FMO DATABASE

FMODB ID: P9YL2

Calculation Name: 2G24-A-Xray3

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 7IG

PDB ID: 2G24

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	7IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5208866.931157
FMO2-HF: Nuclear repulsion	5078374.323201
FMO2-HF: Total energy	-130492.607956
FMO2-MP2: Total energy	-130870.408256

3D Structure

Snapshot

Ligand structure

7IG

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-310.925	-286.737	84.091	-39.678	-68.600	0.236

Interactive mode: IFIE and PIEDA for fragment #331(A:334:7IG)

Summations of interaction energy for fragment #331(A:334:7IG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-310.925	-286.737	84.091	-39.678	-68.6	-0.236

Interaction energy analysis for fragmet #331(A:334:7IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.845

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	0.807	0.895	19.391	14.787	14.787	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.046	0.031	17.363	-0.379	-0.379	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.007	0.013	12.513	0.613	0.613	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.018	0.005	14.736	-0.608	-0.608	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.053	-0.031	9.929	-0.769	-0.769	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.026	-0.013	11.920	1.794	1.794	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.029	0.000	11.316	-3.173	-3.173	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.064	0.034	5.142	1.276	1.276	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.035	0.007	7.801	-2.033	-2.033	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.805	-0.909	9.962	-19.745	-19.745	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.114	-0.060	6.422	-1.836	-1.836	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.005	0.018	3.123	-6.305	-5.149	0.080	-0.300	-0.936	-0.002
13	A	15	TYR	0	0.028	0.020	6.793	3.006	3.006	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.006	-0.006	6.769	-2.654	-2.654	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.065	0.033	8.386	2.450	2.450	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.964	-0.980	10.121	-18.402	-18.402	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.032	-0.008	10.552	0.368	0.368	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.029	-0.009	13.491	0.160	0.160	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.004	-0.011	12.551	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.047	0.032	17.006	0.290	0.290	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.095	-0.035	20.520	0.112	0.112	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.046	-0.018	23.989	0.336	0.336	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.010	0.007	19.842	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.014	0.019	17.749	-0.385	-0.385	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.002	-0.004	15.163	-0.337	-0.337	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.027	0.010	10.770	0.051	0.051	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.958	0.992	9.834	19.723	19.723	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.006	-0.005	6.191	-1.447	-1.447	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.064	0.040	2.314	0.479	1.139	1.506	-0.397	-1.770	-0.001
30	A	32	PHE	0	-0.013	-0.004	4.407	-1.353	-1.178	-0.001	-0.017	-0.157	0.000
31	A	33	ASP	-1	-0.668	-0.781	1.605	-126.771	-134.900	29.353	-12.170	-9.054	-0.120
32	A	34	THR	0	0.001	0.021	4.638	0.671	0.847	-0.001	-0.028	-0.148	0.000
33	A	35	GLY	0	-0.011	-0.012	2.309	7.015	7.727	0.755	-0.615	-0.851	0.001
34	A	36	SER	0	-0.072	-0.053	3.114	8.297	9.750	0.017	-0.381	-1.089	0.000
35	A	37	SER	0	0.029	-0.007	5.241	1.102	1.145	-0.001	-0.002	-0.040	0.000
36	A	38	ASN	0	-0.017	0.000	7.202	2.499	2.499	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.032	0.023	6.896	-3.298	-3.298	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.037	-0.012	4.398	3.496	3.937	-0.001	-0.023	-0.418	0.000
39	A	41	VAL	0	0.035	0.026	7.982	-2.111	-2.111	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.039	0.018	9.737	0.948	0.948	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.015	0.006	12.118	1.042	1.042	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.028	0.024	15.590	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.896	0.936	18.324	13.908	13.908	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.068	-0.026	9.727	-0.585	-0.585	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.010	0.013	16.053	0.502	0.502	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.981	0.977	16.030	13.384	13.384	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.027	-0.010	17.062	0.039	0.039	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.014	0.007	11.808	-0.385	-0.385	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.017	-0.022	11.926	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.054	0.022	7.968	0.192	0.192	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.075	-0.030	12.519	0.667	0.667	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.046	-0.033	10.422	0.958	0.958	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.015	0.036	6.289	-0.670	-0.670	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.836	0.933	11.593	17.651	17.651	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.061	-0.044	13.645	-0.906	-0.906	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.044	-0.022	15.068	0.639	0.639	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.835	-0.905	16.756	-12.615	-12.615	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.018	0.001	20.476	0.369	0.369	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.145	-0.085	21.851	0.549	0.549	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.870	-0.922	23.219	-11.300	-11.300	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.122	-0.080	21.931	0.184	0.184	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.026	-0.018	24.128	0.166	0.166	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.073	-0.050	22.691	0.382	0.382	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.001	0.011	20.621	0.011	0.011	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.866	0.935	22.299	11.931	11.931	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.020	0.006	22.075	-0.506	-0.506	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.005	0.002	20.242	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.015	-0.017	20.531	0.525	0.525	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.054	-0.020	18.622	0.272	0.272	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.914	-0.954	15.693	-17.584	-17.584	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.051	-0.011	11.757	-0.234	-0.234	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.043	0.025	10.568	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.050	-0.029	6.833	0.191	0.191	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.933	0.968	6.274	23.045	23.045	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.033	0.012	2.356	-6.678	-0.993	4.549	-2.039	-8.194	-0.001
76	A	79	SER	0	0.009	-0.008	2.178	-0.588	0.102	2.855	-1.203	-2.341	-0.009
77	A	80	THR	0	-0.001	-0.002	1.692	-6.352	-2.951	10.486	-5.250	-8.638	0.010
78	A	81	GLY	0	0.037	0.014	3.627	0.549	1.394	0.011	-0.134	-0.722	0.000
79	A	82	THR	0	-0.051	-0.026	4.340	-1.836	-1.617	0.000	-0.029	-0.189	0.000
80	A	83	VAL	0	0.017	0.026	5.154	0.695	0.695	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.025	0.006	7.717	-0.227	-0.227	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.059	0.029	11.473	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.010	-0.007	14.291	0.712	0.712	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.006	0.007	14.092	-0.701	-0.701	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.029	-0.027	16.443	1.282	1.282	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.001	0.002	17.226	-0.372	-0.372	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.670	-0.802	18.471	-13.017	-13.017	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.042	-0.018	18.789	-0.537	-0.537	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.026	0.007	13.160	-0.309	-0.309	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.048	-0.023	16.778	0.624	0.624	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.039	0.002	13.165	-0.935	-0.935	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.057	0.029	15.600	0.464	0.464	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.032	-0.023	17.636	0.450	0.450	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.006	0.003	18.506	0.658	0.658	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.019	0.017	18.996	-0.522	-0.522	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.003	0.009	16.884	0.489	0.489	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.019	0.002	18.816	-0.341	-0.341	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.028	0.009	13.700	0.649	0.649	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.023	-0.009	16.364	0.579	0.579	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.033	-0.027	12.145	-1.237	-1.237	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.017	-0.010	11.431	1.189	1.189	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.759	-0.860	12.175	-16.498	-16.498	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.020	-0.013	8.986	0.632	0.632	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.005	-0.031	12.189	0.662	0.662	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.957	-0.973	11.873	-16.291	-16.291	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.019	0.002	6.976	-0.932	-0.932	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.015	0.001	6.252	1.086	1.086	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.047	0.006	6.551	-1.960	-1.960	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.034	0.038	6.359	-1.204	-1.204	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.035	-0.020	1.957	-1.428	0.352	5.823	-2.183	-5.419	0.011
111	A	114	PHE	0	0.029	-0.022	2.812	-9.184	-5.058	1.545	-1.551	-4.120	-0.013
112	A	115	MET	0	0.020	0.045	4.220	0.713	0.952	0.000	-0.014	-0.224	0.000
113	A	116	LEU	0	-0.093	-0.038	2.329	-0.462	1.446	3.453	-1.721	-3.641	0.010
114	A	117	ALA	0	-0.046	-0.017	2.370	-9.175	-5.872	1.127	-1.815	-2.615	-0.022
115	A	118	GLU	-1	-0.890	-0.950	3.497	-18.242	-18.087	0.037	-0.009	-0.183	-0.001
116	A	119	PHE	0	-0.112	-0.046	2.769	-2.622	0.155	1.839	-0.830	-3.786	0.002
117	A	120	ASP	-1	-0.784	-0.905	6.926	-22.435	-22.435	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.028	-0.011	6.395	0.144	0.144	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.082	-0.029	2.174	-4.499	-4.731	3.793	-0.624	-2.938	-0.007
120	A	123	VAL	0	0.011	0.005	4.403	4.633	4.823	-0.001	-0.023	-0.166	0.000
121	A	124	GLY	0	-0.013	-0.003	5.886	-2.603	-2.603	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.052	-0.039	6.747	5.040	5.040	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.029	0.017	7.818	2.023	2.023	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.023	0.003	8.653	2.158	2.158	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.046	0.020	11.708	-1.295	-1.295	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.858	-0.927	14.127	-18.047	-18.047	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.043	-0.017	9.652	2.023	2.023	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.016	0.008	10.613	-2.088	-2.088	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.025	0.009	10.226	2.161	2.161	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.002	-0.009	12.735	0.189	0.189	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.877	0.931	15.321	15.768	15.768	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.004	0.013	13.594	0.972	0.972	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.011	-0.001	14.514	-0.910	-0.910	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.039	0.030	11.987	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.055	0.022	11.568	1.187	1.187	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.022	-0.001	13.328	1.198	1.198	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.750	-0.848	15.159	-17.950	-17.950	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.004	-0.014	17.039	1.809	1.809	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.039	-0.013	15.854	0.873	0.873	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.044	-0.010	17.777	0.757	0.757	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.057	-0.035	21.065	0.881	0.881	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.093	-0.059	21.956	0.726	0.726	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.013	0.014	24.720	0.492	0.492	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.008	-0.012	23.358	0.433	0.433	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.038	-0.018	19.090	0.245	0.245	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.911	0.952	23.651	11.547	11.547	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.832	-0.892	22.077	-12.601	-12.601	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.858	-0.924	20.081	-15.213	-15.213	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.009	-0.021	16.978	-0.473	-0.473	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.024	-0.009	10.196	0.357	0.357	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.034	-0.036	14.769	-0.567	-0.567	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.001	-0.012	7.886	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.051	-0.043	13.224	0.324	0.324	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.027	-0.040	6.605	0.131	0.131	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.034	0.032	13.436	0.658	0.658	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.897	0.926	15.224	14.442	14.442	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.880	-0.950	13.833	-17.453	-17.453	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.064	-0.055	16.303	1.023	1.023	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.949	-0.960	18.422	-12.667	-12.667	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.057	-0.033	20.328	0.342	0.342	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.013	0.024	22.018	0.210	0.210	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.027	-0.005	24.200	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.065	-0.059	22.352	0.242	0.242	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.030	0.033	17.641	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.087	0.051	15.515	0.206	0.206	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.052	0.011	13.548	-1.108	-1.108	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.056	-0.021	14.391	1.056	1.056	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.014	0.032	9.431	-0.750	-0.750	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.024	-0.016	13.918	1.221	1.221	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.015	0.007	13.816	-0.851	-0.851	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.030	-0.023	17.617	0.867	0.867	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.002	0.003	20.021	0.862	0.862	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.005	-0.029	19.685	-1.207	-1.207	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.865	-0.942	20.417	-13.069	-13.069	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.013	-0.021	21.968	-0.315	-0.315	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.031	0.011	23.075	0.495	0.495	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.046	-0.035	19.623	0.239	0.239	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.005	0.000	20.715	-0.673	-0.673	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.852	-0.899	22.789	-10.870	-10.870	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.013	0.002	24.521	-0.394	-0.394	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.050	-0.044	25.741	0.494	0.494	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.025	0.016	18.498	-0.255	-0.255	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.025	0.006	21.562	0.595	0.595	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.034	-0.028	19.682	-0.570	-0.570	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.016	-0.011	17.332	0.742	0.742	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.029	-0.022	17.517	-0.424	-0.424	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.043	0.002	13.204	-0.264	-0.264	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.025	-0.005	15.048	0.805	0.805	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.834	0.896	15.429	17.333	17.333	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.024	-0.016	14.762	-1.589	-1.589	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.045	0.004	13.925	1.182	1.182	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.016	-0.002	8.955	-1.559	-1.559	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.004	-0.005	7.973	2.809	2.809	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.035	0.020	9.673	-2.030	-2.030	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.002	-0.006	11.424	1.588	1.588	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.003	-0.002	14.496	-0.531	-0.531	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.032	-0.011	14.334	0.113	0.113	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.782	0.870	17.962	12.851	12.851	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.048	0.024	19.926	0.597	0.597	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.010	-0.006	17.026	-0.554	-0.554	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.028	-0.023	20.166	0.342	0.342	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.039	0.024	21.120	-0.628	-0.628	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.041	0.025	23.579	0.566	0.566	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.034	-0.027	26.068	-0.181	-0.181	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.024	0.001	27.146	0.296	0.296	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.000	-0.032	23.961	-0.305	-0.305	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.048	-0.017	22.618	0.411	0.411	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.018	0.008	18.692	-0.158	-0.158	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.154	-0.042	16.476	-0.374	-0.374	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.770	-0.885	19.681	-12.287	-12.287	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.904	-0.934	23.199	-10.706	-10.706	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.041	-0.038	20.891	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.001	0.001	12.849	0.031	0.031	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.052	0.022	11.174	-0.419	-0.419	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.002	0.002	5.316	0.741	0.741	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.013	0.008	7.484	-1.642	-1.642	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.792	-0.898	1.792	-96.949	-100.525	15.121	-6.178	-5.367	-0.081
218	A	222	THR	0	-0.005	-0.018	4.954	-1.011	-0.845	-0.001	-0.010	-0.155	0.000
219	A	223	GLY	0	0.019	0.024	2.611	4.483	5.513	1.046	-0.836	-1.240	0.001
220	A	224	ALA	0	-0.051	-0.007	3.094	-9.014	-4.857	0.699	-1.248	-3.607	-0.014
221	A	225	SER	0	-0.019	-0.039	4.419	4.340	4.749	0.003	-0.042	-0.370	0.000
222	A	226	TYR	0	-0.050	-0.017	5.128	3.686	3.686	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.011	0.011	7.955	-2.197	-2.197	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.018	-0.020	7.410	0.608	0.608	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.080	0.036	9.731	0.340	0.340	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.055	0.046	11.551	-0.495	-0.495	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.042	-0.037	13.515	0.493	0.493	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.071	-0.048	14.994	0.368	0.368	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.041	-0.027	15.400	0.767	0.767	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.014	0.002	12.789	0.282	0.282	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.737	-0.851	16.157	-14.642	-14.642	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.786	0.887	18.916	12.713	12.713	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.000	0.017	16.500	0.152	0.152	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.039	-0.018	14.048	0.603	0.603	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.898	-0.949	19.114	-11.070	-11.070	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.024	-0.010	22.561	0.432	0.432	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.020	-0.013	18.100	0.043	0.043	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.018	0.002	21.219	0.096	0.096	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.043	-0.018	16.691	0.187	0.187	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.802	0.891	16.518	12.760	12.760	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.869	0.944	12.594	15.919	15.919	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.815	0.904	9.292	16.673	16.673	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.029	-0.015	8.345	-0.115	-0.115	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.019	0.014	4.885	-0.689	-0.460	-0.001	-0.006	-0.222	0.000
245	A	249	ASP	-1	-0.735	-0.860	6.698	-19.373	-19.373	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.021	-0.037	8.414	0.658	0.658	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.009	-0.005	11.982	-0.239	-0.239	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.052	0.047	14.217	0.561	0.561	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.800	0.878	17.782	11.109	11.109	0.000	0.000	0.000	0.000
250	A	291	CYS	0	-0.016	0.013	14.626	-0.268	-0.268	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.007	-0.001	20.180	-0.191	-0.191	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.764	-0.887	22.118	-10.816	-10.816	0.000	0.000	0.000	0.000
253	A	257	GLY	0	-0.004	0.020	19.961	-0.077	-0.077	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.030	0.004	20.644	-0.264	-0.264	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.062	-0.030	23.191	0.161	0.161	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.026	0.008	18.952	0.227	0.227	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.001	0.008	23.122	-0.036	-0.036	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.758	-0.872	23.100	-13.136	-13.136	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.026	-0.002	18.062	0.302	0.302	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.007	0.002	20.038	-0.343	-0.343	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.035	0.009	14.819	-0.299	-0.299	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.018	0.023	18.645	0.197	0.197	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.001	0.003	14.732	0.219	0.219	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.060	0.029	18.704	0.393	0.393	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.020	-0.011	20.904	0.451	0.451	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.793	0.895	21.158	12.736	12.736	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.783	-0.868	22.116	-12.563	-12.563	0.000	0.000	0.000	0.000
268	A	272	TYR	0	0.010	0.012	18.666	0.049	0.049	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.007	-0.004	20.456	-0.072	-0.072	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.049	-0.007	15.309	-0.163	-0.163	0.000	0.000	0.000	0.000
271	A	275	THR	0	-0.010	-0.036	19.891	0.355	0.355	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.006	-0.004	20.017	-0.779	-0.779	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.015	-0.024	18.980	-0.574	-0.574	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.754	-0.866	17.658	-15.606	-15.606	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.023	-0.038	15.407	-1.474	-1.474	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.044	-0.009	14.669	-0.490	-0.490	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.045	0.024	9.846	0.194	0.194	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.029	-0.027	14.094	0.345	0.345	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.791	-0.883	13.942	-13.505	-13.505	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.032	-0.021	17.137	0.642	0.642	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.090	0.037	20.505	-0.137	-0.137	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.028	-0.013	23.065	0.416	0.416	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.024	0.009	22.813	-0.308	-0.308	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.891	0.939	22.910	8.712	8.712	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.848	0.903	13.639	13.362	13.362	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.011	-0.005	15.832	0.182	0.182	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.034	0.009	8.440	0.548	0.548	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.002	0.006	11.742	0.323	0.323	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.008	0.006	10.394	-0.984	-0.984	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.011	0.005	11.480	-1.383	-1.383	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.072	-0.036	5.927	-1.120	-1.120	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.024	0.013	10.495	-0.094	-0.094	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.004	-0.007	4.990	-0.894	-0.894	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.818	-0.874	8.675	-18.413	-18.413	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.031	-0.011	6.155	0.042	0.042	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.016	0.009	9.161	1.482	1.482	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.017	0.024	11.375	-1.045	-1.045	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.045	-0.034	12.482	-0.098	-0.098	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.020	-0.021	6.754	1.004	1.004	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.029	0.024	9.947	-0.997	-0.997	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.037	-0.032	11.847	0.977	0.977	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.035	-0.033	8.919	0.846	0.846	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.042	0.019	10.649	0.090	0.090	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.030	0.002	5.590	-1.159	-1.159	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.030	-0.031	7.610	2.053	2.053	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.079	0.044	6.880	-0.362	-0.362	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.007	-0.011	7.653	3.936	3.936	0.000	0.000	0.000	0.000
308	A	313	THR	0	-0.045	-0.038	10.041	1.715	1.715	0.000	0.000	0.000	0.000
309	A	314	PHE	0	0.002	0.001	11.624	1.885	1.885	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.006	0.001	8.830	1.304	1.304	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.834	0.936	11.675	22.935	22.935	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.745	0.884	15.810	15.520	15.520	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.029	-0.012	16.029	1.353	1.353	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.087	0.064	15.316	-1.510	-1.510	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.027	-0.025	11.601	0.238	0.238	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.763	-0.817	14.333	-15.466	-15.466	0.000	0.000	0.000	0.000
317	A	322	PHE	0	0.008	-0.003	9.262	0.212	0.212	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.751	-0.846	13.948	-14.201	-14.201	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.849	0.888	14.029	18.586	18.586	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.836	0.916	17.815	13.253	13.253	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.093	-0.099	20.786	1.075	1.075	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.040	0.010	17.888	-0.497	-0.497	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.780	0.873	17.069	15.682	15.682	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.035	0.022	11.121	-0.806	-0.806	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.042	-0.030	15.253	1.266	1.266	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.023	0.011	12.939	-0.965	-0.965	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.061	0.025	18.031	0.996	0.996	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.030	-0.006	19.663	-0.741	-0.741	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.019	-0.004	18.303	0.323	0.323	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.010	0.009	20.444	-2.194	-2.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:334:7IG)