FMO DATABASE

FMODB ID: 6NRJZ

Calculation Name: 5UD9-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UD9

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2453454.100705
FMO2-HF: Nuclear repulsion	2365849.758806
FMO2-HF: Total energy	-87604.341898
FMO2-MP2: Total energy	-87858.720805

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-13.348	-4.115	11.042	-6.88	-13.396	-0.043

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.024

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].
3	H	4	LEU	0	0.012	0.013	2.953	-1.341	0.831	0.090	-0.760	-1.502	0.003
4	H	5	ARG	1	0.858	0.919	5.269	-0.376	-0.343	-0.001	-0.002	-0.030	0.000
5	H	6	GLU	-1	-0.732	-0.858	8.987	-0.271	-0.271	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.091	-0.037	11.909	0.048	0.048	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.058	0.000	15.257	-0.018	-0.018	0.000	0.000	0.000	0.000
8	H	9	PRO	0	0.017	0.016	18.442	0.012	0.012	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.007	0.019	21.365	0.009	0.009	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.038	-0.022	22.878	-0.005	-0.005	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.008	-0.012	24.421	0.001	0.001	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.909	0.968	27.260	0.019	0.019	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.025	-0.001	30.438	-0.004	-0.004	0.000	0.000	0.000	0.000
14	H	15	SER	0	-0.070	-0.033	31.625	0.004	0.004	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.900	-0.945	29.473	-0.028	-0.028	0.000	0.000	0.000	0.000
16	H	17	THR	0	-0.050	-0.044	25.807	-0.005	-0.005	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.004	0.014	20.138	0.006	0.006	0.000	0.000	0.000	0.000
18	H	19	SER	0	0.009	-0.004	20.048	-0.004	-0.004	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.044	0.003	15.778	0.011	0.011	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.049	-0.031	14.237	0.000	0.000	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.041	-0.004	8.241	-0.020	-0.020	0.000	0.000	0.000	0.000
22	H	23	THR	0	-0.015	0.005	8.778	0.011	0.011	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.035	0.020	3.400	-0.347	-0.068	0.025	-0.062	-0.242	0.000
24	H	25	SER	0	0.037	0.016	4.140	-0.355	-0.139	-0.001	-0.065	-0.150	0.000
25	H	26	GLN	0	0.014	-0.002	2.143	-3.461	-1.788	3.793	-2.662	-2.804	-0.018
26	H	27	ASP	-1	-0.782	-0.884	2.262	-6.565	-3.237	3.337	-2.674	-3.992	-0.020
27	H	28	SER	0	-0.014	-0.011	3.113	1.021	0.550	0.074	0.674	-0.278	0.000
28	H	29	ARG	1	0.931	0.972	5.652	0.384	0.384	0.000	0.000	0.000	0.000
29	H	30	PRO	0	0.038	0.020	6.132	-0.054	-0.054	0.000	0.000	0.000	0.000
30	H	31	SER	0	0.014	-0.008	7.442	0.006	0.006	0.000	0.000	0.000	0.000
31	H	32	ASP	-1	-0.903	-0.958	9.068	-0.289	-0.289	0.000	0.000	0.000	0.000
32	H	33	HIS	0	-0.004	0.004	5.893	-0.004	-0.004	0.000	0.000	0.000	0.000
33	H	34	SER	0	0.000	-0.002	9.106	0.059	0.059	0.000	0.000	0.000	0.000
34	H	35	TRP	0	-0.088	-0.038	3.644	-0.319	-0.105	0.003	-0.039	-0.179	0.000
35	H	36	THR	0	-0.012	-0.028	9.753	0.068	0.068	0.000	0.000	0.000	0.000
36	H	37	TRP	0	-0.003	-0.006	11.102	-0.029	-0.029	0.000	0.000	0.000	0.000
37	H	38	VAL	0	0.021	0.009	13.631	0.016	0.016	0.000	0.000	0.000	0.000
38	H	39	ARG	1	0.795	0.877	15.587	0.116	0.116	0.000	0.000	0.000	0.000
39	H	40	GLN	0	0.001	0.004	18.199	-0.015	-0.015	0.000	0.000	0.000	0.000
40	H	41	SER	0	0.048	0.033	20.496	0.006	0.006	0.000	0.000	0.000	0.000
41	H	42	PRO	0	0.033	0.004	23.988	-0.005	-0.005	0.000	0.000	0.000	0.000
42	H	43	GLY	0	0.017	0.015	24.768	0.006	0.006	0.000	0.000	0.000	0.000
43	H	44	LYS	1	0.845	0.921	24.727	0.083	0.083	0.000	0.000	0.000	0.000
44	H	45	ALA	0	0.038	0.024	22.814	-0.008	-0.008	0.000	0.000	0.000	0.000
45	H	46	LEU	0	0.002	0.000	16.081	0.004	0.004	0.000	0.000	0.000	0.000
46	H	47	GLU	-1	-0.784	-0.873	19.339	-0.117	-0.117	0.000	0.000	0.000	0.000
47	H	48	TRP	0	-0.002	0.008	15.158	0.004	0.004	0.000	0.000	0.000	0.000
48	H	49	ILE	0	0.001	-0.005	17.234	0.022	0.022	0.000	0.000	0.000	0.000
49	H	50	GLY	0	0.062	0.007	16.798	0.022	0.022	0.000	0.000	0.000	0.000
50	H	51	ASP	-1	-0.883	-0.905	13.178	-0.278	-0.278	0.000	0.000	0.000	0.000
51	H	52	ILE	0	0.003	0.009	12.897	0.033	0.033	0.000	0.000	0.000	0.000
52	H	53	HIS	0	0.053	0.036	12.518	-0.016	-0.016	0.000	0.000	0.000	0.000
53	H	54	TYR	0	0.080	0.034	9.641	0.009	0.009	0.000	0.000	0.000	0.000
54	H	55	ASN	0	-0.033	-0.013	14.308	0.012	0.012	0.000	0.000	0.000	0.000
55	H	56	GLY	0	-0.004	-0.005	16.731	0.016	0.016	0.000	0.000	0.000	0.000
56	H	57	ALA	0	-0.051	-0.018	18.339	0.007	0.007	0.000	0.000	0.000	0.000
57	H	58	THR	0	-0.012	-0.016	17.306	-0.014	-0.014	0.000	0.000	0.000	0.000
58	H	59	THR	0	-0.060	-0.031	17.837	0.014	0.014	0.000	0.000	0.000	0.000
59	H	60	TYR	0	0.030	-0.006	18.842	-0.008	-0.008	0.000	0.000	0.000	0.000
60	H	61	ASN	0	0.015	0.023	21.240	0.016	0.016	0.000	0.000	0.000	0.000
61	H	62	PRO	0	0.012	-0.004	22.844	0.007	0.007	0.000	0.000	0.000	0.000
62	H	63	SER	0	-0.053	-0.036	25.973	0.008	0.008	0.000	0.000	0.000	0.000
63	H	64	LEU	0	0.008	-0.006	22.236	0.005	0.005	0.000	0.000	0.000	0.000
64	H	65	ARG	1	0.965	0.996	24.659	0.098	0.098	0.000	0.000	0.000	0.000
65	H	66	SER	0	-0.026	-0.013	25.768	0.000	0.000	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.797	0.878	26.351	0.082	0.082	0.000	0.000	0.000	0.000
67	H	68	VAL	0	-0.026	-0.004	21.250	0.000	0.000	0.000	0.000	0.000	0.000
68	H	69	ARG	1	0.876	0.934	21.382	0.073	0.073	0.000	0.000	0.000	0.000
69	H	70	ILE	0	0.001	0.006	15.076	0.000	0.000	0.000	0.000	0.000	0.000
70	H	71	GLU	-1	-0.849	-0.919	16.900	-0.066	-0.066	0.000	0.000	0.000	0.000
71	H	72	LEU	0	0.004	-0.001	11.362	-0.018	-0.018	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.792	-0.855	13.863	-0.005	-0.005	0.000	0.000	0.000	0.000
73	H	74	GLN	0	0.031	-0.020	12.354	0.003	0.003	0.000	0.000	0.000	0.000
74	H	75	SER	0	-0.071	-0.041	12.576	0.011	0.011	0.000	0.000	0.000	0.000
75	H	76	ILE	0	-0.070	-0.007	10.517	0.027	0.027	0.000	0.000	0.000	0.000
76	H	77	PRO	0	0.002	0.013	7.338	0.048	0.048	0.000	0.000	0.000	0.000
77	H	78	ARG	1	0.893	0.917	8.997	0.011	0.011	0.000	0.000	0.000	0.000
78	H	79	PHE	0	0.005	0.011	7.580	0.010	0.010	0.000	0.000	0.000	0.000
79	H	80	SER	0	-0.021	-0.027	12.660	-0.001	-0.001	0.000	0.000	0.000	0.000
80	H	81	LEU	0	0.032	0.024	15.414	-0.012	-0.012	0.000	0.000	0.000	0.000
81	H	82	LYS	1	0.883	0.935	17.611	0.074	0.074	0.000	0.000	0.000	0.000
82	H	83	MET	0	0.023	0.015	21.342	-0.005	-0.005	0.000	0.000	0.000	0.000
83	H	84	THR	0	0.014	-0.005	23.660	0.007	0.007	0.000	0.000	0.000	0.000
84	H	85	SER	0	0.016	0.007	27.369	-0.002	-0.002	0.000	0.000	0.000	0.000
85	H	86	MET	0	-0.040	0.012	23.770	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	87	THR	0	0.037	0.006	28.489	0.007	0.007	0.000	0.000	0.000	0.000
87	H	88	ALA	0	0.049	0.012	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
88	H	89	ALA	0	-0.006	0.004	28.999	-0.003	-0.003	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.753	-0.840	24.832	-0.085	-0.085	0.000	0.000	0.000	0.000
90	H	91	THR	0	0.000	0.017	24.008	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	92	GLY	0	0.009	-0.015	22.459	-0.002	-0.002	0.000	0.000	0.000	0.000
92	H	93	MET	0	-0.046	0.016	16.456	0.010	0.010	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.021	-0.047	16.335	-0.011	-0.011	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.029	0.012	11.792	0.011	0.011	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.041	0.004	7.315	-0.069	-0.069	0.000	0.000	0.000	0.000
96	H	98	ARG	1	0.784	0.869	2.355	0.097	1.265	1.640	-0.713	-2.094	-0.006
97	H	99	ASN	0	-0.003	0.000	6.330	-0.066	-0.066	0.000	0.000	0.000	0.000
98	H	100	ALA	0	-0.016	-0.007	6.502	0.049	0.049	0.000	0.000	0.000	0.000
99	H	101	ILE	0	0.029	0.024	8.164	0.069	0.069	0.000	0.000	0.000	0.000
100	H	102	ARG	1	0.799	0.919	6.942	0.581	0.581	0.000	0.000	0.000	0.000
101	H	103	ILE	0	0.036	0.002	12.605	0.020	0.020	0.000	0.000	0.000	0.000
102	H	104	TYR	0	-0.042	-0.013	15.502	-0.003	-0.003	0.000	0.000	0.000	0.000
103	H	105	GLY	0	0.030	0.018	18.488	0.015	0.015	0.000	0.000	0.000	0.000
104	H	106	VAL	0	-0.050	-0.024	20.328	-0.006	-0.006	0.000	0.000	0.000	0.000
105	H	107	VAL	0	0.046	0.011	18.065	-0.002	-0.002	0.000	0.000	0.000	0.000
106	H	108	ALA	0	-0.030	-0.019	20.738	-0.002	-0.002	0.000	0.000	0.000	0.000
107	H	109	LEU	0	-0.031	-0.014	24.000	0.005	0.005	0.000	0.000	0.000	0.000
108	H	110	GLY	0	-0.001	0.002	21.688	0.001	0.001	0.000	0.000	0.000	0.000
109	H	111	GLU	-1	-0.868	-0.911	21.218	-0.116	-0.116	0.000	0.000	0.000	0.000
110	H	112	TRP	0	-0.035	-0.032	15.558	-0.014	-0.014	0.000	0.000	0.000	0.000
111	H	113	PHE	0	0.012	0.012	14.944	0.008	0.008	0.000	0.000	0.000	0.000
112	H	114	HIS	0	0.006	-0.012	11.932	-0.013	-0.013	0.000	0.000	0.000	0.000
113	H	115	TYR	0	-0.054	-0.029	9.008	0.045	0.045	0.000	0.000	0.000	0.000
114	H	116	GLY	0	0.054	0.022	11.278	0.028	0.028	0.000	0.000	0.000	0.000
115	H	117	MET	0	-0.051	-0.031	9.183	-0.067	-0.067	0.000	0.000	0.000	0.000
116	H	118	ASP	-1	-0.772	-0.857	5.691	-1.177	-1.177	0.000	0.000	0.000	0.000
117	H	119	VAL	0	-0.027	-0.005	2.252	-1.177	-0.658	2.083	-0.575	-2.027	-0.002
118	H	120	TRP	0	0.011	-0.015	5.367	0.160	0.262	-0.001	-0.002	-0.098	0.000
119	H	121	GLY	0	0.009	0.012	7.089	-0.121	-0.121	0.000	0.000	0.000	0.000
120	H	122	GLN	0	-0.043	-0.032	8.446	0.002	0.002	0.000	0.000	0.000	0.000
121	H	123	GLY	0	0.043	0.019	11.646	0.033	0.033	0.000	0.000	0.000	0.000
122	H	124	THR	0	-0.038	-0.033	13.792	0.051	0.051	0.000	0.000	0.000	0.000
123	H	125	ALA	0	-0.007	-0.005	16.402	-0.008	-0.008	0.000	0.000	0.000	0.000
124	H	126	VAL	0	-0.033	-0.014	19.695	0.011	0.011	0.000	0.000	0.000	0.000
125	H	127	THR	0	0.004	-0.002	22.280	-0.002	-0.002	0.000	0.000	0.000	0.000
126	H	128	VAL	0	-0.002	0.005	26.039	0.004	0.004	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.009	-0.005	28.534	0.002	0.002	0.000	0.000	0.000	0.000
128	H	130	SER	0	0.075	0.020	31.808	0.000	0.000	0.000	0.000	0.000	0.000
129	H	131	ALA	0	-0.012	0.019	33.584	0.003	0.003	0.000	0.000	0.000	0.000
130	H	132	SER	0	0.007	-0.010	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	133	THR	0	0.004	0.003	28.281	-0.002	-0.002	0.000	0.000	0.000	0.000
132	H	134	LYS	1	0.828	0.913	30.955	-0.005	-0.005	0.000	0.000	0.000	0.000
133	H	135	GLY	0	0.073	0.047	30.002	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	136	PRO	0	-0.037	-0.012	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	137	SER	0	-0.017	-0.002	31.892	0.003	0.003	0.000	0.000	0.000	0.000
136	H	138	VAL	0	0.003	-0.002	30.767	-0.002	-0.002	0.000	0.000	0.000	0.000
137	H	139	PHE	0	-0.001	-0.003	34.007	0.002	0.002	0.000	0.000	0.000	0.000
138	H	140	PRO	0	-0.016	-0.002	35.238	0.001	0.001	0.000	0.000	0.000	0.000
139	H	141	LEU	0	-0.022	-0.008	34.093	-0.003	-0.003	0.000	0.000	0.000	0.000
140	H	142	ALA	0	0.027	0.008	36.260	0.002	0.002	0.000	0.000	0.000	0.000
141	H	143	PRO	0	0.046	0.031	36.966	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	144	SER	0	-0.036	-0.031	38.557	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	145	SER	0	0.010	0.003	41.563	0.001	0.001	0.000	0.000	0.000	0.000
144	H	146	LYS	1	0.946	0.991	44.093	-0.019	-0.019	0.000	0.000	0.000	0.000
145	H	147	SER	0	-0.024	-0.022	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	148	THR	0	0.034	0.005	41.878	0.000	0.000	0.000	0.000	0.000	0.000
147	H	149	SER	0	0.000	0.007	43.389	0.000	0.000	0.000	0.000	0.000	0.000
148	H	150	GLY	0	0.039	0.036	40.694	0.000	0.000	0.000	0.000	0.000	0.000
149	H	151	GLY	0	0.025	0.004	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
150	H	152	THR	0	-0.052	-0.026	34.090	0.003	0.003	0.000	0.000	0.000	0.000
151	H	153	ALA	0	0.021	0.016	35.396	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	154	ALA	0	0.004	0.010	33.830	0.003	0.003	0.000	0.000	0.000	0.000
153	H	155	LEU	0	-0.006	0.001	31.671	-0.002	-0.002	0.000	0.000	0.000	0.000
154	H	156	GLY	0	0.059	0.006	31.489	0.001	0.001	0.000	0.000	0.000	0.000
155	H	157	CYS	0	-0.090	-0.007	27.288	0.008	0.008	0.000	0.000	0.000	0.000
156	H	158	LEU	0	0.020	0.026	31.748	-0.003	-0.003	0.000	0.000	0.000	0.000
157	H	159	VAL	0	-0.002	-0.006	28.742	0.003	0.003	0.000	0.000	0.000	0.000
158	H	160	LYS	1	0.940	0.946	31.952	-0.011	-0.011	0.000	0.000	0.000	0.000
159	H	161	ASP	-1	-0.835	-0.897	33.917	0.006	0.006	0.000	0.000	0.000	0.000
160	H	162	TYR	0	-0.011	-0.030	27.167	0.005	0.005	0.000	0.000	0.000	0.000
161	H	163	PHE	0	0.058	0.029	29.681	-0.005	-0.005	0.000	0.000	0.000	0.000
162	H	164	PRO	0	0.004	0.014	25.484	0.005	0.005	0.000	0.000	0.000	0.000
163	H	165	GLU	-1	-0.778	-0.868	24.240	-0.020	-0.020	0.000	0.000	0.000	0.000
164	H	166	PRO	0	-0.036	-0.021	20.102	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	167	VAL	0	0.004	-0.013	23.380	0.007	0.007	0.000	0.000	0.000	0.000
166	H	168	THR	0	-0.017	-0.005	18.573	-0.006	-0.006	0.000	0.000	0.000	0.000
167	H	169	VAL	0	-0.025	-0.026	21.959	0.006	0.006	0.000	0.000	0.000	0.000
168	H	170	SER	0	-0.029	-0.006	20.510	0.004	0.004	0.000	0.000	0.000	0.000
169	H	171	TRP	0	0.032	0.009	22.417	-0.008	-0.008	0.000	0.000	0.000	0.000
170	H	172	ASN	0	-0.002	-0.010	23.660	0.007	0.007	0.000	0.000	0.000	0.000
171	H	173	SER	0	-0.009	-0.014	22.436	0.007	0.007	0.000	0.000	0.000	0.000
172	H	174	GLY	0	-0.006	0.001	19.300	0.024	0.024	0.000	0.000	0.000	0.000
173	H	175	ALA	0	-0.025	-0.002	19.692	0.013	0.013	0.000	0.000	0.000	0.000
174	H	176	LEU	0	-0.041	-0.008	22.032	-0.005	-0.005	0.000	0.000	0.000	0.000
175	H	177	THR	0	0.014	-0.006	18.435	-0.010	-0.010	0.000	0.000	0.000	0.000
176	H	178	SER	0	0.002	-0.005	21.755	-0.018	-0.018	0.000	0.000	0.000	0.000
177	H	179	GLY	0	0.059	0.026	24.028	0.000	0.000	0.000	0.000	0.000	0.000
178	H	180	VAL	0	-0.040	-0.011	23.297	-0.005	-0.005	0.000	0.000	0.000	0.000
179	H	181	HIS	0	0.011	0.008	24.460	-0.003	-0.003	0.000	0.000	0.000	0.000
180	H	182	THR	0	0.018	0.009	23.814	0.005	0.005	0.000	0.000	0.000	0.000
181	H	183	PHE	0	-0.027	-0.001	25.586	-0.008	-0.008	0.000	0.000	0.000	0.000
182	H	184	PRO	0	0.017	-0.009	26.229	0.002	0.002	0.000	0.000	0.000	0.000
183	H	185	ALA	0	0.003	0.009	27.631	0.004	0.004	0.000	0.000	0.000	0.000
184	H	186	VAL	0	-0.025	-0.002	29.594	-0.004	-0.004	0.000	0.000	0.000	0.000
185	H	187	LEU	0	-0.010	-0.009	32.284	0.002	0.002	0.000	0.000	0.000	0.000
186	H	188	GLN	0	-0.057	-0.043	33.904	0.001	0.001	0.000	0.000	0.000	0.000
187	H	189	SER	0	0.052	0.022	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	190	SER	0	-0.019	-0.013	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
189	H	191	GLY	0	0.016	0.008	35.764	0.000	0.000	0.000	0.000	0.000	0.000
190	H	192	LEU	0	-0.076	-0.021	33.499	-0.001	-0.001	0.000	0.000	0.000	0.000
191	H	193	TYR	0	0.033	0.008	28.990	-0.002	-0.002	0.000	0.000	0.000	0.000
192	H	194	SER	0	-0.016	-0.012	32.112	0.006	0.006	0.000	0.000	0.000	0.000
193	H	195	LEU	0	-0.001	0.029	26.093	-0.003	-0.003	0.000	0.000	0.000	0.000
194	H	196	SER	0	0.027	0.003	30.694	0.005	0.005	0.000	0.000	0.000	0.000
195	H	197	SER	0	-0.032	-0.014	26.018	-0.001	-0.001	0.000	0.000	0.000	0.000
196	H	198	VAL	0	0.020	-0.006	28.756	0.003	0.003	0.000	0.000	0.000	0.000
197	H	199	VAL	0	0.008	0.010	27.327	0.000	0.000	0.000	0.000	0.000	0.000
198	H	200	THR	0	-0.028	-0.011	29.323	-0.003	-0.003	0.000	0.000	0.000	0.000
199	H	201	VAL	0	0.029	0.016	29.987	0.005	0.005	0.000	0.000	0.000	0.000
200	H	202	PRO	0	0.062	0.022	31.329	-0.006	-0.006	0.000	0.000	0.000	0.000
201	H	203	SER	0	0.041	0.020	34.600	0.002	0.002	0.000	0.000	0.000	0.000
202	H	204	SER	0	-0.025	-0.011	37.230	0.000	0.000	0.000	0.000	0.000	0.000
203	H	205	SER	0	-0.031	-0.016	33.848	0.002	0.002	0.000	0.000	0.000	0.000
204	H	206	LEU	0	-0.004	0.003	35.748	0.002	0.002	0.000	0.000	0.000	0.000
205	H	207	GLY	0	-0.013	0.001	37.641	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	208	THR	0	-0.006	-0.008	36.757	0.001	0.001	0.000	0.000	0.000	0.000
207	H	209	GLN	0	-0.045	-0.020	30.181	0.006	0.006	0.000	0.000	0.000	0.000
208	H	210	THR	0	-0.001	0.010	31.408	-0.004	-0.004	0.000	0.000	0.000	0.000
209	H	211	TYR	0	0.025	-0.011	29.594	0.009	0.009	0.000	0.000	0.000	0.000
210	H	212	ILE	0	0.013	-0.003	28.715	-0.007	-0.007	0.000	0.000	0.000	0.000
211	H	214	ASN	0	0.025	-0.003	23.802	0.002	0.002	0.000	0.000	0.000	0.000
212	H	215	VAL	0	0.014	0.007	24.491	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	216	ASN	0	-0.008	0.001	20.587	0.010	0.010	0.000	0.000	0.000	0.000
214	H	217	HIS	0	0.055	0.032	23.528	-0.003	-0.003	0.000	0.000	0.000	0.000
215	H	218	LYS	1	0.919	0.963	16.802	0.038	0.038	0.000	0.000	0.000	0.000
216	H	219	PRO	0	0.021	0.013	22.496	0.001	0.001	0.000	0.000	0.000	0.000
217	H	220	SER	0	-0.015	-0.039	24.609	0.001	0.001	0.000	0.000	0.000	0.000
218	H	221	ASN	0	-0.077	-0.034	24.024	0.008	0.008	0.000	0.000	0.000	0.000
219	H	222	THR	0	0.009	0.022	25.862	0.006	0.006	0.000	0.000	0.000	0.000
220	H	223	LYS	1	0.894	0.926	21.574	-0.097	-0.097	0.000	0.000	0.000	0.000
221	H	224	VAL	0	-0.008	0.006	26.816	0.000	0.000	0.000	0.000	0.000	0.000
222	H	225	ASP	-1	-0.819	-0.901	26.565	0.091	0.091	0.000	0.000	0.000	0.000
223	H	226	LYS	1	0.905	0.948	29.493	-0.044	-0.044	0.000	0.000	0.000	0.000
224	H	227	ARG	1	0.913	0.950	31.893	-0.059	-0.059	0.000	0.000	0.000	0.000
225	H	228	VAL	0	-0.039	-0.024	32.777	-0.006	-0.006	0.000	0.000	0.000	0.000
226	H	229	GLU	-1	-0.867	-0.923	35.171	0.052	0.052	0.000	0.000	0.000	0.000
227	H	230	PRO	0	0.009	-0.010	38.199	-0.003	-0.003	0.000	0.000	0.000	0.000
228	H	231	LYS	1	0.923	0.966	40.597	-0.022	-0.022	0.000	0.000	0.000	0.000
229	H	232	SER	0	0.024	0.024	43.587	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)