FMO DATABASE

FMODB ID: PZV3N

Calculation Name: 2G24-A-Xray24

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: 2018-06-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	Other
Complement	MOE:Homology modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5208245.522696
FMO2-HF: Nuclear repulsion	5077753.623591
FMO2-HF: Total energy	-130491.899106
FMO2-MP2: Total energy	-130869.707992

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.
-90.387	-62.168	68.053	-30.291	-65.988	0.080

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.
-90.387	-62.168	68.053	-30.291	-65.988	-0.08

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 : 0 / q_Mulliken : -0.078 / q_NPA : -0.056

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	0.805	0.893	19.372	0.452	0.452	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.046	0.031	17.391	-0.007	-0.007	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.008	0.013	12.500	0.048	0.048	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.014	0.004	14.765	-0.058	-0.058	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.050	-0.029	9.952	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.029	-0.015	11.917	0.142	0.142	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.029	0.001	11.319	-0.357	-0.357	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.063	0.033	5.142	0.205	0.205	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.032	0.005	7.801	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.809	-0.912	9.962	-0.745	-0.745	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.113	-0.059	6.422	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.004	0.023	3.123	-1.875	-0.739	0.081	-0.292	-0.925	-0.001
13	A	15	TYR	0	0.026	0.018	6.797	0.460	0.460	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.012	-0.002	6.793	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.062	0.031	8.384	0.124	0.124	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.965	-0.981	10.119	-0.756	-0.756	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.030	-0.007	10.545	0.043	0.043	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.031	-0.010	13.486	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.002	-0.010	12.551	0.027	0.027	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.046	0.031	17.004	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.096	-0.036	20.519	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.043	-0.020	23.989	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.010	0.007	19.841	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.013	0.019	17.757	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.001	-0.005	15.169	0.022	0.022	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.027	0.010	10.778	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.955	0.990	9.844	1.121	1.121	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.007	-0.006	6.197	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.071	0.044	2.307	-0.988	-0.377	1.557	-0.407	-1.762	0.001
30	A	32	PHE	0	-0.027	-0.012	4.388	0.139	0.304	0.000	-0.018	-0.146	0.000
31	A	33	ASP	-1	-0.659	-0.799	2.111	-7.811	-9.318	12.471	-3.844	-7.121	-0.043
32	A	34	THR	0	-0.020	0.010	4.657	0.272	0.394	-0.001	-0.021	-0.100	0.000
33	A	35	GLY	0	-0.003	-0.008	2.466	0.603	1.361	0.615	-0.601	-0.772	0.003
34	A	36	SER	0	-0.090	-0.063	3.335	2.354	3.277	0.014	-0.145	-0.792	0.002
35	A	37	SER	0	0.018	-0.013	5.307	-0.781	-0.764	-0.001	-0.001	-0.016	0.000
36	A	38	ASN	0	-0.023	-0.004	7.205	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.033	0.024	6.914	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.036	-0.012	4.375	-0.532	-0.129	-0.001	-0.023	-0.380	0.000
39	A	41	VAL	0	0.035	0.027	7.987	-0.116	-0.116	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.040	0.019	9.754	0.139	0.139	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.015	0.005	12.118	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.026	0.023	15.590	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.892	0.934	18.322	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.064	-0.023	9.727	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.007	0.012	16.053	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.980	0.977	16.048	0.236	0.236	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.031	-0.012	17.062	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.012	0.008	11.820	0.028	0.028	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.014	-0.024	11.926	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.057	0.024	7.968	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.079	-0.032	12.519	0.054	0.054	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.048	-0.034	10.422	0.093	0.093	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.019	0.039	6.289	-0.207	-0.207	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.832	0.931	11.593	0.724	0.724	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.060	-0.043	13.645	0.008	0.008	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.044	-0.022	15.078	0.017	0.017	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.836	-0.905	16.768	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.019	0.001	20.487	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.147	-0.086	21.858	0.009	0.009	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.872	-0.923	23.228	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.121	-0.080	21.931	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.028	-0.019	24.132	0.020	0.020	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.074	-0.050	22.688	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.002	0.012	20.624	0.015	0.015	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.864	0.934	22.297	0.074	0.074	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.020	0.006	22.107	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.005	0.001	20.273	0.032	0.032	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.016	-0.018	20.566	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.055	-0.020	18.648	0.015	0.015	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.916	-0.955	15.695	0.586	0.586	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.051	-0.011	11.788	0.031	0.031	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.041	0.023	10.572	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.050	-0.029	6.867	0.048	0.048	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.924	0.964	6.276	-2.194	-2.194	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.045	0.022	2.355	-8.542	-2.325	4.625	-2.299	-8.543	0.011
76	A	79	SER	0	0.000	-0.012	2.302	-2.234	-1.139	2.258	-1.053	-2.300	-0.002
77	A	80	THR	0	-0.001	-0.006	1.820	-15.469	-11.279	9.788	-5.234	-8.744	0.023
78	A	81	GLY	0	0.028	0.009	3.627	-3.439	-2.597	0.012	-0.145	-0.709	0.000
79	A	82	THR	0	-0.052	-0.026	4.345	0.827	1.064	0.000	-0.027	-0.210	0.000
80	A	83	VAL	0	0.016	0.026	5.153	-0.618	-0.618	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.024	0.006	7.717	0.301	0.301	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.058	0.028	11.472	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.013	-0.009	14.290	0.046	0.046	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.004	0.008	14.118	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.031	-0.028	16.476	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.001	0.002	17.257	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.670	-0.802	18.468	-0.163	-0.163	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.044	-0.019	18.781	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.029	0.009	13.152	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.051	-0.025	16.770	0.012	0.012	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.042	0.004	13.149	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.058	0.030	15.585	0.016	0.016	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.035	-0.024	17.621	0.018	0.018	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.007	0.002	18.488	0.035	0.035	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.018	0.017	18.981	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.003	0.009	16.866	0.021	0.021	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.022	0.001	18.803	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.030	0.010	13.718	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.025	-0.010	16.388	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.030	-0.025	12.156	0.008	0.008	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.018	-0.009	11.462	0.016	0.016	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.762	-0.861	12.161	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.016	-0.010	8.985	0.058	0.058	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.009	-0.033	12.189	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.960	-0.975	11.873	0.332	0.332	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.022	0.004	6.976	0.241	0.241	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.016	0.001	6.253	-0.182	-0.182	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.044	0.004	6.559	-0.541	-0.541	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.039	0.036	6.356	-0.550	-0.550	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.041	-0.016	1.954	-2.577	-0.822	5.879	-2.219	-5.415	0.013
111	A	114	PHE	0	0.037	-0.018	2.809	-7.820	-3.816	1.572	-1.476	-4.100	-0.011
112	A	115	MET	0	0.012	0.040	4.220	0.001	0.263	0.000	-0.013	-0.249	0.000
113	A	116	LEU	0	-0.097	-0.040	2.329	-1.848	0.114	3.445	-1.743	-3.665	0.011
114	A	117	ALA	0	-0.039	-0.013	2.370	-7.282	-4.066	1.129	-1.772	-2.574	-0.021
115	A	118	GLU	-1	-0.897	-0.954	3.497	-0.184	-0.014	0.037	-0.001	-0.207	0.000
116	A	119	PHE	0	-0.108	-0.043	2.770	-3.196	-0.329	1.823	-0.851	-3.840	0.004
117	A	120	ASP	-1	-0.790	-0.909	6.926	-1.291	-1.291	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.025	-0.013	6.411	0.173	0.173	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.068	-0.019	2.179	-0.836	-1.186	3.849	-0.592	-2.908	-0.002
120	A	123	VAL	0	0.001	-0.001	4.400	0.145	0.291	0.000	-0.023	-0.123	0.000
121	A	124	GLY	0	-0.002	0.003	5.879	-0.263	-0.263	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.062	-0.044	6.746	0.127	0.127	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.032	0.019	7.867	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.029	0.000	8.750	0.087	0.087	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.044	0.019	11.812	0.140	0.140	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.861	-0.929	14.265	0.162	0.162	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.041	-0.016	9.773	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.012	0.010	10.701	0.253	0.253	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.027	0.010	10.235	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.004	-0.010	12.746	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.874	0.930	15.331	-0.387	-0.387	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.004	0.013	13.610	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.009	-0.002	14.522	0.030	0.030	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.044	0.032	11.985	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.056	0.023	11.547	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.023	0.000	13.327	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.751	-0.848	15.155	-0.152	-0.152	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.003	-0.015	17.042	0.027	0.027	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.039	-0.013	15.832	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.044	-0.010	17.844	0.009	0.009	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.058	-0.035	21.106	0.021	0.021	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.094	-0.059	21.937	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.014	0.013	24.717	0.006	0.006	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.010	-0.013	23.335	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.036	-0.017	19.113	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.908	0.950	23.674	0.253	0.253	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.833	-0.893	22.125	-0.315	-0.315	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.859	-0.924	20.166	-0.286	-0.286	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.009	-0.021	17.045	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.022	-0.008	10.241	0.038	0.038	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.035	-0.037	14.812	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.006	-0.008	7.904	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.054	-0.045	13.238	0.018	0.018	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.025	-0.039	6.610	0.097	0.097	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.030	0.030	13.447	0.089	0.089	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.896	0.925	15.232	0.473	0.473	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.879	-0.949	13.833	-0.834	-0.834	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.066	-0.056	16.303	0.096	0.096	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.949	-0.960	18.422	-0.440	-0.440	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.059	-0.034	20.328	0.026	0.026	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.014	0.024	22.037	0.019	0.019	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.030	-0.007	24.200	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.066	-0.060	22.372	0.021	0.021	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.030	0.033	17.665	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.087	0.051	15.534	0.022	0.022	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.055	0.013	13.567	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.058	-0.022	14.411	0.095	0.095	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.018	0.035	9.456	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.028	-0.019	13.942	0.095	0.095	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.018	0.009	13.841	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.032	-0.024	17.640	0.043	0.043	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.004	0.001	20.046	0.046	0.046	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.007	-0.028	19.705	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.865	-0.942	20.436	-0.455	-0.455	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.015	-0.022	21.985	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.033	0.009	23.094	0.029	0.029	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.045	-0.035	19.637	0.012	0.012	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.004	0.001	20.726	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.854	-0.900	22.793	-0.305	-0.305	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.014	0.002	24.554	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.052	-0.045	25.762	0.024	0.024	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.026	0.017	18.556	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.027	0.004	21.574	0.056	0.056	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.034	-0.027	19.792	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.017	-0.012	17.301	0.052	0.052	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.031	-0.022	17.615	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.040	0.003	13.350	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.027	-0.006	15.134	0.044	0.044	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.831	0.894	15.595	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.024	-0.016	14.929	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.043	0.003	14.076	0.066	0.066	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.022	0.000	9.126	0.090	0.090	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.007	-0.006	8.099	0.064	0.064	0.000	0.000	0.000	0.000
194	A	197	GLN	0	0.037	0.022	9.695	-0.167	-0.167	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.000	-0.008	11.483	0.099	0.099	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.001	-0.002	14.543	0.043	0.043	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.030	-0.010	14.344	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.779	0.868	17.987	0.193	0.193	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.046	0.023	19.947	0.024	0.024	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.012	-0.004	17.034	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.030	-0.024	20.159	0.030	0.030	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.041	0.025	21.043	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.040	0.025	23.537	0.019	0.019	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.037	-0.028	26.017	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.024	0.001	27.116	0.003	0.003	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.001	-0.032	23.964	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.050	-0.018	22.621	0.012	0.012	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.017	0.008	18.652	0.037	0.037	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.153	-0.041	16.538	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.771	-0.886	19.730	0.126	0.126	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.907	-0.935	23.270	0.084	0.084	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.041	-0.039	20.946	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.000	0.001	12.946	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.051	0.021	11.215	0.032	0.032	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.001	0.003	5.348	0.039	0.039	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.021	0.004	7.472	-0.277	-0.277	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.797	-0.900	1.781	-22.659	-29.854	17.104	-5.283	-4.626	-0.063
218	A	222	THR	0	-0.020	-0.028	4.859	-0.152	-0.050	-0.001	-0.011	-0.090	0.000
219	A	223	GLY	0	0.035	0.035	2.599	0.042	1.522	1.036	-1.043	-1.474	0.006
220	A	224	ALA	0	-0.035	0.005	3.089	-3.649	0.262	0.760	-1.096	-3.574	-0.011
221	A	225	SER	0	-0.024	-0.044	4.407	-0.007	0.446	0.003	-0.052	-0.403	0.000
222	A	226	TYR	0	-0.054	-0.021	5.129	0.512	0.512	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.013	0.010	7.846	-0.365	-0.365	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.013	-0.018	7.412	0.387	0.387	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.077	0.034	9.673	-0.177	-0.177	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.056	0.047	11.571	0.168	0.168	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.042	-0.037	13.602	-0.084	-0.084	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.074	-0.050	15.056	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.042	-0.027	15.400	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.012	0.003	12.782	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.739	-0.853	16.159	0.608	0.608	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.784	0.886	18.916	-0.228	-0.228	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.001	0.017	16.448	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.037	-0.017	14.045	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.900	-0.950	19.114	0.198	0.198	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.026	-0.011	22.561	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.018	-0.012	18.101	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.020	0.000	21.219	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.043	-0.018	16.690	0.001	0.001	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.799	0.890	16.518	-0.223	-0.223	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.871	0.946	12.594	-0.903	-0.903	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.812	0.903	9.292	-0.627	-0.627	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.031	-0.016	8.345	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.025	0.017	4.885	0.133	0.360	-0.001	-0.006	-0.220	0.000
245	A	249	ASP	-1	-0.731	-0.858	6.698	0.781	0.781	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.020	-0.038	8.414	0.034	0.034	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.009	-0.005	11.982	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.052	0.047	14.217	0.012	0.012	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.798	0.877	17.782	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	291	CYS	0	-0.016	0.013	14.626	0.015	0.015	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.005	-0.002	20.180	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.765	-0.888	22.118	0.071	0.071	0.000	0.000	0.000	0.000
253	A	257	GLY	0	-0.003	0.021	19.962	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.030	0.004	20.644	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.064	-0.031	23.191	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.026	0.008	18.951	0.016	0.016	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.003	0.008	23.122	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.758	-0.872	23.002	-0.214	-0.214	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.025	-0.002	18.005	0.033	0.033	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.008	0.002	19.957	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.037	0.010	14.783	0.020	0.020	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.017	0.022	18.604	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.002	0.005	14.717	0.034	0.034	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.061	0.029	18.686	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.022	-0.012	20.904	0.024	0.024	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.793	0.894	21.111	0.245	0.245	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.785	-0.869	22.064	-0.143	-0.143	0.000	0.000	0.000	0.000
268	A	272	TYR	0	0.011	0.013	18.588	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.005	-0.005	20.381	0.020	0.020	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.047	-0.006	15.198	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	275	THR	0	-0.012	-0.037	19.776	0.043	0.043	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.005	-0.004	20.017	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.017	-0.025	18.980	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.752	-0.866	17.507	-0.499	-0.499	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.020	-0.036	15.407	-0.083	-0.083	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.046	-0.009	14.669	0.077	0.077	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.048	0.026	9.846	0.003	0.003	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.031	-0.028	14.094	0.071	0.071	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.790	-0.883	13.942	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.033	-0.021	17.137	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.090	0.037	20.505	0.010	0.010	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.030	-0.014	23.066	0.012	0.012	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.024	0.010	22.813	0.002	0.002	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.889	0.938	22.910	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.848	0.903	13.639	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.012	-0.005	15.833	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.036	0.010	8.440	0.016	0.016	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.004	0.004	11.742	-0.107	-0.107	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.007	0.008	10.394	0.114	0.114	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.011	0.005	11.480	-0.201	-0.201	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.070	-0.035	5.966	-0.227	-0.227	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.019	0.010	10.493	-0.146	-0.146	0.000	0.000	0.000	0.000
293	A	298	MET	0	0.004	-0.002	5.100	0.556	0.556	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.823	-0.877	8.743	0.842	0.842	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.023	-0.007	6.300	0.227	0.227	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.015	0.009	9.276	-0.338	-0.338	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.014	0.022	11.571	0.018	0.018	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.047	-0.036	12.663	0.130	0.130	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.015	-0.018	6.942	-0.287	-0.287	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.030	0.025	10.108	-0.193	-0.193	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.041	-0.034	12.014	0.004	0.004	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.034	-0.033	9.051	-0.143	-0.143	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.038	0.017	10.707	0.156	0.156	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.021	0.007	5.571	-0.107	-0.107	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.037	-0.035	7.617	0.246	0.246	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.086	0.049	6.736	-0.217	-0.217	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.007	-0.010	7.513	0.541	0.541	0.000	0.000	0.000	0.000
308	A	313	THR	0	-0.047	-0.039	9.860	0.159	0.159	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.001	-0.001	11.481	0.184	0.184	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.004	0.003	8.846	0.105	0.105	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.834	0.937	11.680	1.092	1.092	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.742	0.883	15.741	0.489	0.489	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.031	-0.013	15.899	0.107	0.107	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.087	0.064	15.333	-0.134	-0.134	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.025	-0.024	11.666	0.032	0.032	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.764	-0.818	14.369	-0.530	-0.530	0.000	0.000	0.000	0.000
317	A	322	PHE	0	0.011	-0.001	9.330	0.043	0.043	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.751	-0.846	14.032	-0.302	-0.302	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.853	0.889	14.118	0.276	0.276	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.833	0.914	17.921	0.325	0.325	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.096	-0.101	20.895	0.062	0.062	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.040	0.009	18.021	0.011	0.011	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.779	0.872	17.209	0.491	0.491	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.039	0.025	11.245	-0.051	-0.051	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.044	-0.031	15.369	0.103	0.103	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.026	0.013	12.863	-0.078	-0.078	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.059	0.024	18.091	0.080	0.080	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.031	-0.006	19.697	-0.055	-0.055	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.021	-0.003	18.302	0.013	0.013	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.013	0.008	20.441	-0.154	-0.154	0.000	0.000	0.000	0.000

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