FMO DATABASE

FMODB ID: XN2YQ

Calculation Name: 4GJ7-A-Xray37

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: 2019-02-14

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	0LT=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5254918.36043
FMO2-HF: Nuclear repulsion	5124173.070048
FMO2-HF: Total energy	-130745.290382
FMO2-MP2: Total energy	-131124.012258

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.
-380.176	-337.036	112.378	-53.074	-102.440	0.305

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.
-380.176	-337.036	112.378	-53.074	-102.44	-0.305

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 : 1 / q_Mulliken : 0.693 / q_NPA : 0.851

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	0.801	0.895	18.275	15.287	15.287	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.048	0.029	15.537	-0.369	-0.369	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.000	0.002	11.136	0.633	0.633	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.020	0.007	12.051	-0.716	-0.716	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.055	-0.021	6.070	-0.807	-0.807	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.011	0.000	8.499	1.705	1.705	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.035	-0.010	6.797	-1.472	-1.472	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.027	0.008	5.765	0.851	0.851	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.033	0.006	6.741	-0.559	-0.559	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.801	-0.889	6.105	-17.819	-17.819	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.075	-0.033	4.321	-2.713	-2.161	0.000	-0.159	-0.394	0.000
12	A	13	GLN	0	0.025	0.014	2.273	-14.551	-9.059	7.681	-4.370	-8.802	-0.005
13	A	14	TYR	0	-0.001	0.009	2.084	-6.119	-6.623	6.697	-1.205	-4.987	0.020
14	A	15	TYR	0	-0.053	-0.048	3.133	-6.916	-5.539	0.097	-0.554	-0.921	-0.004
15	A	16	GLY	0	0.055	0.010	5.627	2.147	2.147	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.972	-0.971	8.993	-17.300	-17.300	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.059	-0.027	11.050	0.193	0.193	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.000	-0.001	13.793	0.368	0.368	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.035	-0.022	12.794	-0.239	-0.239	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.061	0.026	17.260	0.365	0.365	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.069	-0.017	20.852	0.037	0.037	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.043	0.021	24.372	0.346	0.346	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.008	-0.008	19.924	-0.263	-0.263	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.004	0.009	17.780	-0.154	-0.154	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.020	-0.026	15.941	-0.577	-0.577	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.021	0.017	10.844	0.245	0.245	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.901	0.950	8.566	16.878	16.878	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.028	-0.038	6.552	-0.955	-0.955	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.043	0.032	2.270	-0.800	-0.747	5.613	-1.117	-4.549	0.000
30	A	31	PHE	0	0.006	0.009	4.404	-0.895	-0.671	-0.001	-0.020	-0.203	0.000
31	A	32	ASP	-1	-0.701	-0.813	1.659	-141.131	-147.302	25.722	-11.163	-8.388	-0.110
32	A	33	THR	0	-0.014	-0.015	4.406	1.744	1.989	-0.001	-0.025	-0.219	0.000
33	A	34	GLY	0	-0.011	0.000	2.324	8.569	9.514	1.161	-0.823	-1.282	-0.001
34	A	35	SER	0	-0.076	-0.045	2.480	6.806	9.808	1.956	-1.276	-3.682	-0.020
35	A	36	SER	0	0.038	0.008	4.355	1.582	1.723	0.001	-0.027	-0.116	0.000
36	A	37	ASN	0	-0.038	-0.018	7.186	2.413	2.413	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.033	0.026	7.361	-3.247	-3.247	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.043	-0.034	2.911	2.999	3.777	0.099	-0.170	-0.706	0.001
39	A	40	VAL	0	0.039	0.032	7.586	-1.793	-1.793	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.041	0.023	8.766	0.663	0.663	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.003	-0.005	10.853	1.013	1.013	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.022	-0.033	14.444	0.092	0.092	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.904	0.945	17.638	13.449	13.449	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.007	0.006	10.079	-0.328	-0.328	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.000	0.001	16.251	0.631	0.631	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.931	0.961	16.992	12.538	12.538	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.007	-0.001	17.880	0.182	0.182	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.014	-0.003	12.978	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.015	-0.008	11.429	-0.262	-0.262	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.066	0.028	8.494	0.261	0.261	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.066	-0.026	13.196	0.799	0.799	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.055	-0.034	11.210	0.822	0.822	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.007	0.012	6.238	0.342	0.342	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.837	0.916	11.271	16.225	16.225	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.051	-0.032	12.568	-0.856	-0.856	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.040	-0.020	14.329	0.474	0.474	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.819	-0.882	15.929	-12.003	-12.003	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.031	-0.025	19.523	0.231	0.231	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.076	-0.064	21.193	0.252	0.252	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.894	-0.926	22.569	-11.430	-11.430	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.052	-0.034	21.702	0.423	0.423	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.029	-0.035	23.791	0.193	0.193	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.062	-0.045	22.799	0.333	0.333	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.040	-0.024	18.852	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.819	0.898	22.137	13.451	13.451	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.024	0.040	19.980	-0.269	-0.269	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.822	0.878	19.261	13.751	13.751	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.022	0.036	20.413	0.214	0.214	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.027	-0.016	17.950	0.338	0.338	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.877	-0.926	16.735	-15.017	-15.017	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.039	-0.025	10.178	-0.490	-0.490	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.021	-0.027	10.840	0.454	0.454	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.013	-0.004	5.982	0.034	0.034	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.965	0.977	6.430	20.388	20.388	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.044	0.028	2.227	-6.345	-1.932	5.538	-1.770	-8.181	-0.011
76	A	78	SER	0	0.008	-0.008	2.375	1.329	2.844	0.334	-0.433	-1.416	-0.003
77	A	79	THR	0	-0.007	0.000	1.870	-11.838	-10.188	8.354	-4.540	-5.465	0.036
78	A	80	GLY	0	0.002	-0.010	4.857	1.607	1.784	-0.001	-0.009	-0.167	0.000
79	A	81	THR	0	-0.072	-0.025	5.020	-3.095	-2.952	-0.001	-0.001	-0.141	0.000
80	A	82	VAL	0	0.013	0.020	5.428	1.318	1.318	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.069	-0.080	7.857	-0.991	-0.991	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.100	0.067	11.115	0.172	0.172	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.049	-0.011	13.829	0.400	0.400	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.019	-0.003	13.659	-0.711	-0.711	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.049	-0.055	16.035	1.358	1.358	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.015	-0.005	17.044	-0.437	-0.437	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.694	-0.797	18.629	-12.639	-12.639	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.007	-0.007	19.511	-0.529	-0.529	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.019	0.010	13.708	-0.273	-0.273	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.027	-0.005	17.367	0.714	0.714	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.038	0.014	13.466	-0.608	-0.608	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.056	0.029	15.880	0.269	0.269	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.031	-0.015	17.155	0.605	0.605	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.023	-0.003	18.656	0.616	0.616	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.003	-0.005	19.328	-0.571	-0.571	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.009	-0.007	16.894	0.370	0.370	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.020	0.003	19.341	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.016	-0.016	14.117	0.031	0.031	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.030	-0.012	16.162	0.796	0.796	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.023	-0.014	12.265	-1.367	-1.367	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.024	0.000	10.795	1.205	1.205	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.705	-0.814	11.205	-15.482	-15.482	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.029	-0.011	7.910	0.378	0.378	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.040	-0.067	11.243	0.625	0.625	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.828	-0.852	12.259	-16.111	-16.111	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.022	0.006	6.908	-1.006	-1.006	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.020	0.001	7.599	1.314	1.314	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.027	0.000	8.066	-0.985	-0.985	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.013	0.014	6.403	-0.366	-0.366	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.041	0.001	2.268	-0.669	0.628	1.215	-0.587	-1.925	0.001
111	A	113	PHE	0	0.053	0.005	3.246	-3.938	-1.844	0.157	-0.591	-1.660	-0.003
112	A	114	MET	0	-0.025	0.005	4.552	0.397	0.471	-0.001	-0.005	-0.068	0.000
113	A	115	LEU	0	-0.040	-0.012	2.781	0.925	1.576	0.341	-0.211	-0.781	-0.001
114	A	116	ALA	0	-0.020	0.005	2.288	-3.534	-1.842	1.484	-1.245	-1.930	-0.016
115	A	117	GLU	-1	-0.791	-0.858	3.496	-15.966	-15.905	0.067	0.188	-0.316	0.000
116	A	118	PHE	0	-0.036	-0.027	2.803	-9.995	-3.468	2.649	-2.273	-6.904	0.005
117	A	119	ASP	-1	-0.769	-0.872	6.503	-20.171	-20.171	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.006	-0.014	5.462	0.022	0.022	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.076	-0.025	2.307	-3.360	-3.822	3.652	-0.560	-2.630	-0.003
120	A	122	VAL	0	0.014	-0.003	4.938	4.562	4.667	-0.001	-0.010	-0.094	0.000
121	A	123	GLY	0	0.001	0.011	6.441	-3.582	-3.582	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.025	-0.020	6.820	6.180	6.180	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.020	0.033	7.352	1.994	1.994	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.042	-0.002	8.518	3.011	3.011	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.021	0.011	10.379	-1.455	-1.455	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.884	-0.965	11.480	-20.806	-20.806	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.012	0.007	4.889	-0.735	-0.735	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.005	0.030	7.559	-2.779	-2.779	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.003	-0.009	7.346	2.678	2.678	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.023	0.000	10.952	0.380	0.380	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.883	0.944	12.972	17.681	17.681	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.011	0.000	12.873	1.091	1.091	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.027	0.006	13.518	-1.364	-1.364	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.034	0.038	11.438	0.364	0.364	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.055	0.027	11.774	1.586	1.586	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.019	0.006	13.381	1.295	1.295	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.740	-0.845	14.569	-20.628	-20.628	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.002	-0.004	16.572	2.022	2.022	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.008	-0.003	15.817	1.066	1.066	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.025	-0.007	18.685	0.967	0.967	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.067	-0.049	20.821	0.960	0.960	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.058	-0.043	22.238	0.394	0.394	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.007	0.012	23.870	0.483	0.483	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.067	-0.026	22.024	0.309	0.309	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.044	-0.030	18.590	-0.303	-0.303	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.815	0.901	23.222	12.567	12.567	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.786	-0.882	22.619	-12.280	-12.280	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.825	-0.920	19.160	-17.506	-17.506	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.018	-0.021	17.679	-0.531	-0.531	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.015	-0.015	10.557	0.360	0.360	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.014	-0.008	12.986	-0.632	-0.632	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.027	-0.021	6.004	-0.472	-0.472	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.026	-0.026	9.207	0.456	0.456	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.030	-0.035	2.497	-0.307	1.007	0.374	-0.554	-1.134	-0.003
155	A	157	ASN	0	0.050	0.048	7.821	0.706	0.706	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.810	0.856	8.413	14.143	14.143	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.811	-0.910	9.880	-14.347	-14.347	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.064	-0.052	11.217	0.604	0.604	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.915	-0.943	14.187	-13.216	-13.216	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.050	-0.015	11.756	0.805	0.805	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.008	0.000	15.046	0.478	0.478	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.072	-0.016	16.177	0.383	0.383	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.017	-0.039	15.665	0.318	0.318	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.027	0.003	12.677	-0.408	-0.408	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.029	10.278	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.051	0.002	8.293	-1.027	-1.027	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.039	-0.030	9.375	0.617	0.617	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.016	0.030	8.006	-1.167	-1.167	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.035	-0.027	11.382	1.574	1.574	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.027	0.018	13.497	-0.544	-0.544	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.022	0.001	16.566	1.071	1.071	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.011	-0.014	18.240	1.001	1.001	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.009	-0.001	16.870	-0.822	-0.822	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.755	-0.850	16.541	-13.133	-13.133	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.006	0.019	17.940	-0.258	-0.258	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.073	-0.045	19.323	0.899	0.899	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.036	-0.029	14.525	0.272	0.272	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.023	0.002	15.578	-0.430	-0.430	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.831	-0.900	17.446	-11.150	-11.150	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.003	0.003	20.127	-0.418	-0.418	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.037	-0.027	22.762	0.095	0.095	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.015	0.010	15.728	-0.175	-0.175	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.064	-0.026	20.026	0.463	0.463	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.023	-0.037	19.177	-0.541	-0.541	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.031	-0.008	15.699	0.793	0.793	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.042	-0.023	16.103	-0.295	-0.295	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.035	-0.011	10.934	-0.331	-0.331	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.049	-0.014	11.956	1.239	1.239	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.802	0.904	6.863	25.869	25.869	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.018	-0.011	10.928	-1.304	-1.304	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.022	0.002	10.274	-0.224	-0.224	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.012	-0.029	3.945	-2.786	-2.644	0.000	-0.018	-0.124	0.000
193	A	195	TRP	0	-0.002	-0.005	6.986	4.097	4.097	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.025	-0.027	6.531	-0.290	-0.290	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.025	0.010	8.522	2.194	2.194	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.019	-0.036	12.140	0.029	0.029	0.000	0.000	0.000	0.000
197	A	199	MET	0	0.004	0.015	12.972	-0.225	-0.225	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.895	0.951	15.955	13.549	13.549	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.020	0.004	18.302	0.797	0.797	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.029	-0.031	16.011	-0.656	-0.656	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.033	-0.034	19.346	0.655	0.655	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.041	0.012	20.695	-0.608	-0.608	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.015	0.017	22.805	0.551	0.551	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.083	-0.045	24.884	0.150	0.150	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.015	-0.003	26.670	0.158	0.158	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.014	-0.006	22.547	-0.348	-0.348	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.021	0.000	22.740	0.427	0.427	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.009	-0.004	16.857	-0.177	-0.177	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.072	0.009	14.167	-0.919	-0.919	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.763	-0.894	17.581	-13.244	-13.244	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.926	-0.962	17.219	-14.471	-14.471	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.041	0.000	18.403	0.267	0.267	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.004	-0.004	9.594	-0.276	-0.276	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.056	0.022	9.745	-0.604	-0.604	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.040	-0.018	2.552	-0.219	0.564	1.068	-0.344	-1.506	0.000
216	A	219	VAL	0	0.019	0.013	6.827	-0.364	-0.364	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.784	-0.876	1.784	-144.720	-143.822	16.995	-9.291	-8.602	-0.124
218	A	221	THR	0	0.029	-0.015	4.542	-2.181	-1.783	-0.001	-0.033	-0.365	0.000
219	A	222	GLY	0	0.050	0.032	2.245	3.945	5.201	3.294	-1.369	-3.180	-0.009
220	A	223	ALA	0	-0.024	-0.015	2.458	-14.373	-9.141	6.230	-3.469	-7.994	-0.066
221	A	224	SER	0	-0.020	-0.029	2.053	1.765	4.116	3.224	-1.743	-3.831	-0.010
222	A	225	TYR	0	-0.022	-0.014	3.551	3.449	3.650	0.016	0.176	-0.393	0.000
223	A	226	ILE	0	-0.025	0.016	6.781	-3.986	-3.986	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.010	-0.018	6.760	0.865	0.865	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.084	0.035	9.094	-0.450	-0.450	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.062	0.041	10.370	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.015	-0.042	11.647	0.741	0.741	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.012	-0.002	13.528	0.143	0.143	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.009	-0.008	14.031	0.961	0.961	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.027	-0.007	11.763	0.233	0.233	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.788	-0.878	15.071	-14.296	-14.296	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.865	0.938	18.381	13.674	13.674	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.010	0.004	15.355	0.276	0.276	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.051	-0.023	15.901	0.577	0.577	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.942	-0.964	20.356	-11.061	-11.061	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.028	-0.013	21.794	0.488	0.488	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.015	-0.007	18.235	0.132	0.132	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.014	0.012	22.856	0.343	0.343	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.065	-0.030	20.120	0.287	0.287	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.806	0.880	20.985	11.337	11.337	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.852	0.929	15.542	14.754	14.754	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.728	0.853	12.805	14.853	14.853	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.003	-0.016	11.245	0.379	0.379	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.002	-0.003	9.733	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.779	-0.854	10.796	-16.078	-16.078	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.003	-0.042	12.365	0.591	0.591	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.000	0.004	15.502	-0.178	-0.178	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.044	0.030	18.218	0.325	0.325	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.872	0.914	21.005	9.743	9.743	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.059	-0.001	17.722	-0.246	-0.246	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.022	-0.005	22.453	0.025	0.025	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.778	-0.857	23.660	-10.393	-10.393	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.045	0.043	20.266	-0.078	-0.078	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.000	-0.016	20.843	-0.147	-0.147	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.106	-0.060	22.666	0.347	0.347	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.006	0.017	18.814	0.110	0.110	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.013	0.019	21.892	0.037	0.037	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.839	-0.926	19.450	-12.734	-12.734	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.019	-0.010	16.254	0.203	0.203	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.054	0.002	17.615	-0.395	-0.395	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.061	0.028	14.620	-0.341	-0.341	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.009	-0.009	17.886	0.286	0.286	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.008	0.001	13.942	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.052	0.016	17.619	0.657	0.657	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.070	-0.051	19.202	0.743	0.743	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.885	0.971	19.578	15.407	15.407	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.753	-0.872	20.864	-14.997	-14.997	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.048	-0.022	16.429	0.217	0.217	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.003	-0.018	17.104	-0.600	-0.600	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.033	-0.007	11.449	-0.242	-0.242	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.008	-0.025	15.893	0.608	0.608	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.014	-0.013	15.967	-0.723	-0.723	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.013	-0.014	16.005	-0.374	-0.374	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.763	-0.831	12.385	-15.380	-15.380	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.038	-0.038	11.059	-1.403	-1.403	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.030	0.001	12.475	-0.280	-0.280	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.047	0.028	7.805	0.105	0.105	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.000	-0.011	13.796	0.330	0.330	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.772	-0.886	15.257	-12.679	-12.679	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.027	-0.034	18.000	0.539	0.539	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.091	0.054	21.513	-0.247	-0.247	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.019	-0.001	24.295	0.288	0.288	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.021	0.004	25.156	-0.264	-0.264	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.900	0.937	26.194	8.405	8.405	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.860	0.923	17.726	11.698	11.698	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.019	-0.004	19.716	0.173	0.173	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.006	-0.006	11.922	0.181	0.181	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.024	0.017	13.889	0.190	0.190	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.000	0.006	8.374	-0.762	-0.762	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.003	-0.006	9.435	-2.032	-2.032	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.038	-0.022	9.488	1.648	1.648	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.031	0.023	10.351	-1.099	-1.099	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.014	-0.021	4.019	-1.357	-0.916	0.002	-0.034	-0.408	0.000
294	A	298	ASP	-1	-0.816	-0.882	7.239	-20.396	-20.396	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.035	-0.006	2.686	-2.947	-1.000	3.158	-1.191	-3.914	0.016
296	A	300	PRO	0	0.022	0.012	2.481	0.322	1.528	0.775	-0.558	-1.422	0.006
297	A	301	PRO	0	0.021	0.028	4.339	-2.084	-1.880	0.000	-0.015	-0.188	0.000
298	A	302	PRO	0	-0.020	-0.013	5.667	-0.349	-0.349	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.013	-0.027	2.221	-0.254	0.332	2.751	-1.043	-2.294	0.000
300	A	304	GLY	0	0.027	0.021	4.300	-0.194	-0.046	-0.001	-0.020	-0.127	0.000
301	A	305	PRO	0	-0.001	-0.019	6.037	1.127	1.127	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.043	-0.040	5.142	0.820	0.820	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.048	0.032	8.510	-0.556	-0.556	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.035	-0.001	5.248	-1.769	-1.769	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.004	-0.004	7.133	1.830	1.830	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.063	0.031	5.297	-2.020	-2.020	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.000	-0.015	2.321	4.894	4.800	1.681	-0.581	-1.006	-0.001
308	A	312	THR	0	-0.053	-0.051	4.384	2.626	2.682	0.000	-0.031	-0.025	0.000
309	A	313	PHE	0	-0.023	-0.005	7.466	2.156	2.156	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.021	-0.019	5.873	1.532	1.532	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.857	0.932	5.147	22.969	22.969	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.826	0.914	9.007	16.131	16.131	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.027	-0.021	11.607	1.439	1.439	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.071	0.043	11.353	-1.736	-1.736	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.035	-0.022	10.542	0.012	0.012	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.786	-0.860	12.486	-16.148	-16.148	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.009	-0.006	9.548	-0.492	-0.492	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.733	-0.842	14.798	-15.093	-15.093	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.814	0.891	13.596	21.258	21.258	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.919	0.976	16.823	13.877	13.877	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.120	-0.104	20.061	1.288	1.288	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.011	0.012	15.085	-0.344	-0.344	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.780	0.893	16.153	16.131	16.131	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.048	0.025	10.753	-1.064	-1.064	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.004	-0.012	15.301	1.417	1.417	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.002	0.002	11.353	-0.873	-0.873	0.000	0.000	0.000	0.000
327	A	331	ALA	0	-0.001	0.000	15.892	1.107	1.107	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.017	-0.006	15.748	-0.805	-0.805	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.008	-0.002	12.850	0.129	0.129	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.021	0.014	14.637	-2.060	-2.060	0.000	0.000	0.000	0.000

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