FMO DATABASE

FMODB ID: XR1Q8

Calculation Name: 2G1S-A-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: A

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	-5209524.813096
FMO2-HF: Nuclear repulsion	5078616.205962
FMO2-HF: Total energy	-130908.607133
FMO2-MP2: Total energy	-131287.521745

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.
-337.859	-307.737	109.866	-50.005	-89.986	0.276

Interactive mode: IFIE and PIEDA for fragment #331(A:885:4IG)

Summations of interaction energy for fragment #331(A:885:4IG)

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.
-337.859	-307.737	109.866	-50.005	-89.986	-0.276

Interaction energy analysis for fragmet #331(A:885:4IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.723 / q_NPA : 0.827

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	0.804	0.896	17.461	15.344	15.344	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.051	0.045	14.588	-0.548	-0.548	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.004	0.010	11.123	0.706	0.706	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.018	0.006	11.423	-0.625	-0.625	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.039	-0.018	5.447	-0.771	-0.771	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.019	-0.015	8.132	1.548	1.548	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.025	0.006	6.877	-2.272	-2.272	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.049	0.022	5.484	1.549	1.549	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.044	0.012	6.629	-1.029	-1.029	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.788	-0.892	7.008	-20.238	-20.238	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.117	-0.050	3.973	-2.584	-2.229	0.000	-0.061	-0.294	0.000
12	A	14	GLN	0	0.028	0.044	2.068	-15.326	-12.657	9.964	-4.075	-8.558	0.003
13	A	15	TYR	0	0.025	0.020	2.212	-3.297	-1.849	3.237	-1.064	-3.620	0.011
14	A	16	TYR	0	-0.035	-0.029	3.110	-4.036	-3.052	0.105	-0.376	-0.713	-0.005
15	A	17	GLY	0	0.053	0.022	5.825	2.070	2.070	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.981	-0.985	9.158	-16.624	-16.624	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.042	-0.013	10.020	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.036	-0.013	13.332	0.350	0.350	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.015	0.009	12.360	-0.265	-0.265	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.034	0.023	16.828	0.332	0.332	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.083	-0.025	20.384	0.094	0.094	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.051	-0.008	23.871	0.319	0.319	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.018	-0.001	19.757	-0.257	-0.257	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.039	0.036	17.837	-0.295	-0.295	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.000	-0.014	15.746	-0.572	-0.572	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.037	0.020	10.863	0.176	0.176	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.971	1.001	9.550	17.591	17.591	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.002	0.003	6.195	-0.938	-0.938	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.060	0.035	2.325	-1.967	0.819	2.455	-1.172	-4.069	0.003
30	A	32	PHE	0	-0.022	-0.010	4.035	-2.873	-2.542	0.001	-0.062	-0.270	0.000
31	A	33	ASP	-1	-0.661	-0.764	1.551	-134.386	-149.725	40.894	-15.379	-10.176	-0.126
32	A	34	THR	0	-0.030	-0.008	4.123	-0.475	-0.167	0.001	-0.064	-0.246	0.000
33	A	35	GLY	0	0.023	-0.003	1.994	8.232	8.196	2.949	-1.713	-1.201	-0.002
34	A	36	SER	0	-0.102	-0.061	2.832	11.289	12.560	0.117	0.316	-1.703	-0.002
35	A	37	SER	0	0.033	-0.009	4.764	1.854	1.923	-0.001	-0.006	-0.063	0.000
36	A	38	ASN	0	-0.024	-0.008	7.214	2.755	2.755	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.038	0.025	6.997	-3.273	-3.273	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.039	-0.015	4.398	4.137	4.550	-0.001	-0.020	-0.392	0.000
39	A	41	VAL	0	0.040	0.032	7.916	-2.173	-2.173	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.040	0.013	9.746	0.751	0.751	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.037	0.027	12.470	0.988	0.988	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.022	0.028	15.936	0.046	0.046	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.903	0.943	18.658	13.836	13.836	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.086	-0.044	11.166	-0.523	-0.523	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.017	0.023	16.567	0.532	0.532	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.943	0.962	16.645	12.638	12.638	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.010	-0.002	18.074	0.105	0.105	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.029	-0.004	12.302	-0.264	-0.264	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.028	-0.009	13.326	-0.151	-0.151	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.067	0.023	9.203	0.230	0.230	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.095	-0.040	13.480	0.464	0.464	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.044	-0.032	11.628	0.801	0.801	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.018	0.040	7.339	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.825	0.922	12.735	16.247	16.247	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.064	-0.043	13.984	-0.869	-0.869	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.030	-0.012	15.149	0.588	0.588	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.844	-0.920	16.868	-12.146	-12.146	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.017	0.005	20.541	0.236	0.236	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.133	-0.073	22.008	0.461	0.461	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.862	-0.921	23.370	-10.747	-10.747	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.121	-0.086	21.830	0.179	0.179	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.055	-0.036	24.059	0.175	0.175	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.059	-0.049	22.569	0.377	0.377	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.016	0.006	20.604	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.900	0.953	22.143	11.898	11.898	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.041	0.022	21.960	-0.549	-0.549	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.834	0.899	20.145	13.822	13.822	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.017	-0.005	20.446	0.467	0.467	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.024	0.013	18.373	0.263	0.263	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.898	-0.945	17.386	-15.050	-15.050	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.065	-0.028	11.176	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.010	-0.011	10.990	0.359	0.359	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.020	-0.015	6.661	0.058	0.058	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.948	0.960	6.955	21.970	21.970	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.061	0.045	2.624	-7.584	-1.518	3.262	-1.847	-7.480	-0.002
76	A	79	SER	0	0.004	-0.013	2.203	-1.228	-0.228	2.402	-1.161	-2.242	-0.010
77	A	80	THR	0	-0.008	-0.010	1.874	-4.665	1.090	3.871	-3.450	-6.176	0.006
78	A	81	GLY	0	0.040	0.023	4.014	2.785	3.305	0.001	-0.059	-0.463	0.000
79	A	82	THR	0	-0.070	-0.036	4.504	-2.892	-2.663	-0.001	-0.020	-0.209	0.000
80	A	83	VAL	0	0.034	0.029	5.700	1.041	1.041	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.027	0.018	8.339	-0.767	-0.767	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.070	0.038	11.904	0.087	0.087	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.002	0.017	14.671	0.598	0.598	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.036	-0.017	14.098	-0.549	-0.549	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.042	-0.056	16.391	1.312	1.312	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.007	-0.003	17.037	-0.433	-0.433	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.662	-0.794	18.387	-12.798	-12.798	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.043	-0.014	18.692	-0.588	-0.588	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.031	0.003	12.941	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.057	-0.019	16.427	0.593	0.593	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.051	0.003	12.962	-0.914	-0.914	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.039	0.024	15.399	0.455	0.455	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.012	-0.022	16.715	0.293	0.293	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.010	0.013	18.270	0.607	0.607	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.010	0.007	18.613	-0.472	-0.472	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.000	0.004	16.458	0.418	0.418	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.018	0.002	18.509	-0.290	-0.290	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.040	0.018	13.648	0.590	0.590	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.059	-0.022	16.263	0.813	0.813	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.010	-0.012	12.001	-1.238	-1.238	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.010	-0.012	11.386	1.325	1.325	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.755	-0.852	11.983	-16.232	-16.232	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.013	-0.020	9.287	0.552	0.552	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.007	-0.030	12.716	0.812	0.812	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.964	-0.977	12.396	-15.913	-15.913	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.018	0.002	7.166	-1.213	-1.213	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.007	-0.001	6.594	1.290	1.290	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.046	0.011	7.508	-1.013	-1.013	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.019	0.035	6.447	-0.387	-0.387	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.017	-0.020	2.844	-2.947	0.170	2.083	-1.361	-3.840	0.010
111	A	114	PHE	0	0.037	-0.016	2.976	-4.012	-1.654	0.423	-0.618	-2.163	-0.005
112	A	115	MET	0	0.000	0.033	5.451	0.148	0.294	-0.001	-0.006	-0.140	0.000
113	A	116	LEU	0	-0.089	-0.038	2.477	-0.825	0.619	2.930	-1.224	-3.150	0.010
114	A	117	ALA	0	-0.054	-0.011	3.256	-4.432	-2.177	0.077	-0.937	-1.394	-0.006
115	A	118	GLU	-1	-0.869	-0.945	4.127	-17.104	-16.823	0.001	-0.042	-0.241	0.000
116	A	119	PHE	0	-0.102	-0.042	2.739	-5.279	-1.122	2.549	-1.221	-5.486	0.008
117	A	120	ASP	-1	-0.782	-0.904	7.431	-19.736	-19.736	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.027	-0.019	6.551	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.090	-0.030	2.291	-4.507	-4.236	3.115	-0.551	-2.835	-0.006
120	A	123	VAL	0	0.013	0.004	4.295	4.787	4.999	-0.001	-0.019	-0.192	0.000
121	A	124	GLY	0	-0.016	-0.006	5.876	-2.983	-2.983	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.056	-0.033	6.701	5.597	5.597	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.025	0.014	7.396	2.338	2.338	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.041	0.003	8.280	2.666	2.666	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.063	0.030	11.242	-1.471	-1.471	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.923	-0.964	13.802	-19.039	-19.039	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.040	-0.014	8.466	2.856	2.856	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.034	-0.007	10.422	-1.954	-1.954	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.002	0.005	10.356	2.221	2.221	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.014	-0.018	12.738	0.304	0.304	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.886	0.934	15.464	16.411	16.411	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.005	0.011	13.586	1.095	1.095	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.017	0.004	14.640	-0.945	-0.945	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.056	0.040	11.845	-0.095	-0.095	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.058	0.026	11.190	1.283	1.283	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.019	0.003	13.147	1.166	1.166	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.805	-0.883	14.921	-18.090	-18.090	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.020	-0.038	16.859	1.932	1.932	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.025	-0.012	15.489	0.932	0.932	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.032	-0.006	17.542	0.908	0.908	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.059	-0.030	20.714	0.959	0.959	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.108	-0.058	21.489	0.916	0.916	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.026	0.000	24.319	0.508	0.508	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.015	-0.012	23.165	0.407	0.407	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.059	-0.025	18.607	0.127	0.127	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.948	0.975	22.860	11.678	11.678	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.934	-0.970	21.526	-12.889	-12.889	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.889	-0.950	18.578	-16.660	-16.660	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.045	0.018	16.830	-0.610	-0.610	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.014	-0.007	10.117	0.300	0.300	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.000	-0.005	12.886	-0.567	-0.567	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.011	-0.019	5.309	-0.459	-0.459	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.030	0.023	9.269	0.513	0.513	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.025	-0.026	2.769	-0.508	0.830	0.276	-0.570	-1.044	-0.003
155	A	158	ASN	0	0.064	0.055	7.867	0.468	0.468	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.923	0.941	8.976	14.178	14.178	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.860	-0.944	10.912	-16.409	-16.409	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.096	-0.075	11.654	0.911	0.911	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.955	-0.956	14.879	-12.377	-12.377	0.000	0.000	0.000	0.000
160	A	163	ASN	0	0.007	0.008	17.072	0.041	0.041	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.029	0.024	17.019	-0.281	-0.281	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.083	-0.053	17.698	0.464	0.464	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.009	0.010	15.386	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.003	0.005	12.687	-0.287	-0.287	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.069	0.011	9.583	-0.145	-0.145	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.044	0.001	8.043	-1.145	-1.145	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.086	-0.053	9.115	1.220	1.220	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.001	0.026	8.577	-0.430	-0.430	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.046	-0.033	10.500	1.199	1.199	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.005	-0.009	13.121	-0.649	-0.649	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.003	-0.015	15.821	1.017	1.017	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.036	0.016	17.440	0.894	0.894	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.012	0.012	16.438	-0.995	-0.995	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.844	-0.909	16.224	-13.158	-13.158	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.004	-0.020	17.776	-0.246	-0.246	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.042	-0.011	18.849	0.635	0.635	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.053	-0.035	14.835	0.087	0.087	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.019	0.016	16.011	-0.768	-0.768	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.954	-0.963	18.412	-11.229	-11.229	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.035	-0.018	21.280	-0.312	-0.312	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.019	-0.020	23.513	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.042	0.022	16.607	-0.199	-0.199	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.077	-0.030	20.435	1.179	1.179	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.054	-0.039	19.404	-0.338	-0.338	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.030	-0.004	17.024	0.784	0.784	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.001	-0.004	17.890	-0.967	-0.967	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.036	-0.002	13.259	-0.351	-0.351	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.034	-0.009	14.994	1.109	1.109	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.865	0.933	15.848	17.836	17.836	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.005	0.009	15.023	-1.169	-1.169	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.068	-0.004	13.591	0.653	0.653	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.014	-0.005	9.069	-1.901	-1.901	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.001	0.017	7.679	3.100	3.100	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.042	-0.036	9.294	-1.419	-1.419	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.017	0.006	11.249	1.791	1.791	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.004	-0.010	14.407	-0.215	-0.215	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.063	-0.009	14.453	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.754	0.853	17.648	14.688	14.688	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.083	0.042	20.281	0.551	0.551	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.011	0.005	17.159	-0.446	-0.446	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.010	-0.002	20.329	0.481	0.481	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.041	0.031	21.427	-0.540	-0.540	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.026	0.022	23.936	0.512	0.512	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.041	-0.025	26.356	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.004	-0.027	27.644	0.494	0.494	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.012	-0.004	24.027	-0.377	-0.377	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.002	0.011	23.377	0.109	0.109	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.015	0.006	19.124	-0.158	-0.158	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.143	-0.068	16.603	-0.393	-0.393	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.806	-0.890	20.744	-11.873	-11.873	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.974	-0.987	23.227	-11.611	-11.611	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.042	-0.009	21.023	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.012	0.005	12.750	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.036	0.020	11.366	-0.397	-0.397	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.012	0.001	4.495	0.622	0.692	-0.001	-0.002	-0.067	0.000
216	A	220	VAL	0	0.012	0.018	7.994	-0.745	-0.745	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.769	-0.872	1.780	-104.924	-107.930	14.741	-6.316	-5.419	-0.082
218	A	222	THR	0	0.014	-0.013	4.559	-2.023	-1.614	0.000	-0.079	-0.329	0.000
219	A	223	GLY	0	0.027	0.019	2.283	0.459	1.268	5.139	-2.328	-3.619	-0.019
220	A	224	ALA	0	-0.046	-0.016	2.279	-17.636	-13.448	6.013	-2.783	-7.418	-0.049
221	A	225	SER	0	-0.020	-0.045	2.278	0.238	2.684	3.198	-1.711	-3.933	-0.010
222	A	226	TYR	0	-0.034	-0.028	3.445	3.607	3.978	0.035	0.065	-0.470	0.000
223	A	227	ILE	0	-0.013	0.029	7.172	-2.919	-2.919	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.049	-0.029	7.608	0.920	0.920	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.101	0.041	9.603	0.181	0.181	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.020	0.016	11.506	-0.457	-0.457	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.044	-0.025	13.498	0.361	0.361	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.031	-0.015	14.958	0.479	0.479	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.018	-0.006	15.867	0.748	0.748	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.016	0.002	12.858	0.466	0.466	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.888	-0.935	16.238	-13.887	-13.887	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.910	0.968	18.729	12.775	12.775	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.002	-0.013	16.816	0.419	0.419	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.033	-0.026	14.248	0.572	0.572	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.953	-0.974	19.302	-11.039	-11.039	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.050	-0.016	22.579	0.514	0.514	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.050	-0.021	18.819	0.313	0.313	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.020	0.029	22.364	0.298	0.298	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.062	-0.031	16.896	0.182	0.182	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.852	0.925	17.501	12.005	12.005	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.979	1.010	12.447	15.202	15.202	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.848	0.929	10.897	15.413	15.413	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.061	-0.044	8.698	-0.245	-0.245	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.024	-0.009	5.391	-0.282	-0.282	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.794	-0.871	7.487	-18.153	-18.153	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.064	0.015	9.335	0.772	0.772	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.030	-0.015	12.798	-0.137	-0.137	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.057	0.025	15.018	0.412	0.412	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.880	0.947	18.440	10.085	10.085	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.049	0.037	15.217	0.065	0.065	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.003	-0.016	20.750	-0.198	-0.198	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.902	-0.971	22.782	-10.412	-10.412	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.012	0.024	21.028	-0.072	-0.072	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.017	-0.011	21.705	-0.140	-0.140	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.088	-0.035	23.612	0.211	0.211	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.025	0.015	20.032	0.132	0.132	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.014	0.002	23.465	0.034	0.034	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.838	-0.910	21.291	-12.807	-12.807	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.030	-0.016	17.532	0.152	0.152	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.029	-0.016	19.107	-0.380	-0.380	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.033	0.008	15.367	-0.381	-0.381	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.057	0.056	18.727	-0.278	-0.278	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.035	0.002	15.344	-0.346	-0.346	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.019	-0.009	19.190	0.462	0.462	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.019	-0.006	21.421	0.449	0.449	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.950	0.949	22.278	12.386	12.386	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.906	-0.944	21.843	-13.753	-13.753	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.013	0.002	17.090	0.174	0.174	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.023	0.003	18.620	-0.438	-0.438	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.044	-0.008	13.123	-0.268	-0.268	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.015	0.006	17.388	0.583	0.583	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.021	0.010	17.580	-0.781	-0.781	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.003	-0.025	17.659	-0.452	-0.452	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.827	-0.922	14.253	-15.747	-15.747	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.041	-0.033	12.856	-1.313	-1.313	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.014	0.024	14.029	-0.646	-0.646	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.030	0.016	8.835	0.092	0.092	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.018	-0.032	14.761	0.383	0.383	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.906	-0.952	12.729	-14.122	-14.122	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.046	-0.040	17.065	0.720	0.720	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.093	0.050	20.289	-0.222	-0.222	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.044	-0.015	22.372	0.332	0.332	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.018	0.011	22.827	-0.271	-0.271	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.903	0.935	23.651	8.692	8.692	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.958	0.984	18.603	10.686	10.686	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.028	-0.011	15.834	0.102	0.102	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.036	0.012	9.321	0.520	0.520	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.015	0.018	12.639	0.150	0.150	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.043	-0.015	9.560	-0.971	-0.971	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.010	-0.006	10.320	-1.812	-1.812	0.000	0.000	0.000	0.000
291	A	296	HIS	0	0.023	0.009	5.856	1.615	1.615	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.012	0.002	10.128	0.165	0.165	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.021	-0.021	4.732	-1.026	-0.917	-0.001	-0.002	-0.106	0.000
294	A	299	ASP	-1	-0.809	-0.875	8.558	-19.628	-19.628	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.045	-0.004	6.946	-0.482	-0.482	0.000	0.000	0.000	0.000
296	A	301	PRO	0	-0.010	-0.002	9.285	1.766	1.766	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.019	0.026	11.463	-1.178	-1.178	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.031	-0.035	12.844	-0.195	-0.195	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.018	0.008	7.659	0.103	0.103	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.028	0.013	11.038	0.016	0.016	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.015	-0.018	11.757	1.053	1.053	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.038	-0.027	8.937	1.033	1.033	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.019	0.017	10.628	-1.091	-1.091	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.005	5.853	-1.105	-1.105	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.014	-0.022	7.983	1.102	1.102	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.068	0.034	6.262	-1.719	-1.719	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.014	-0.016	3.128	3.981	4.281	0.035	-0.084	-0.251	0.000
308	A	313	THR	0	-0.065	-0.037	5.171	2.267	2.285	-0.001	-0.003	-0.014	0.000
309	A	314	PHE	0	-0.008	-0.004	8.557	2.199	2.199	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.002	-0.009	6.086	1.417	1.417	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.845	0.939	6.397	24.658	24.658	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.795	0.921	9.500	16.216	16.216	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.028	-0.017	12.090	1.650	1.650	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.130	0.084	12.179	-1.561	-1.561	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.028	-0.037	10.711	0.040	0.040	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.864	-0.927	12.431	-16.731	-16.731	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.025	-0.029	9.342	-0.355	-0.355	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.722	-0.876	13.957	-14.790	-14.790	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.882	0.926	13.767	19.033	19.033	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.928	0.983	17.091	12.712	12.712	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.079	-0.051	20.163	0.929	0.929	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.026	0.000	16.981	-0.696	-0.696	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.885	0.941	17.232	14.543	14.543	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.032	0.013	11.632	-0.634	-0.634	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.011	0.005	15.681	1.157	1.157	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.001	0.001	12.264	-0.988	-0.988	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.027	0.004	16.269	1.091	1.091	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.034	-0.013	16.302	-0.820	-0.820	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.005	0.002	13.611	0.341	0.341	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.016	0.007	15.676	-1.695	-1.695	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:885:4IG)