	-0.008	10.735	-0.659	-0.659	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.017	-0.027	3.875	-0.925	-0.734	0.000	-0.020	-0.170	0.000
294	B	299	ASP	-1	-0.838	-0.886	9.056	-19.098	-19.098	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.022	-0.004	6.488	-0.796	-0.796	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.030	0.011	9.041	1.750	1.750	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.005	0.027	11.513	-1.188	-1.188	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.034	-0.035	12.627	-0.341	-0.341	0.000	0.000	0.000	0.000
299	B	304	THR	0	0.024	-0.003	7.509	1.254	1.254	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.011	0.036	10.877	-0.146	-0.146	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.016	-0.014	11.760	1.159	1.159	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.054	-0.062	9.939	0.489	0.489	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.020	0.011	10.789	-1.149	-1.149	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.029	-0.005	6.078	-1.104	-1.104	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.010	-0.008	8.155	1.651	1.651	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.081	0.039	6.246	-2.050	-2.050	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.018	-0.011	3.548	4.437	4.655	0.009	-0.050	-0.177	0.000
308	B	313	THR	0	-0.069	-0.031	5.074	2.187	2.211	-0.001	-0.003	-0.020	0.000
309	B	314	PHE	0	0.003	0.003	8.563	2.166	2.166	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.002	-0.002	6.045	1.464	1.464	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.852	0.941	6.405	24.589	24.589	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.771	0.899	9.553	16.312	16.312	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.048	-0.037	12.202	1.696	1.696	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.115	0.073	12.049	-1.766	-1.766	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.034	-0.038	10.874	-0.010	-0.010	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.801	-0.869	12.705	-16.443	-16.443	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.014	-0.021	9.389	-0.165	-0.165	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.722	-0.868	13.902	-14.811	-14.811	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.889	0.937	13.642	19.128	19.128	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.926	0.989	16.873	13.029	13.029	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.132	-0.094	20.102	0.998	0.998	0.000	0.000	0.000	0.000
322	B	327	ASN	0	0.005	0.024	16.783	-0.833	-0.833	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.893	0.943	17.076	14.526	14.526	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.017	0.004	11.608	-0.769	-0.769	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.009	0.010	15.636	1.041	1.041	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.016	-0.009	12.377	-0.983	-0.983	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.052	0.013	16.432	1.040	1.040	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.041	-0.011	16.412	-0.842	-0.842	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.023	0.014	13.612	0.333	0.333	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.057	-0.024	15.610	-1.602	-1.602	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:886:4IG)