FMO DATABASE

FMODB ID: X161Z

Calculation Name: 4GJ6-A-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-{[(3s,4s)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-n-phenylaniline

ligand 3-letter code: 0LS

PDB ID: 4GJ6

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5204361.694541
FMO2-HF: Nuclear repulsion	5073577.506032
FMO2-HF: Total energy	-130784.188509
FMO2-MP2: Total energy	-131161.818158

3D Structure

Snapshot

Ligand structure

0LS

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.
-313.901	-281.799	64.978	-33.494	-63.586	0.262

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

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

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.
-313.901	-281.799	64.978	-33.494	-63.586	-0.262

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.737 / q_NPA : 0.843

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	0.781	0.868	19.450	15.213	15.213	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.060	0.043	18.686	-0.570	-0.570	0.000	0.000	0.000	0.000
3	A	4	VAL	0	-0.023	-0.003	13.092	0.698	0.698	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.020	0.004	15.177	-0.748	-0.748	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.058	-0.018	10.489	-0.676	-0.676	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.008	0.002	12.224	1.710	1.710	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.029	-0.002	11.429	-2.339	-2.339	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.015	0.003	8.905	1.374	1.374	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.029	0.000	9.294	-1.070	-1.070	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.764	-0.868	9.889	-18.110	-18.110	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.096	-0.040	4.997	-1.604	-1.604	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.008	0.009	4.554	-5.461	-5.238	-0.001	-0.019	-0.203	0.000
13	A	14	TYR	0	0.026	0.020	6.792	2.728	2.728	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.060	-0.055	7.220	-3.062	-3.062	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.060	0.022	8.700	2.178	2.178	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.997	-0.982	10.765	-16.371	-16.371	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.048	-0.019	11.456	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.053	0.023	14.206	0.450	0.450	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.053	-0.031	12.936	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.043	0.023	17.475	0.368	0.368	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.101	-0.038	21.014	0.131	0.131	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.032	-0.006	24.538	0.324	0.324	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.007	-0.008	20.153	-0.213	-0.213	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.024	0.022	17.641	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.005	-0.009	16.067	-0.658	-0.658	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.002	0.003	10.741	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.829	0.915	9.598	17.374	17.374	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.012	-0.023	6.922	-0.943	-0.943	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.043	0.035	2.640	-0.537	0.485	0.322	-0.251	-1.092	0.000
30	A	31	PHE	0	-0.011	-0.003	4.971	-1.219	-1.106	-0.001	-0.004	-0.108	0.000
31	A	32	ASP	-1	-0.733	-0.836	1.791	-134.235	-134.694	15.162	-8.087	-6.617	-0.098
32	A	33	THR	0	-0.020	-0.012	4.591	-1.256	-1.062	-0.001	-0.018	-0.176	0.000
33	A	34	GLY	0	0.010	0.009	2.224	7.219	8.082	1.742	-1.228	-1.377	-0.002
34	A	35	SER	0	-0.076	-0.051	2.911	8.157	10.694	0.803	-0.647	-2.692	-0.013
35	A	36	SER	0	0.024	-0.013	4.489	1.831	1.971	0.000	-0.017	-0.122	0.000
36	A	37	ASN	0	-0.005	-0.003	7.535	2.485	2.485	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.025	0.024	8.513	-2.821	-2.821	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.031	-0.023	3.839	2.685	3.034	0.002	-0.063	-0.288	0.000
39	A	40	VAL	0	0.035	0.025	7.977	-1.827	-1.827	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.015	0.013	8.791	0.597	0.597	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.024	-0.034	11.301	0.834	0.834	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.020	-0.008	15.025	-0.116	-0.116	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.894	0.947	18.114	13.054	13.054	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.089	-0.030	11.663	-0.555	-0.555	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.020	0.026	16.175	0.897	0.897	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.957	0.971	16.793	10.710	10.710	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.044	-0.030	17.721	0.566	0.566	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.025	-0.024	8.610	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.006	-0.017	12.767	0.289	0.289	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.049	0.013	9.602	0.469	0.469	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.014	0.009	13.678	0.591	0.591	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.028	-0.014	12.650	0.760	0.760	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.036	-0.006	8.343	0.395	0.395	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.808	0.876	11.478	18.051	18.051	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.033	-0.021	12.384	-0.850	-0.850	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.015	-0.004	14.503	0.458	0.458	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.779	-0.859	16.171	-11.958	-11.958	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.023	-0.019	19.817	0.110	0.110	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.128	-0.093	21.665	0.425	0.425	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.906	-0.929	22.600	-10.561	-10.561	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.038	-0.058	22.026	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.027	-0.006	24.243	0.030	0.030	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.048	-0.044	23.101	0.290	0.290	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.042	-0.019	19.278	0.171	0.171	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.797	0.883	22.682	11.933	11.933	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.022	0.043	20.716	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.844	0.889	21.005	13.557	13.557	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.001	0.024	22.151	0.226	0.226	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.027	-0.023	19.628	0.344	0.344	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.814	-0.874	15.459	-18.076	-18.076	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.006	0.007	11.902	-0.333	-0.333	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.001	-0.019	12.814	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.001	0.016	6.932	-0.536	-0.536	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.875	0.915	6.739	22.483	22.483	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.069	0.047	2.382	-6.290	-2.559	3.369	-1.434	-5.666	0.008
76	A	78	SER	0	-0.008	-0.013	4.379	1.984	2.308	-0.001	-0.016	-0.308	0.000
77	A	79	THR	0	-0.034	-0.033	6.232	1.989	1.989	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.010	0.004	8.156	2.263	2.263	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.044	-0.031	8.379	-2.641	-2.641	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.007	0.016	5.904	0.836	0.836	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.043	-0.044	9.108	-0.707	-0.707	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.065	0.023	12.748	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.057	-0.012	14.593	0.594	0.594	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.023	-0.006	15.287	-0.597	-0.597	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.041	-0.053	17.336	1.358	1.358	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.001	-0.001	18.159	-0.379	-0.379	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.675	-0.790	18.965	-12.685	-12.685	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.009	-0.005	19.936	-0.504	-0.504	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.001	0.000	14.322	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.047	-0.021	17.291	0.338	0.338	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.056	0.012	14.049	-0.860	-0.860	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.046	0.029	16.464	0.412	0.412	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.015	0.000	18.410	0.494	0.494	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.004	0.009	19.310	0.625	0.625	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.015	-0.001	19.964	-0.386	-0.386	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.002	0.020	17.672	0.416	0.416	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.008	-0.002	20.112	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.024	-0.014	15.105	0.163	0.163	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.035	-0.014	17.484	0.750	0.750	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.012	-0.010	13.069	-1.340	-1.340	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.034	-0.005	12.233	1.148	1.148	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.692	-0.785	11.960	-15.382	-15.382	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.030	-0.013	8.974	0.513	0.513	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.018	-0.010	11.998	0.542	0.542	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.875	-0.921	12.399	-14.815	-14.815	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.000	-0.004	7.134	-1.791	-1.791	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.013	0.038	6.369	1.699	1.699	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.016	0.000	8.061	-0.397	-0.397	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.017	0.024	7.236	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.056	0.021	2.434	-1.586	-0.589	1.751	-0.552	-2.196	0.004
111	A	113	PHE	0	0.066	0.018	2.707	-1.353	0.241	1.405	-0.700	-2.299	-0.009
112	A	114	MET	0	-0.023	0.003	5.822	1.036	1.036	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.043	-0.016	8.053	1.308	1.308	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.009	0.011	5.529	-0.582	-0.582	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.793	-0.863	7.620	-15.970	-15.970	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.032	-0.018	2.258	-2.257	-1.577	2.675	-0.663	-2.693	-0.001
117	A	119	ASP	-1	-0.730	-0.849	6.713	-19.609	-19.609	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.022	-0.004	5.551	0.397	0.397	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.072	-0.021	2.626	-4.141	-3.077	0.955	-0.394	-1.625	0.000
120	A	122	VAL	0	0.025	0.006	5.245	3.937	3.998	-0.001	-0.004	-0.056	0.000
121	A	123	GLY	0	0.014	0.010	6.250	-3.266	-3.266	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.047	-0.030	6.668	6.032	6.032	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.015	0.025	7.398	2.084	2.084	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.003	0.019	8.669	2.939	2.939	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.014	0.004	9.912	-1.748	-1.748	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.877	-0.951	10.268	-21.159	-21.159	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.030	0.000	3.321	0.209	0.826	0.012	-0.180	-0.449	-0.001
128	A	130	ALA	0	-0.016	0.014	7.711	-2.242	-2.242	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.013	0.002	7.290	2.530	2.530	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.019	0.000	11.227	0.187	0.187	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.877	0.940	13.485	16.966	16.966	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.018	-0.001	13.191	1.019	1.019	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.041	0.013	14.037	-1.223	-1.223	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.028	0.036	11.316	0.339	0.339	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.054	0.024	12.167	1.441	1.441	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.030	0.006	13.175	1.213	1.213	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.768	-0.848	14.496	-20.096	-20.096	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.010	-0.013	16.970	1.955	1.955	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.001	0.008	16.032	0.847	0.847	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.002	-0.008	17.499	0.834	0.834	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.099	-0.059	20.688	0.966	0.966	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.074	-0.047	22.698	0.379	0.379	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.000	0.009	23.787	0.511	0.511	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.052	-0.012	22.737	0.399	0.399	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.047	-0.034	18.999	-0.628	-0.628	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.804	0.890	23.090	13.527	13.527	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.774	-0.881	22.021	-13.145	-13.145	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.842	-0.894	19.396	-15.024	-15.024	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.012	-0.020	17.231	-1.040	-1.040	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.012	-0.017	10.452	0.274	0.274	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.011	-0.008	14.835	-1.053	-1.053	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.023	-0.013	9.050	0.105	0.105	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.045	-0.040	13.909	0.462	0.462	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.033	-0.038	7.521	0.045	0.045	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.054	0.043	13.968	0.793	0.793	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.781	0.847	13.824	14.261	14.261	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.897	-0.949	13.318	-14.962	-14.962	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.040	-0.038	15.218	0.618	0.618	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.939	-0.944	18.548	-13.161	-13.161	0.000	0.000	0.000	0.000
160	A	162	ASN	0	0.008	-0.009	20.414	0.887	0.887	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.010	-0.007	21.585	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.021	-0.008	22.421	0.168	0.168	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.036	-0.019	20.348	0.067	0.067	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.000	0.013	18.101	-0.251	-0.251	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.032	15.407	-0.151	-0.151	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.061	0.000	13.940	-0.978	-0.978	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.069	-0.048	14.926	1.453	1.453	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.003	0.020	10.389	-1.020	-1.020	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.018	-0.001	14.961	1.131	1.131	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.011	0.002	14.751	-0.683	-0.683	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.024	0.004	18.231	0.985	0.985	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.033	-0.024	20.144	1.035	1.035	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.015	-0.005	19.814	-1.249	-1.249	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.788	-0.894	21.140	-13.242	-13.242	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.002	0.001	23.005	-0.176	-0.176	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.053	-0.026	25.054	0.582	0.582	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.026	-0.011	20.305	0.179	0.179	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.046	-0.005	20.848	-0.705	-0.705	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.883	-0.939	22.513	-11.057	-11.057	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.002	0.003	24.669	-0.351	-0.351	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.044	-0.040	25.888	0.145	0.145	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.022	0.017	18.727	-0.114	-0.114	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.006	0.023	20.527	0.336	0.336	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.024	-0.042	19.210	-0.546	-0.546	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.049	-0.017	15.938	0.719	0.719	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.026	-0.018	16.310	-0.291	-0.291	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.034	-0.014	10.649	-0.333	-0.333	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.066	-0.024	11.380	1.202	1.202	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.808	0.903	5.915	28.176	28.176	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.043	0.011	10.685	-1.449	-1.449	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.023	0.002	9.891	-0.425	-0.425	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.052	-0.044	3.817	-2.818	-2.662	0.001	-0.024	-0.132	0.000
193	A	195	TRP	0	0.017	-0.001	6.986	3.881	3.881	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.046	-0.039	6.128	-1.481	-1.481	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.032	0.017	8.443	2.155	2.155	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.021	0.000	12.116	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.012	0.009	13.224	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.807	0.894	15.853	13.903	13.903	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.077	0.028	18.461	0.900	0.900	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.023	-0.004	15.495	-0.712	-0.712	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.035	-0.041	18.875	0.588	0.588	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.053	0.028	19.896	-0.483	-0.483	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.010	-0.008	22.022	0.560	0.560	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.028	-0.013	23.910	-0.289	-0.289	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.059	-0.029	25.130	0.425	0.425	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.028	-0.019	22.099	-0.268	-0.268	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.005	0.005	21.258	0.418	0.418	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.008	-0.001	16.739	-0.244	-0.244	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.139	-0.035	13.892	-0.740	-0.740	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.796	-0.912	18.656	-13.191	-13.191	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.927	-0.956	21.178	-11.714	-11.714	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.027	-0.029	18.464	0.175	0.175	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.022	0.010	8.959	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.048	0.024	9.664	-0.274	-0.274	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.042	-0.015	2.271	-0.255	0.402	1.529	-0.486	-1.701	0.001
216	A	219	VAL	0	0.034	0.018	6.774	-1.192	-1.192	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.746	-0.868	1.724	-143.881	-144.018	20.168	-10.653	-9.377	-0.141
218	A	221	THR	0	0.030	-0.007	4.776	-0.457	-0.248	-0.001	-0.016	-0.192	0.000
219	A	222	GLY	0	0.033	0.033	2.832	6.680	7.525	0.481	-0.295	-1.031	-0.001
220	A	223	ALA	0	-0.063	-0.020	2.708	-5.032	0.645	3.772	-2.897	-6.552	-0.020
221	A	224	SER	0	0.003	-0.018	2.372	-0.376	1.070	5.799	-1.787	-5.458	-0.010
222	A	225	TYR	0	-0.015	-0.010	3.384	1.244	2.770	0.616	-0.427	-1.714	-0.004
223	A	226	ILE	0	-0.006	0.023	5.662	-3.685	-3.657	-0.001	-0.003	-0.025	0.000
224	A	227	SER	0	-0.049	-0.030	5.861	0.700	0.700	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.106	0.035	7.973	-0.360	-0.360	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.014	0.008	9.411	-0.210	-0.210	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.047	-0.002	10.414	0.873	0.873	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.046	-0.022	12.160	0.998	0.998	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.053	-0.034	14.369	1.359	1.359	0.000	0.000	0.000	0.000
230	A	233	ILE	0	0.018	0.015	10.847	0.842	0.842	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.820	-0.903	13.741	-14.684	-14.684	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.867	0.932	15.874	14.304	14.304	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.029	0.020	15.427	0.472	0.472	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.031	-0.012	11.321	0.438	0.438	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.830	-0.907	16.652	-10.737	-10.737	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.034	-0.011	20.263	0.438	0.438	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.010	0.002	16.638	0.205	0.205	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.008	0.006	20.093	0.125	0.125	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.028	0.004	15.493	0.187	0.187	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.738	0.839	16.340	11.691	11.691	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.870	0.919	11.733	15.308	15.308	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.723	0.822	12.091	14.643	14.643	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.043	-0.021	14.023	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.018	-0.016	8.863	-0.283	-0.283	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.729	-0.815	8.431	-15.785	-15.785	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.049	0.019	8.161	0.910	0.910	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.011	0.002	11.116	-0.138	-0.138	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.076	0.047	14.106	0.287	0.287	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.814	0.886	17.607	9.848	9.848	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.065	-0.012	15.802	0.170	0.170	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.021	-0.031	20.868	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.754	-0.849	21.149	-9.983	-9.983	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.030	0.022	18.677	-0.073	-0.073	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.022	-0.001	19.505	-0.215	-0.215	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.088	-0.044	21.723	0.148	0.148	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.012	0.014	17.240	0.198	0.198	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.010	0.008	21.047	0.004	0.004	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.829	-0.930	19.977	-12.873	-12.873	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.031	-0.008	15.587	0.210	0.210	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.031	0.008	18.295	-0.397	-0.397	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.022	0.011	14.009	-0.486	-0.486	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.019	0.014	17.968	-0.286	-0.286	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.020	0.006	13.995	-0.453	-0.453	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.025	-0.005	17.695	0.582	0.582	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.065	-0.041	19.328	0.533	0.533	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.784	0.904	21.467	14.954	14.954	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.718	-0.859	20.905	-14.785	-14.785	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.045	-0.026	18.464	0.205	0.205	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.015	0.004	19.184	-0.542	-0.542	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.068	-0.024	13.712	-0.234	-0.234	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.057	0.008	18.018	0.396	0.396	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.018	-0.019	17.517	-0.705	-0.705	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.000	-0.011	16.899	-0.420	-0.420	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.765	-0.836	15.460	-15.284	-15.284	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.064	-0.058	12.344	-1.327	-1.327	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.028	0.003	12.413	-0.266	-0.266	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.032	0.023	8.491	0.190	0.190	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.016	-0.011	13.907	0.162	0.162	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.804	-0.889	14.314	-12.854	-12.854	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.022	-0.039	17.777	0.557	0.557	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.080	0.041	21.522	-0.173	-0.173	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.033	-0.008	24.165	0.296	0.296	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.047	0.013	23.874	-0.243	-0.243	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.941	0.967	25.386	8.153	8.153	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.816	0.923	17.764	11.707	11.707	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.027	0.009	16.775	0.009	0.009	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.021	-0.003	8.930	0.191	0.191	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.002	0.013	11.222	0.173	0.173	0.000	0.000	0.000	0.000
289	A	293	ALA	0	-0.020	-0.002	7.950	-0.695	-0.695	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.020	0.011	8.363	-1.634	-1.634	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.028	-0.025	5.114	1.147	1.300	-0.001	-0.008	-0.145	0.000
292	A	296	ALA	0	-0.015	-0.008	7.622	-0.226	-0.226	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.001	-0.005	2.701	-3.047	-0.806	0.973	-0.494	-2.719	0.002
294	A	298	ASP	-1	-0.812	-0.872	6.713	-21.133	-21.133	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.012	0.007	2.866	-3.162	-0.304	1.896	-1.157	-3.597	0.016
296	A	300	PRO	0	0.030	0.017	2.604	0.711	1.969	0.498	-0.511	-1.245	0.006
297	A	301	PRO	0	0.000	0.011	4.349	-1.919	-1.743	0.000	-0.013	-0.163	0.000
298	A	302	PRO	0	-0.013	-0.007	4.812	-0.574	-0.574	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.019	-0.019	2.405	1.635	2.477	1.056	-0.442	-1.456	0.001
300	A	304	GLY	0	0.029	0.040	4.735	-1.572	-1.455	-0.001	-0.004	-0.112	0.000
301	A	305	PRO	0	-0.002	-0.012	6.722	1.045	1.045	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.029	-0.025	5.573	1.446	1.446	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.041	0.017	8.935	-0.338	-0.338	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.041	-0.005	5.180	-2.366	-2.366	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.013	-0.011	7.100	2.777	2.777	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.074	0.041	6.442	-1.077	-1.077	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.010	-0.008	7.062	4.311	4.311	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.043	-0.046	8.390	1.869	1.869	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.007	-0.002	10.310	1.734	1.734	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.038	-0.027	8.492	1.258	1.258	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.866	0.940	9.104	22.138	22.138	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.807	0.911	14.067	15.997	15.997	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.023	-0.023	15.647	1.397	1.397	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.099	0.063	15.089	-1.564	-1.564	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.025	-0.024	12.101	0.167	0.167	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.773	-0.831	15.063	-16.009	-16.009	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.014	-0.006	9.698	-0.479	-0.479	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.744	-0.849	14.616	-14.914	-14.914	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.808	0.862	13.264	21.425	21.425	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.845	0.916	16.641	14.019	14.019	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.082	-0.065	19.893	0.694	0.694	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.029	-0.005	15.485	-0.612	-0.612	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.795	0.901	16.129	15.771	15.771	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.026	0.014	10.856	-1.101	-1.101	0.000	0.000	0.000	0.000
325	A	329	GLY	0	0.004	-0.009	15.342	1.271	1.271	0.000	0.000	0.000	0.000
326	A	330	PHE	0	-0.028	-0.009	12.887	-1.136	-1.136	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.016	0.017	18.150	1.000	1.000	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.025	-0.006	19.589	-0.848	-0.848	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.001	-0.008	18.021	0.252	0.252	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.061	0.053	20.178	-2.293	-2.293	0.000	0.000	0.000	0.000

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