FMO DATABASE

FMODB ID: Z2KMN

Calculation Name: 4GJ7-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-{[(3s,4s)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-n-(propan-2-yl)benzamide

ligand 3-letter code: 0LT

PDB ID: 4GJ7

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
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	-5254283.648658
FMO2-HF: Nuclear repulsion	5123539.087324
FMO2-HF: Total energy	-130744.561334
FMO2-MP2: Total energy	-131123.287083

3D Structure

Snapshot

Ligand structure

0LT

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.
-137.346	-99.302	108.862	-47.276	-99.631	0.131

Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0LT )

Summations of interaction energy for fragment #331(A:1001:0LT )

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.
-137.346	-99.302	108.862	-47.276	-99.631	-0.131

Interaction energy analysis for fragmet #331(A:1001:0LT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.133 / q_NPA : -0.052

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	2	SER	1	0.799	0.894	18.276	1.086	1.086	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.047	0.028	15.536	-0.060	-0.060	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.001	0.003	11.137	0.098	0.098	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.017	0.005	12.051	-0.123	-0.123	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.052	-0.019	6.070	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.015	-0.001	8.501	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.034	-0.009	6.798	0.805	0.805	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.025	0.007	5.765	-0.641	-0.641	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.030	0.004	6.743	0.873	0.873	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.803	-0.891	6.105	0.368	0.368	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.074	-0.032	4.322	-1.059	-0.504	0.000	-0.158	-0.397	0.000
12	A	13	GLN	0	0.030	0.018	2.274	-11.320	-5.814	7.685	-4.397	-8.795	-0.003
13	A	14	TYR	0	-0.002	0.008	2.084	-9.223	-9.595	6.662	-1.245	-5.044	0.021
14	A	15	TYR	0	-0.049	-0.045	3.134	-4.058	-2.707	0.098	-0.536	-0.913	-0.004
15	A	16	GLY	0	0.053	0.008	5.629	0.318	0.318	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.973	-0.972	8.994	-0.735	-0.735	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.057	-0.026	11.046	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.002	-0.002	13.789	0.115	0.115	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.033	-0.021	12.792	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.060	0.025	17.258	0.071	0.071	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.070	-0.018	20.851	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.040	0.019	24.371	0.033	0.033	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.007	-0.008	19.922	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.002	0.009	17.779	0.032	0.032	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.020	-0.027	15.939	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.021	0.017	10.844	0.085	0.085	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.898	0.948	8.565	0.046	0.046	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.029	-0.039	6.550	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.048	0.035	2.268	-1.016	-0.937	5.582	-1.112	-4.549	0.001
30	A	31	PHE	0	-0.005	0.002	4.405	-0.253	-0.030	-0.001	-0.021	-0.201	0.000
31	A	32	ASP	-1	-0.698	-0.811	1.621	-30.462	-44.061	31.494	-10.838	-7.057	-0.066
32	A	33	THR	0	-0.034	-0.027	4.404	1.144	1.377	-0.001	-0.034	-0.199	0.000
33	A	34	GLY	0	0.014	0.017	2.621	0.193	2.048	0.885	-1.078	-1.662	0.006
34	A	35	SER	0	-0.079	-0.043	2.455	1.468	4.100	2.100	-1.061	-3.671	-0.012
35	A	36	SER	0	0.027	0.000	4.324	-0.509	-0.357	0.001	-0.031	-0.122	0.000
36	A	37	ASN	0	-0.045	-0.024	7.166	0.574	0.574	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.033	0.027	7.363	-0.759	-0.759	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.043	-0.034	2.911	0.020	0.814	0.100	-0.181	-0.713	0.001
39	A	40	VAL	0	0.038	0.032	7.585	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.042	0.024	8.767	0.169	0.169	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.002	-0.005	10.853	0.029	0.029	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.023	-0.034	14.444	0.065	0.065	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.902	0.944	17.638	0.409	0.409	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.003	0.009	10.079	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.002	-0.001	16.252	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.930	0.960	16.992	0.186	0.186	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.009	-0.003	17.880	0.018	0.018	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.013	-0.002	12.978	0.037	0.037	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.013	-0.009	11.429	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.069	0.030	8.497	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.069	-0.028	13.196	0.010	0.010	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.058	-0.035	11.210	0.036	0.036	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.004	0.014	6.238	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.834	0.914	11.271	0.617	0.617	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.051	-0.032	12.568	-0.090	-0.090	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.040	-0.020	14.329	0.013	0.013	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.820	-0.882	15.929	-0.294	-0.294	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.030	-0.025	19.523	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.078	-0.065	21.192	0.013	0.013	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.896	-0.926	22.569	-0.407	-0.407	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.051	-0.034	21.701	0.015	0.015	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.031	-0.036	23.790	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.063	-0.045	22.798	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.039	-0.024	18.851	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.816	0.897	22.136	0.627	0.627	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.023	0.040	19.986	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.822	0.878	19.265	0.411	0.411	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.021	0.035	20.417	0.027	0.027	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.028	-0.017	17.955	0.041	0.041	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.878	-0.927	16.740	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.038	-0.024	10.182	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.024	-0.028	10.845	0.026	0.026	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.012	-0.003	5.985	0.153	0.153	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.959	0.973	6.425	-0.743	-0.743	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.060	0.038	2.208	-5.639	-1.406	5.770	-1.715	-8.288	-0.002
76	A	78	SER	0	0.005	-0.009	2.374	-1.490	0.035	0.342	-0.430	-1.437	-0.002
77	A	79	THR	0	-0.007	0.000	1.867	-17.354	-15.227	8.265	-4.778	-5.613	0.041
78	A	80	GLY	0	-0.005	-0.015	4.857	-2.131	-1.950	-0.001	-0.009	-0.171	0.000
79	A	81	THR	0	-0.071	-0.023	5.021	-0.457	-0.319	-0.001	-0.001	-0.136	0.000
80	A	82	VAL	0	0.013	0.020	5.430	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.069	-0.079	7.859	0.084	0.084	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.098	0.066	11.120	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.051	-0.012	13.835	0.069	0.069	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.017	-0.002	13.664	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.051	-0.056	16.040	0.132	0.132	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.015	-0.005	17.049	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.694	-0.797	18.628	-0.555	-0.555	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.009	-0.008	19.517	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.021	0.012	13.704	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.029	-0.006	17.363	0.066	0.066	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.041	0.016	13.467	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.057	0.030	15.881	0.022	0.022	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.034	-0.017	17.156	0.072	0.072	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.024	-0.004	18.656	0.070	0.070	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.004	-0.005	19.323	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.008	-0.006	16.903	0.040	0.040	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.022	0.002	19.351	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.014	-0.015	14.126	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.032	-0.013	16.166	0.113	0.113	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.021	-0.013	12.269	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.026	0.001	10.801	0.206	0.206	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.708	-0.815	11.204	-0.675	-0.675	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.025	-0.009	7.909	0.115	0.115	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.044	-0.069	11.242	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.830	-0.854	12.261	0.053	0.053	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.025	0.008	6.911	0.032	0.032	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.020	0.001	7.602	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.025	-0.001	8.066	-0.118	-0.118	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.017	0.012	6.403	-0.177	-0.177	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.047	0.005	2.268	-1.239	0.049	1.225	-0.589	-1.925	0.001
111	A	113	PHE	0	0.058	0.008	3.248	-3.684	-1.590	0.159	-0.587	-1.666	-0.003
112	A	114	MET	0	-0.031	0.002	4.552	-0.126	-0.044	-0.001	-0.005	-0.076	0.000
113	A	115	LEU	0	-0.042	-0.013	2.781	-0.145	0.514	0.341	-0.209	-0.791	0.000
114	A	116	ALA	0	-0.015	0.008	2.288	-2.443	-0.807	1.493	-1.217	-1.913	-0.015
115	A	117	GLU	-1	-0.796	-0.861	3.496	-0.058	0.007	0.066	0.193	-0.323	0.000
116	A	118	PHE	0	-0.033	-0.025	2.803	-9.393	-2.880	2.646	-2.234	-6.925	0.007
117	A	119	ASP	-1	-0.773	-0.874	6.503	-0.889	-0.889	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.004	-0.015	5.462	0.158	0.158	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.064	-0.018	2.305	-1.212	-1.685	3.651	-0.547	-2.631	-0.001
120	A	122	VAL	0	0.002	-0.010	4.935	1.304	1.397	-0.001	-0.010	-0.082	0.000
121	A	123	GLY	0	0.010	0.016	6.459	-0.955	-0.955	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.033	-0.025	6.814	1.209	1.209	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.027	0.038	7.315	0.422	0.422	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.048	-0.005	8.526	0.307	0.307	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.019	0.010	10.370	0.016	0.016	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.889	-0.968	11.474	-0.842	-0.842	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.010	0.008	4.885	0.162	0.162	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.001	0.033	7.551	0.047	0.047	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.001	-0.007	7.340	0.297	0.297	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.020	-0.002	10.946	-0.176	-0.176	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.880	0.943	12.965	0.429	0.429	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.012	0.000	12.853	0.017	0.017	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.025	0.005	13.493	-0.113	-0.113	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.039	0.040	11.456	0.012	0.012	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.054	0.026	11.782	0.197	0.197	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.020	0.006	13.355	0.177	0.177	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.741	-0.845	14.544	-1.391	-1.391	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.004	-0.005	16.579	0.269	0.269	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.008	-0.003	15.824	0.122	0.122	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.026	-0.007	18.644	0.110	0.110	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.068	-0.049	20.820	0.121	0.121	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.060	-0.044	22.246	0.053	0.053	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.005	0.011	23.855	0.044	0.044	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.068	-0.026	22.032	0.028	0.028	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.042	-0.028	18.552	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.812	0.899	23.174	0.740	0.740	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.788	-0.883	22.618	-0.685	-0.685	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.826	-0.920	19.077	-1.188	-1.188	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.018	-0.021	17.569	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.013	-0.014	10.443	0.033	0.033	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.014	-0.009	12.985	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.022	-0.017	6.002	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.030	-0.029	9.206	0.128	0.128	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.027	-0.034	2.499	-0.091	1.213	0.372	-0.546	-1.130	-0.003
155	A	157	ASN	0	0.045	0.046	7.821	0.089	0.089	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.811	0.856	8.414	0.497	0.497	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.810	-0.909	9.881	0.668	0.668	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.067	-0.054	11.218	-0.119	-0.119	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.917	-0.944	14.188	-0.247	-0.247	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.048	-0.014	11.757	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.010	-0.001	15.047	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.073	-0.016	16.177	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.019	-0.040	15.666	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.027	0.003	12.677	0.027	0.027	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.029	10.279	0.005	0.005	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.053	0.003	8.293	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.042	-0.031	9.375	0.079	0.079	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.020	0.033	8.006	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.038	-0.029	11.381	0.287	0.287	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.030	0.020	13.498	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.021	0.000	16.565	0.156	0.156	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.013	-0.015	18.239	0.132	0.132	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.007	0.000	16.870	-0.120	-0.120	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.756	-0.851	16.542	-0.703	-0.703	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.005	0.019	17.940	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.076	-0.046	19.323	0.116	0.116	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.035	-0.029	14.525	0.088	0.088	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.021	0.003	15.579	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.833	-0.902	17.446	-0.397	-0.397	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.002	0.002	20.127	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.039	-0.028	22.762	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.017	0.011	15.727	0.010	0.010	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.067	-0.028	20.025	0.077	0.077	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.023	-0.037	19.175	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.032	-0.008	15.701	0.115	0.115	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.045	-0.025	16.103	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.033	-0.010	10.934	0.008	0.008	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.052	-0.015	11.963	0.099	0.099	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.799	0.903	6.865	-0.140	-0.140	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.016	-0.012	10.930	-0.169	-0.169	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.020	0.000	10.272	0.129	0.129	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.006	-0.025	3.942	-0.411	-0.266	0.000	-0.018	-0.127	0.000
193	A	195	TRP	0	-0.004	-0.006	6.979	0.597	0.597	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.021	-0.024	6.542	-0.234	-0.234	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.023	0.008	8.526	0.160	0.160	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.022	-0.037	12.145	0.127	0.127	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.006	0.016	13.002	-0.160	-0.160	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.892	0.949	15.963	0.373	0.373	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.018	0.003	18.311	0.014	0.014	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.027	-0.029	16.040	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.035	-0.035	19.375	0.073	0.073	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.042	0.013	20.695	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.015	0.017	22.805	0.019	0.019	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.085	-0.047	24.884	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.017	-0.004	26.670	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.015	-0.006	22.577	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.023	-0.001	22.770	0.023	0.023	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.008	-0.003	16.873	0.069	0.069	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.069	0.011	14.178	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.766	-0.895	17.593	0.224	0.224	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.928	-0.963	17.231	0.350	0.350	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.043	-0.001	18.414	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.004	-0.004	9.605	-0.139	-0.139	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.052	0.020	9.753	0.191	0.191	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.036	-0.015	2.565	-0.958	-0.150	1.030	-0.357	-1.481	0.001
216	A	219	VAL	0	0.006	0.005	6.831	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.805	-0.908	2.471	-14.442	-12.338	7.581	-3.354	-6.330	-0.047
218	A	221	THR	0	0.002	-0.032	4.541	-1.251	-0.873	-0.001	-0.032	-0.345	0.000
219	A	222	GLY	0	0.050	0.034	2.250	-3.535	-2.257	3.323	-1.398	-3.203	-0.009
220	A	223	ALA	0	0.001	0.002	2.458	-13.369	-8.315	6.342	-3.341	-8.056	-0.062
221	A	224	SER	0	-0.035	-0.038	2.049	-3.420	-1.092	3.241	-1.740	-3.829	-0.010
222	A	225	TYR	0	-0.028	-0.019	3.552	0.403	0.599	0.015	0.173	-0.384	0.000
223	A	226	ILE	0	-0.025	0.016	6.782	-0.765	-0.765	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.006	-0.016	6.744	0.838	0.838	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.082	0.035	9.110	-0.349	-0.349	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.064	0.042	10.367	0.283	0.283	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.017	-0.043	11.644	-0.235	-0.235	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.015	-0.004	13.525	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.010	-0.008	14.051	-0.194	-0.194	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.025	-0.006	11.784	-0.163	-0.163	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.790	-0.879	15.093	1.145	1.145	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.863	0.936	18.374	-0.447	-0.447	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.012	0.005	15.371	-0.081	-0.081	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.050	-0.022	15.902	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.943	-0.965	20.376	0.400	0.400	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.028	-0.014	21.811	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.014	-0.006	18.234	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.016	0.011	22.856	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.065	-0.030	20.120	0.005	0.005	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.804	0.878	20.984	-0.468	-0.468	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.853	0.930	15.538	-1.459	-1.459	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.725	0.851	12.805	-1.306	-1.306	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.004	-0.016	11.246	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.001	-0.002	9.733	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.777	-0.852	10.796	1.558	1.558	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.003	-0.042	12.365	-0.107	-0.107	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.000	0.004	15.501	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.044	0.030	18.217	-0.052	-0.052	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.870	0.913	21.004	-0.347	-0.347	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.058	-0.001	17.722	0.044	0.044	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.020	-0.006	22.453	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.778	-0.857	23.660	0.393	0.393	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.047	0.044	20.265	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.000	-0.016	20.843	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.108	-0.061	22.666	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.007	0.018	18.815	0.001	0.001	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.012	0.019	21.892	-0.036	-0.036	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.840	-0.927	19.450	-0.054	-0.054	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.018	-0.010	16.253	0.051	0.051	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.055	0.002	17.615	-0.104	-0.104	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.064	0.030	14.630	0.046	0.046	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.012	-0.010	17.910	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.005	0.003	13.966	0.031	0.031	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.053	0.017	17.624	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.072	-0.052	19.207	0.081	0.081	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.882	0.970	19.578	0.719	0.719	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.754	-0.873	20.864	-0.288	-0.288	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.046	-0.021	16.429	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.004	-0.018	17.104	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.030	-0.005	11.449	-0.068	-0.068	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.005	-0.027	15.893	0.098	0.098	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.013	-0.013	15.967	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.016	-0.016	16.005	0.052	0.052	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.761	-0.830	12.385	-0.373	-0.373	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.034	-0.035	11.059	-0.053	-0.053	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.032	0.000	12.475	0.184	0.184	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.050	0.030	7.805	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.001	-0.012	13.797	0.025	0.025	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.771	-0.885	15.257	0.825	0.825	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.029	-0.035	18.000	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.091	0.054	21.514	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.020	-0.002	24.295	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.021	0.004	25.156	0.029	0.029	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.898	0.936	26.194	-0.295	-0.295	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.859	0.923	17.727	-0.608	-0.608	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.019	-0.004	19.716	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.008	-0.005	11.921	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.021	0.015	13.889	-0.127	-0.127	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.001	0.007	8.374	0.273	0.273	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.002	-0.006	9.435	-0.435	-0.435	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.039	-0.022	9.489	0.532	0.532	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.027	0.020	10.371	-0.189	-0.189	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.006	-0.016	4.011	0.749	1.188	0.002	-0.034	-0.406	0.000
294	A	298	ASP	-1	-0.821	-0.886	7.234	2.054	2.054	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.027	-0.001	2.686	-3.071	-0.862	3.155	-1.404	-3.960	0.020
296	A	300	PRO	0	0.019	0.011	2.489	-2.963	-1.631	0.771	-0.659	-1.444	0.008
297	A	301	PRO	0	0.016	0.026	4.346	-0.120	0.085	0.000	-0.014	-0.191	0.000
298	A	302	PRO	0	-0.024	-0.015	5.668	0.096	0.096	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.005	-0.023	2.225	-1.445	-0.863	2.798	-1.088	-2.293	0.002
300	A	304	GLY	0	0.031	0.023	4.303	-0.464	-0.307	-0.001	-0.021	-0.136	0.000
301	A	305	PRO	0	-0.007	-0.022	6.044	-0.311	-0.311	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.043	-0.039	5.155	-0.436	-0.436	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.041	0.027	8.524	0.425	0.425	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.024	0.005	5.275	-0.119	-0.119	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.012	-0.009	7.159	0.300	0.300	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.076	0.039	5.298	-0.523	-0.523	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.002	-0.016	2.321	1.056	0.960	1.675	-0.582	-0.996	-0.001
308	A	312	THR	0	-0.058	-0.054	4.384	0.862	0.913	0.000	-0.031	-0.020	0.000
309	A	313	PHE	0	-0.025	-0.006	7.466	0.402	0.402	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.018	-0.017	5.873	0.219	0.219	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.856	0.932	5.147	0.708	0.708	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.822	0.912	9.007	0.641	0.641	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.029	-0.023	11.607	0.180	0.180	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.072	0.043	11.353	-0.330	-0.330	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.033	-0.020	10.541	0.038	0.038	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.789	-0.861	12.486	-1.156	-1.156	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.014	-0.003	9.547	0.016	0.016	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.734	-0.843	14.710	-0.896	-0.896	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.817	0.893	13.587	1.511	1.511	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.915	0.974	16.817	0.756	0.756	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.123	-0.106	20.056	0.169	0.169	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.010	0.012	15.084	0.052	0.052	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.778	0.892	16.151	1.073	1.073	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.053	0.029	10.751	-0.163	-0.163	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.006	-0.013	15.299	0.225	0.225	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.006	0.004	11.352	-0.135	-0.135	0.000	0.000	0.000	0.000
327	A	331	ALA	0	-0.003	-0.002	15.891	0.164	0.164	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.018	-0.006	15.748	-0.085	-0.085	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.010	-0.001	12.851	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.025	0.012	14.637	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0LT )